Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:14 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 57 15 3006 2245 320 Max 71 58 16 3011 2272 324 Sum 5073 4171 1149 216573 162709 23235 bravais-lattice index = 14 lattice parameter (alat) = 14.1340 a.u. unit-cell volume = 2198.0411 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 14.134047 celldm(2)= 1.000000 celldm(3)= 0.793150 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.191572 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.191572 0.981479 0.000000 ) a(3) = ( 0.000000 0.000000 0.793150 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.195187 -0.000000 ) b(2) = ( 0.000000 1.018871 -0.000000 ) b(3) = ( 0.000000 0.000000 1.260795 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( -0.3965751 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3151988), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6303977), wk = 0.0277778 k( 4) = ( 0.0000000 0.3396237 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3396237 0.3151988), wk = 0.1111111 k( 6) = ( 0.0000000 0.3396237 -0.6303977), wk = 0.0555556 k( 7) = ( 0.3333333 0.0650624 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0650624 0.3151988), wk = 0.1111111 k( 9) = ( 0.3333333 0.0650624 -0.6303977), wk = 0.0555556 k( 10) = ( 0.3333333 0.4046860 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4046860 0.3151988), wk = 0.1111111 k( 12) = ( 0.3333333 0.4046860 -0.6303977), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2745613 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2745613 0.3151988), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2745613 -0.6303977), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 216573 G-vectors FFT dimensions: ( 81, 81, 72) Smooth grid: 162709 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 570, 134) NL pseudopotentials 1.67 Mb ( 285, 384) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 3008) G-vector shells 0.01 Mb ( 1509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.66 Mb ( 570, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.57 Mb ( 384, 2, 134) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.96174, renormalised to 112.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 26.7 secs total energy = -802.96502666 Ry Harris-Foulkes estimate = -804.00033965 Ry estimated scf accuracy < 1.45941015 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 4.3 total cpu time spent up to now is 43.9 secs total energy = -803.03731492 Ry Harris-Foulkes estimate = -804.11099299 Ry estimated scf accuracy < 2.35120526 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.3 total cpu time spent up to now is 58.0 secs total energy = -803.58460042 Ry Harris-Foulkes estimate = -803.63288196 Ry estimated scf accuracy < 0.11831075 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.4 total cpu time spent up to now is 72.0 secs total energy = -803.60153248 Ry Harris-Foulkes estimate = -803.60545152 Ry estimated scf accuracy < 0.00967273 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-06, avg # of iterations = 6.9 total cpu time spent up to now is 89.5 secs total energy = -803.60305120 Ry Harris-Foulkes estimate = -803.60490001 Ry estimated scf accuracy < 0.00411056 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 2.9 total cpu time spent up to now is 103.4 secs total energy = -803.60395705 Ry Harris-Foulkes estimate = -803.60409340 Ry estimated scf accuracy < 0.00034678 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 116.2 secs total energy = -803.60400510 Ry Harris-Foulkes estimate = -803.60401385 Ry estimated scf accuracy < 0.00002332 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 3.0 total cpu time spent up to now is 131.0 secs total energy = -803.60401241 Ry Harris-Foulkes estimate = -803.60401251 Ry estimated scf accuracy < 0.00000091 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 145.1 secs total energy = -803.60401276 Ry Harris-Foulkes estimate = -803.60401275 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 158.6 secs total energy = -803.60401281 Ry Harris-Foulkes estimate = -803.60401280 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 173.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20447 PWs) bands (ev): -47.6160 -47.6160 -47.6159 -47.6159 -47.1175 -47.1175 -47.1172 -47.1172 -47.1171 -47.1171 -47.1169 -47.1169 -19.6727 -19.6727 -19.6712 -19.6712 -19.5045 -19.5045 -19.5037 -19.5037 -19.4826 -19.4826 -19.4808 -19.4808 -19.1844 -19.1844 -19.1821 -19.1821 -19.1724 -19.1724 -19.1691 -19.1691 -19.0160 -19.0160 -19.0135 -19.0135 -19.0016 -19.0016 -18.9992 -18.9992 -18.9967 -18.9967 -18.9962 -18.9962 -18.9839 -18.9839 -18.9826 -18.9826 -16.3952 -16.3952 -16.3797 -16.3797 -10.4625 -10.4625 -10.3906 -10.3906 -8.5378 -8.5378 -8.4914 -8.4914 -8.4836 -8.4836 -8.4705 -8.4705 -4.6565 -4.6565 -4.2483 -4.2483 -1.9267 -1.9267 -1.9164 -1.9164 -1.8942 -1.8942 -1.7284 -1.7284 -1.4921 -1.4921 -1.4462 -1.4462 0.2970 0.2970 0.6792 0.6792 0.7299 0.7299 0.8432 0.8432 1.0018 1.0018 1.1998 1.1998 1.4377 1.4377 1.9512 1.9512 2.0558 2.0558 2.0815 2.0815 2.4662 2.4662 2.5938 2.5938 2.6177 2.6177 2.6317 2.6317 2.7896 2.7896 3.0297 3.0297 6.0049 6.0049 6.2546 6.2546 7.1657 7.1657 7.6286 7.6286 7.7879 7.7879 7.9011 7.9011 8.3915 8.3915 8.4145 8.4145 8.7415 8.7415 9.1235 9.1235 9.6670 9.6671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3152 ( 20381 PWs) bands (ev): -47.6160 -47.6160 -47.6159 -47.6159 -47.1175 -47.1175 -47.1173 -47.1173 -47.1171 -47.1171 -47.1169 -47.1169 -19.6725 -19.6725 -19.6716 -19.6716 -19.5044 -19.5044 -19.5038 -19.5038 -19.4826 -19.4826 -19.4814 -19.4814 -19.1841 -19.1841 -19.1824 -19.1824 -19.1720 -19.1720 -19.1698 -19.1698 -19.0158 -19.0158 -19.0140 -19.0140 -19.0015 -19.0015 -18.9986 -18.9986 -18.9976 -18.9976 -18.9963 -18.9963 -18.9837 -18.9837 -18.9828 -18.9828 -16.3908 -16.3908 -16.3798 -16.3798 -10.4627 -10.4627 -10.4122 -10.4122 -8.5223 -8.5223 -8.4838 -8.4838 -8.4811 -8.4811 -8.4662 -8.4662 -4.5754 -4.5754 -4.2748 -4.2748 -1.8783 -1.8783 -1.8766 -1.8766 -1.8706 -1.8706 -1.6995 -1.6995 -1.6052 -1.6052 -1.5125 -1.5125 0.3151 0.3151 0.6594 0.6594 0.6666 0.6666 0.7500 0.7500 1.0042 1.0042 1.2968 1.2968 1.5476 1.5476 1.6504 1.6504 1.9356 1.9356 2.0356 2.0356 2.5275 2.5275 2.5604 2.5604 2.5903 2.5903 2.6485 2.6485 2.8775 2.8775 3.0118 3.0118 6.1530 6.1530 6.3252 6.3252 7.6162 7.6162 7.6529 7.6529 7.7301 7.7301 7.8303 7.8303 8.2455 8.2455 8.5328 8.5328 8.8125 8.8125 9.1078 9.1078 9.9616 9.9617 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6304 ( 20294 PWs) bands (ev): -47.6159 -47.6159 -47.6159 -47.6159 -47.1173 -47.1173 -47.1173 -47.1173 -47.1170 -47.1170 -47.1170 -47.1170 -19.6721 -19.6721 -19.6721 -19.6721 -19.5040 -19.5040 -19.5040 -19.5040 -19.4823 -19.4823 -19.4823 -19.4823 -19.1833 -19.1833 -19.1833 -19.1833 -19.1710 -19.1710 -19.1710 -19.1710 -19.0151 -19.0151 -19.0151 -19.0151 -19.0002 -19.0002 -19.0002 -19.0002 -18.9969 -18.9969 -18.9969 -18.9969 -18.9832 -18.9832 -18.9832 -18.9832 -16.3832 -16.3832 -16.3832 -16.3832 -10.4483 -10.4483 -10.4483 -10.4483 -8.4954 -8.4954 -8.4954 -8.4954 -8.4663 -8.4663 -8.4663 -8.4663 -4.3995 -4.3995 -4.3995 -4.3995 -1.8184 -1.8184 -1.8184 -1.8184 -1.7868 -1.7868 -1.7868 -1.7868 -1.6249 -1.6249 -1.6249 -1.6249 0.4532 0.4532 0.4532 0.4532 0.6562 0.6562 0.6562 0.6562 1.1330 1.1330 1.1330 1.1330 1.6137 1.6137 1.6137 1.6137 1.8729 1.8729 1.8729 1.8729 2.5210 2.5210 2.5210 2.5210 2.6589 2.6589 2.6589 2.6589 2.9761 2.9761 2.9761 2.9761 6.3232 6.3232 6.3232 6.3232 7.6556 7.6556 7.6556 7.6556 7.7151 7.7151 7.7151 7.7151 8.6961 8.6961 8.6961 8.6961 9.1413 9.1413 9.1413 9.1413 10.1754 10.1755 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3396-0.0000 ( 20365 PWs) bands (ev): -47.6160 -47.6160 -47.6158 -47.6158 -47.1175 -47.1175 -47.1172 -47.1172 -47.1171 -47.1171 -47.1169 -47.1169 -19.6725 -19.6725 -19.6711 -19.6711 -19.5043 -19.5043 -19.5036 -19.5035 -19.4825 -19.4823 -19.4807 -19.4807 -19.1843 -19.1842 -19.1823 -19.1820 -19.1723 -19.1719 -19.1699 -19.1693 -19.0156 -19.0153 -19.0138 -19.0136 -19.0015 -19.0011 -18.9999 -18.9994 -18.9970 -18.9967 -18.9959 -18.9958 -18.9842 -18.9841 -18.9830 -18.9829 -16.3912 -16.3912 -16.3832 -16.3832 -10.4379 -10.4379 -10.4014 -10.4013 -8.5782 -8.5781 -8.5029 -8.5027 -8.4819 -8.4818 -8.4684 -8.4681 -4.5128 -4.5127 -4.3055 -4.3055 -1.9110 -1.9103 -1.8915 -1.8908 -1.8190 -1.8176 -1.6733 -1.6726 -1.5691 -1.5682 -1.5485 -1.5474 0.4166 0.4170 0.6375 0.6386 0.7417 0.7420 0.8407 0.8440 1.0984 1.1256 1.3367 1.3641 1.4449 1.4690 1.5475 1.5765 1.7963 1.8344 2.0650 2.0758 2.3170 2.3294 2.5138 2.5169 2.6315 2.6402 2.6688 2.6752 2.7320 2.7343 2.9111 2.9234 6.5124 6.5141 6.6314 6.6336 7.5767 7.5786 7.8215 7.8258 8.0028 8.0076 8.1613 8.1648 8.3445 8.3474 8.5250 8.5286 8.7810 8.7826 8.8451 8.8464 9.6204 9.6215 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3396 0.3152 ( 20353 PWs) bands (ev): -47.6159 -47.6159 -47.6159 -47.6159 -47.1174 -47.1174 -47.1173 -47.1173 -47.1171 -47.1171 -47.1169 -47.1169 -19.6725 -19.6724 -19.6715 -19.6714 -19.5042 -19.5041 -19.5037 -19.5036 -19.4826 -19.4825 -19.4814 -19.4813 -19.1843 -19.1838 -19.1828 -19.1823 -19.1721 -19.1718 -19.1704 -19.1699 -19.0159 -19.0152 -19.0143 -19.0138 -19.0015 -19.0010 -18.9994 -18.9987 -18.9978 -18.9976 -18.9964 -18.9958 -18.9842 -18.9838 -18.9833 -18.9827 -16.3880 -16.3879 -16.3823 -16.3822 -10.4430 -10.4430 -10.4174 -10.4173 -8.5603 -8.5589 -8.5042 -8.5014 -8.4779 -8.4763 -8.4644 -8.4614 -4.4535 -4.4534 -4.3004 -4.3003 -1.9041 -1.9036 -1.8655 -1.8639 -1.8052 -1.8036 -1.6984 -1.6949 -1.6174 -1.6155 -1.5126 -1.5117 0.3704 0.3743 0.5592 0.5660 0.6972 0.7025 0.7987 0.8099 0.9338 0.9428 1.1898 1.1964 1.4913 1.4986 1.6555 1.6646 1.9173 1.9292 2.0128 2.0198 2.3320 2.3400 2.5211 2.5300 2.5772 2.5897 2.6445 2.6597 2.8151 2.8171 2.9278 2.9342 6.5445 6.5461 6.6191 6.6215 7.7966 7.8006 7.8654 7.8685 8.0080 8.0117 8.1147 8.1204 8.3178 8.3208 8.5659 8.5670 8.6490 8.6533 9.3839 9.3863 9.6822 9.6863 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3396-0.6304 ( 20346 PWs) bands (ev): -47.6159 -47.6159 -47.6159 -47.6159 -47.1173 -47.1173 -47.1173 -47.1173 -47.1170 -47.1170 -47.1170 -47.1170 -19.6721 -19.6721 -19.6720 -19.6720 -19.5039 -19.5039 -19.5038 -19.5038 -19.4824 -19.4824 -19.4822 -19.4822 -19.1838 -19.1838 -19.1830 -19.1830 -19.1713 -19.1713 -19.1711 -19.1711 -19.0157 -19.0157 -19.0144 -19.0144 -19.0006 -19.0006 -18.9997 -18.9997 -18.9974 -18.9974 -18.9968 -18.9968 -18.9840 -18.9840 -18.9829 -18.9829 -16.3831 -16.3831 -16.3829 -16.3829 -10.4407 -10.4407 -10.4407 -10.4407 -8.5249 -8.5249 -8.5221 -8.5221 -8.4647 -8.4647 -8.4619 -8.4619 -4.3452 -4.3452 -4.3451 -4.3451 -1.8972 -1.8972 -1.8920 -1.8920 -1.7374 -1.7374 -1.7360 -1.7360 -1.5607 -1.5607 -1.5525 -1.5525 0.4045 0.4045 0.4140 0.4140 0.6803 0.6803 0.6905 0.6905 0.9174 0.9174 0.9226 0.9226 1.7005 1.7005 1.7198 1.7198 1.9208 1.9208 1.9437 1.9437 2.4330 2.4330 2.4411 2.4411 2.5932 2.5932 2.6101 2.6101 2.9051 2.9051 2.9084 2.9084 6.5926 6.5926 6.5969 6.5969 7.8254 7.8254 7.8311 7.8311 8.1071 8.1071 8.1150 8.1150 8.5120 8.5120 8.5196 8.5196 9.1351 9.1351 9.1362 9.1362 10.0773 10.0810 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0651-0.0000 ( 20365 PWs) bands (ev): -47.6160 -47.6160 -47.6158 -47.6158 -47.1175 -47.1175 -47.1172 -47.1172 -47.1171 -47.1171 -47.1169 -47.1169 -19.6725 -19.6725 -19.6711 -19.6711 -19.5043 -19.5043 -19.5036 -19.5035 -19.4825 -19.4823 -19.4807 -19.4807 -19.1843 -19.1842 -19.1823 -19.1820 -19.1723 -19.1719 -19.1699 -19.1693 -19.0156 -19.0153 -19.0138 -19.0136 -19.0015 -19.0011 -18.9999 -18.9994 -18.9970 -18.9967 -18.9959 -18.9958 -18.9842 -18.9841 -18.9830 -18.9829 -16.3912 -16.3912 -16.3832 -16.3832 -10.4379 -10.4379 -10.4014 -10.4013 -8.5782 -8.5781 -8.5029 -8.5027 -8.4819 -8.4818 -8.4684 -8.4681 -4.5128 -4.5127 -4.3055 -4.3055 -1.9110 -1.9103 -1.8915 -1.8908 -1.8190 -1.8176 -1.6733 -1.6726 -1.5691 -1.5682 -1.5485 -1.5474 0.4166 0.4170 0.6375 0.6386 0.7417 0.7420 0.8407 0.8440 1.0984 1.1256 1.3367 1.3641 1.4449 1.4690 1.5475 1.5765 1.7963 1.8344 2.0650 2.0758 2.3170 2.3294 2.5138 2.5169 2.6315 2.6402 2.6688 2.6752 2.7320 2.7343 2.9111 2.9234 6.5124 6.5141 6.6314 6.6336 7.5767 7.5786 7.8215 7.8258 8.0028 8.0076 8.1613 8.1648 8.3445 8.3474 8.5250 8.5286 8.7810 8.7826 8.8451 8.8464 9.6204 9.6215 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0651 0.3152 ( 20353 PWs) bands (ev): -47.6159 -47.6159 -47.6159 -47.6159 -47.1174 -47.1174 -47.1173 -47.1173 -47.1171 -47.1171 -47.1169 -47.1169 -19.6725 -19.6724 -19.6715 -19.6714 -19.5042 -19.5041 -19.5037 -19.5036 -19.4826 -19.4825 -19.4814 -19.4813 -19.1843 -19.1838 -19.1828 -19.1823 -19.1721 -19.1718 -19.1704 -19.1699 -19.0159 -19.0152 -19.0143 -19.0138 -19.0015 -19.0010 -18.9994 -18.9987 -18.9978 -18.9976 -18.9964 -18.9958 -18.9842 -18.9838 -18.9833 -18.9827 -16.3880 -16.3879 -16.3823 -16.3822 -10.4430 -10.4430 -10.4174 -10.4173 -8.5603 -8.5589 -8.5042 -8.5014 -8.4779 -8.4763 -8.4644 -8.4614 -4.4535 -4.4534 -4.3004 -4.3003 -1.9041 -1.9036 -1.8655 -1.8639 -1.8052 -1.8036 -1.6984 -1.6949 -1.6174 -1.6155 -1.5126 -1.5117 0.3704 0.3743 0.5592 0.5660 0.6972 0.7025 0.7987 0.8099 0.9338 0.9428 1.1898 1.1964 1.4913 1.4986 1.6555 1.6646 1.9173 1.9292 2.0128 2.0198 2.3320 2.3400 2.5211 2.5300 2.5772 2.5897 2.6445 2.6597 2.8151 2.8171 2.9278 2.9342 6.5445 6.5461 6.6191 6.6215 7.7966 7.8006 7.8654 7.8685 8.0080 8.0117 8.1147 8.1204 8.3178 8.3208 8.5659 8.5670 8.6490 8.6533 9.3839 9.3863 9.6822 9.6863 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0651-0.6304 ( 20346 PWs) bands (ev): -47.6159 -47.6159 -47.6159 -47.6159 -47.1173 -47.1173 -47.1173 -47.1173 -47.1170 -47.1170 -47.1170 -47.1170 -19.6721 -19.6721 -19.6720 -19.6720 -19.5039 -19.5039 -19.5038 -19.5038 -19.4824 -19.4824 -19.4822 -19.4822 -19.1838 -19.1838 -19.1830 -19.1830 -19.1713 -19.1713 -19.1711 -19.1711 -19.0157 -19.0157 -19.0144 -19.0144 -19.0006 -19.0006 -18.9997 -18.9997 -18.9974 -18.9974 -18.9968 -18.9968 -18.9840 -18.9840 -18.9829 -18.9829 -16.3831 -16.3831 -16.3829 -16.3829 -10.4407 -10.4407 -10.4407 -10.4407 -8.5249 -8.5249 -8.5221 -8.5221 -8.4647 -8.4647 -8.4619 -8.4619 -4.3452 -4.3452 -4.3451 -4.3451 -1.8972 -1.8972 -1.8920 -1.8920 -1.7374 -1.7374 -1.7360 -1.7360 -1.5607 -1.5607 -1.5525 -1.5525 0.4045 0.4045 0.4140 0.4140 0.6803 0.6803 0.6905 0.6905 0.9174 0.9174 0.9226 0.9226 1.7005 1.7005 1.7198 1.7198 1.9208 1.9208 1.9437 1.9437 2.4330 2.4330 2.4411 2.4411 2.5932 2.5932 2.6101 2.6101 2.9051 2.9051 2.9084 2.9084 6.5926 6.5926 6.5969 6.5969 7.8254 7.8254 7.8311 7.8311 8.1071 8.1071 8.1150 8.1150 8.5120 8.5120 8.5196 8.5196 9.1351 9.1351 9.1362 9.1362 10.0782 10.0812 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4047-0.0000 ( 20356 PWs) bands (ev): -47.6160 -47.6160 -47.6158 -47.6158 -47.1175 -47.1175 -47.1172 -47.1172 -47.1171 -47.1171 -47.1169 -47.1169 -19.6724 -19.6724 -19.6711 -19.6710 -19.5042 -19.5041 -19.5034 -19.5033 -19.4824 -19.4822 -19.4806 -19.4806 -19.1843 -19.1839 -19.1826 -19.1824 -19.1722 -19.1715 -19.1704 -19.1697 -19.0152 -19.0150 -19.0142 -19.0141 -19.0017 -19.0005 -19.0001 -18.9995 -18.9980 -18.9975 -18.9952 -18.9952 -18.9843 -18.9840 -18.9831 -18.9829 -16.3878 -16.3877 -16.3862 -16.3862 -10.4122 -10.4121 -10.4119 -10.4119 -8.6358 -8.6354 -8.5540 -8.5536 -8.4534 -8.4531 -8.4328 -8.4326 -4.4013 -4.4012 -4.3312 -4.3311 -1.8772 -1.8768 -1.8307 -1.8297 -1.7698 -1.7688 -1.7121 -1.7108 -1.6697 -1.6696 -1.5237 -1.5230 0.4448 0.4452 0.6592 0.6608 0.7290 0.7324 0.7942 0.7953 1.2366 1.2539 1.3540 1.3652 1.4535 1.4610 1.5700 1.5889 1.6137 1.6168 1.8046 1.8114 2.2614 2.2755 2.3974 2.4069 2.4700 2.4876 2.7149 2.7407 2.8007 2.8097 2.9339 2.9375 6.8890 6.8904 7.1782 7.1788 7.5841 7.5849 7.5896 7.5928 8.1417 8.1430 8.3705 8.3715 8.5769 8.5824 8.6506 8.6541 9.0958 9.1029 9.1560 9.1606 9.5874 9.5875 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4047 0.3152 ( 20369 PWs) bands (ev): -47.6159 -47.6159 -47.6159 -47.6159 -47.1174 -47.1174 -47.1173 -47.1173 -47.1171 -47.1171 -47.1169 -47.1169 -19.6724 -19.6723 -19.6714 -19.6714 -19.5041 -19.5039 -19.5035 -19.5034 -19.4825 -19.4824 -19.4813 -19.4813 -19.1842 -19.1839 -19.1829 -19.1827 -19.1720 -19.1716 -19.1708 -19.1702 -19.0156 -19.0154 -19.0145 -19.0141 -19.0013 -19.0010 -18.9995 -18.9990 -18.9983 -18.9981 -18.9959 -18.9957 -18.9841 -18.9840 -18.9830 -18.9829 -16.3855 -16.3854 -16.3844 -16.3843 -10.4228 -10.4228 -10.4226 -10.4226 -8.6036 -8.6032 -8.5289 -8.5285 -8.4749 -8.4749 -8.4418 -8.4418 -4.3547 -4.3546 -4.3026 -4.3026 -1.8466 -1.8458 -1.8306 -1.8305 -1.8042 -1.8041 -1.7588 -1.7586 -1.6025 -1.6016 -1.5257 -1.5256 0.3655 0.3657 0.5587 0.5625 0.7149 0.7160 0.7961 0.7985 0.9858 0.9935 1.1230 1.1238 1.4944 1.4998 1.6186 1.6254 1.7800 1.7818 1.9236 1.9353 2.2904 2.2915 2.4613 2.4615 2.4771 2.4845 2.6867 2.7001 2.8041 2.8060 2.9064 2.9108 6.8773 6.8797 7.0645 7.0651 7.6930 7.6937 7.7472 7.7491 8.1838 8.1842 8.3114 8.3151 8.6286 8.6358 8.6964 8.6996 9.0803 9.0862 9.4513 9.4534 9.7457 9.7463 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4047-0.6304 ( 20378 PWs) bands (ev): -47.6159 -47.6159 -47.6159 -47.6159 -47.1174 -47.1174 -47.1174 -47.1174 -47.1170 -47.1170 -47.1170 -47.1170 -19.6720 -19.6720 -19.6719 -19.6719 -19.5038 -19.5038 -19.5036 -19.5036 -19.4824 -19.4824 -19.4822 -19.4822 -19.1839 -19.1839 -19.1831 -19.1831 -19.1714 -19.1714 -19.1713 -19.1713 -19.0158 -19.0158 -19.0145 -19.0145 -19.0005 -19.0005 -18.9998 -18.9998 -18.9976 -18.9976 -18.9970 -18.9970 -18.9840 -18.9840 -18.9829 -18.9829 -16.3829 -16.3829 -16.3827 -16.3827 -10.4333 -10.4333 -10.4333 -10.4333 -8.5352 -8.5352 -8.5315 -8.5315 -8.4796 -8.4796 -8.4759 -8.4759 -4.2908 -4.2908 -4.2906 -4.2906 -1.8860 -1.8860 -1.8784 -1.8784 -1.7410 -1.7410 -1.7388 -1.7388 -1.5545 -1.5545 -1.5463 -1.5463 0.3658 0.3658 0.3751 0.3751 0.7110 0.7110 0.7180 0.7180 0.9064 0.9064 0.9206 0.9206 1.6636 1.6636 1.6902 1.6902 1.8225 1.8225 1.8438 1.8438 2.4308 2.4308 2.4345 2.4345 2.5446 2.5446 2.5529 2.5529 2.8655 2.8655 2.8720 2.8720 6.9011 6.9011 6.9090 6.9090 7.8837 7.8837 7.8941 7.8941 8.3835 8.3835 8.3899 8.3899 8.6075 8.6075 8.6129 8.6129 9.0442 9.0442 9.0466 9.0466 10.0397 10.0446 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2746-0.0000 ( 20374 PWs) bands (ev): -47.6160 -47.6160 -47.6159 -47.6159 -47.1175 -47.1175 -47.1172 -47.1172 -47.1171 -47.1171 -47.1169 -47.1169 -19.6725 -19.6724 -19.6711 -19.6710 -19.5042 -19.5041 -19.5034 -19.5034 -19.4824 -19.4822 -19.4806 -19.4806 -19.1844 -19.1842 -19.1827 -19.1824 -19.1722 -19.1716 -19.1702 -19.1697 -19.0159 -19.0151 -19.0146 -19.0138 -19.0014 -19.0011 -19.0001 -18.9997 -18.9976 -18.9975 -18.9953 -18.9952 -18.9839 -18.9838 -18.9828 -18.9826 -16.3918 -16.3917 -16.3823 -16.3822 -10.4304 -10.4304 -10.3936 -10.3935 -8.6067 -8.6067 -8.5998 -8.5997 -8.4379 -8.4379 -8.4299 -8.4299 -4.4365 -4.4365 -4.2963 -4.2963 -1.8788 -1.8788 -1.8371 -1.8339 -1.8293 -1.8287 -1.7508 -1.7502 -1.5878 -1.5861 -1.4780 -1.4775 0.4543 0.4572 0.4898 0.4913 0.7412 0.7440 0.8309 0.8333 1.1756 1.1807 1.2086 1.2193 1.4687 1.4993 1.7216 1.7361 1.8091 1.8206 1.9630 1.9647 2.2045 2.2059 2.2487 2.2626 2.5149 2.5173 2.6986 2.7012 2.7963 2.8235 2.9563 2.9876 6.6042 6.6083 6.9236 6.9294 7.4387 7.4435 8.0432 8.0477 8.2531 8.2543 8.3175 8.3250 8.6435 8.6446 8.6849 8.6879 8.8619 8.8690 9.1126 9.1145 9.6621 9.6865 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2746 0.3152 ( 20356 PWs) bands (ev): -47.6159 -47.6159 -47.6159 -47.6159 -47.1174 -47.1174 -47.1173 -47.1173 -47.1171 -47.1171 -47.1169 -47.1169 -19.6724 -19.6723 -19.6714 -19.6713 -19.5040 -19.5040 -19.5035 -19.5035 -19.4825 -19.4824 -19.4813 -19.4813 -19.1842 -19.1840 -19.1830 -19.1828 -19.1720 -19.1716 -19.1706 -19.1702 -19.0159 -19.0153 -19.0148 -19.0143 -19.0014 -19.0009 -18.9995 -18.9991 -18.9982 -18.9982 -18.9959 -18.9956 -18.9836 -18.9835 -18.9830 -18.9827 -16.3883 -16.3883 -16.3816 -16.3816 -10.4358 -10.4358 -10.4099 -10.4099 -8.5745 -8.5744 -8.5695 -8.5693 -8.4546 -8.4546 -8.4490 -8.4489 -4.3819 -4.3818 -4.2781 -4.2781 -1.8416 -1.8405 -1.8252 -1.8228 -1.8151 -1.8147 -1.7187 -1.7176 -1.6139 -1.6122 -1.5724 -1.5720 0.4832 0.4839 0.4919 0.4927 0.7100 0.7114 0.7239 0.7250 1.0077 1.0126 1.2548 1.2590 1.3414 1.3494 1.6795 1.6813 1.7951 1.7981 1.9108 1.9118 2.3636 2.3686 2.3692 2.3748 2.5095 2.5129 2.6623 2.6643 2.7782 2.7908 2.9479 2.9671 6.6935 6.6964 6.9566 6.9612 7.7032 7.7078 8.0627 8.0654 8.3423 8.3456 8.3921 8.3943 8.4857 8.4894 8.6113 8.6120 8.6979 8.6992 9.4324 9.4332 9.7770 9.7806 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2746-0.6304 ( 20352 PWs) bands (ev): -47.6159 -47.6159 -47.6159 -47.6159 -47.1173 -47.1173 -47.1173 -47.1173 -47.1170 -47.1170 -47.1170 -47.1170 -19.6720 -19.6720 -19.6719 -19.6719 -19.5037 -19.5037 -19.5037 -19.5037 -19.4823 -19.4823 -19.4822 -19.4822 -19.1836 -19.1836 -19.1836 -19.1836 -19.1713 -19.1713 -19.1713 -19.1713 -19.0154 -19.0154 -19.0153 -19.0153 -19.0005 -19.0005 -19.0000 -19.0000 -18.9975 -18.9975 -18.9969 -18.9969 -18.9832 -18.9832 -18.9831 -18.9831 -16.3828 -16.3828 -16.3828 -16.3828 -10.4337 -10.4337 -10.4337 -10.4337 -8.5070 -8.5070 -8.5069 -8.5069 -8.5033 -8.5033 -8.5033 -8.5033 -4.2935 -4.2935 -4.2934 -4.2934 -1.8232 -1.8232 -1.8215 -1.8215 -1.7332 -1.7332 -1.7331 -1.7331 -1.6428 -1.6428 -1.6414 -1.6414 0.5236 0.5236 0.5247 0.5247 0.6010 0.6010 0.6012 0.6012 1.0124 1.0124 1.0158 1.0158 1.4969 1.4969 1.4987 1.4987 1.8510 1.8510 1.8525 1.8525 2.4891 2.4891 2.4994 2.4994 2.5378 2.5378 2.5408 2.5408 2.8564 2.8564 2.8624 2.8624 6.8587 6.8587 6.8607 6.8607 7.9603 7.9603 7.9617 7.9617 8.4003 8.4003 8.4008 8.4008 8.5335 8.5335 8.5349 8.5349 9.1588 9.1588 9.1622 9.1622 10.0120 10.0584 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7796 ev ! total energy = -803.60401281 Ry Harris-Foulkes estimate = -803.60401281 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -559.97397377 Ry hartree contribution = 317.68254553 Ry xc contribution = -144.01627491 Ry ewald contribution = -417.29630967 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Na3PS3O.save init_run : 10.74s CPU 6.05s WALL ( 1 calls) electrons : 236.00s CPU 163.14s WALL ( 1 calls) Called by init_run: wfcinit : 8.76s CPU 4.87s WALL ( 1 calls) potinit : 0.34s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 188.13s CPU 137.48s WALL ( 11 calls) sum_band : 41.20s CPU 21.93s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.17s CPU 0.10s WALL ( 12 calls) newd : 6.50s CPU 3.63s WALL ( 12 calls) mix_rho : 0.21s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.77s CPU 0.39s WALL ( 345 calls) cegterg : 178.74s CPU 132.62s WALL ( 165 calls) Called by sum_band: sum_band:bec : 5.84s CPU 2.94s WALL ( 165 calls) addusdens : 2.24s CPU 1.41s WALL ( 11 calls) Called by *egterg: h_psi : 119.60s CPU 79.59s WALL ( 796 calls) s_psi : 18.73s CPU 14.32s WALL ( 796 calls) g_psi : 0.19s CPU 0.14s WALL ( 616 calls) cdiaghg : 27.07s CPU 25.59s WALL ( 781 calls) cegterg:over : 5.94s CPU 5.93s WALL ( 616 calls) cegterg:upda : 5.88s CPU 4.97s WALL ( 616 calls) cegterg:last : 1.71s CPU 1.70s WALL ( 165 calls) cdiaghg:chol : 1.28s CPU 1.23s WALL ( 781 calls) cdiaghg:inve : 0.85s CPU 0.92s WALL ( 781 calls) cdiaghg:para : 1.96s CPU 1.83s WALL ( 1562 calls) Called by h_psi: h_psi:vloc : 95.35s CPU 62.82s WALL ( 796 calls) h_psi:vnl : 23.97s CPU 16.56s WALL ( 796 calls) add_vuspsi : 12.48s CPU 8.63s WALL ( 796 calls) General routines calbec : 18.06s CPU 11.29s WALL ( 961 calls) fft : 0.89s CPU 0.48s WALL ( 356 calls) ffts : 0.16s CPU 0.09s WALL ( 92 calls) fftw : 116.06s CPU 73.26s WALL ( 285408 calls) interpolate : 0.29s CPU 0.16s WALL ( 92 calls) Parallel routines fft_scatter : 65.57s CPU 44.04s WALL ( 285856 calls) PWSCF : 4m16.52s CPU 3m 7.77s WALL This run was terminated on: 17:16:22 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=