Program PWSCF v.5.4.0 starts on 20Mar2017 at 16:53:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 79 78 21 3439 3374 477 Max 80 79 22 3443 3391 480 Sum 5695 5635 1531 247787 243491 34455 bravais-lattice index = 14 lattice parameter (alat) = 15.9776 a.u. unit-cell volume = 2517.6648 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 80.0000 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)= 15.977633 celldm(2)= 1.000000 celldm(3)= 0.712738 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.712738 ) 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 1.403040 ) PseudoPot. # 1 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. # 2 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Cs 9.00 132.90550 Cs( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 ) ( 0 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 inv. 180 deg rotation - cart. axis [0,1,0] 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 inv. 180 deg rotation - cryst. axis [1,-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 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 10 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 0.3507600), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7015200), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3507600), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7015200), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3507600), wk = 0.0555556 k( 9) = ( 0.3333333 0.5773503 -0.7015200), wk = 0.0555556 k( 10) = ( -0.3333333 -0.5773503 0.3507600), 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 = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( -0.3333333 -0.3333333 0.2500000), wk = 0.0555556 Dense grid: 247787 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 243491 G-vectors FFT dimensions: ( 96, 96, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.68 Mb ( 860, 128) NL pseudopotentials 2.51 Mb ( 430, 382) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3443) G-vector shells 0.01 Mb ( 1694) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.72 Mb ( 860, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 1.49 Mb ( 382, 2, 128) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 105.88429, renormalised to 106.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 20.8 secs total energy = -510.00754218 Ry Harris-Foulkes estimate = -513.83241947 Ry estimated scf accuracy < 4.95304811 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 4.0 total cpu time spent up to now is 39.4 secs total energy = -510.08126160 Ry Harris-Foulkes estimate = -515.18467748 Ry estimated scf accuracy < 12.44040380 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 4.1 total cpu time spent up to now is 55.0 secs total energy = -512.49948452 Ry Harris-Foulkes estimate = -512.69218201 Ry estimated scf accuracy < 0.51970442 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 4.9 total cpu time spent up to now is 68.6 secs total energy = -512.56259077 Ry Harris-Foulkes estimate = -512.58738603 Ry estimated scf accuracy < 0.06989179 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 6.3 total cpu time spent up to now is 87.7 secs total energy = -512.59888237 Ry Harris-Foulkes estimate = -512.60977344 Ry estimated scf accuracy < 0.02753528 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 2.6 total cpu time spent up to now is 98.8 secs total energy = -512.60057337 Ry Harris-Foulkes estimate = -512.60164151 Ry estimated scf accuracy < 0.00245889 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 5.1 total cpu time spent up to now is 119.4 secs total energy = -512.60366457 Ry Harris-Foulkes estimate = -512.60553461 Ry estimated scf accuracy < 0.00633931 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 3.4 total cpu time spent up to now is 130.8 secs total energy = -512.60341523 Ry Harris-Foulkes estimate = -512.60398758 Ry estimated scf accuracy < 0.00157291 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 4.9 total cpu time spent up to now is 147.8 secs total energy = -512.60413965 Ry Harris-Foulkes estimate = -512.60430629 Ry estimated scf accuracy < 0.00049905 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 1.0 total cpu time spent up to now is 158.4 secs total energy = -512.60413419 Ry Harris-Foulkes estimate = -512.60417321 Ry estimated scf accuracy < 0.00009699 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 4.0 total cpu time spent up to now is 174.7 secs total energy = -512.60420956 Ry Harris-Foulkes estimate = -512.60422854 Ry estimated scf accuracy < 0.00009709 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 184.6 secs total energy = -512.60419471 Ry Harris-Foulkes estimate = -512.60421159 Ry estimated scf accuracy < 0.00004615 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 3.8 total cpu time spent up to now is 199.0 secs total energy = -512.60420922 Ry Harris-Foulkes estimate = -512.60421020 Ry estimated scf accuracy < 0.00000508 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-09, avg # of iterations = 2.3 total cpu time spent up to now is 210.4 secs total energy = -512.60420915 Ry Harris-Foulkes estimate = -512.60420946 Ry estimated scf accuracy < 0.00000225 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 224.2 secs total energy = -512.60420931 Ry Harris-Foulkes estimate = -512.60420945 Ry estimated scf accuracy < 0.00000055 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 3.9 total cpu time spent up to now is 236.8 secs total energy = -512.60420936 Ry Harris-Foulkes estimate = -512.60420939 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 253.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30465 PWs) bands (ev): -16.7257 -16.7257 -16.1577 -16.1577 -15.5117 -15.5117 -15.5044 -15.5044 -14.8825 -14.8825 -14.8811 -14.8811 -14.8615 -14.8615 -14.4842 -14.4842 -14.4740 -14.4740 -13.6264 -13.6264 -13.4244 -13.4244 -13.4226 -13.4226 -7.7555 -7.7555 -5.8325 -5.8325 -5.2640 -5.2640 -5.2565 -5.2565 -3.8483 -3.8483 -3.7531 -3.7531 -3.7374 -3.7374 -3.3308 -3.3308 -2.5546 -2.5546 -2.4645 -2.4645 -2.4633 -2.4633 -2.4027 -2.4027 -2.3013 -2.3013 -2.1675 -2.1675 -2.0188 -2.0188 -1.8062 -1.8062 -1.6343 -1.6343 -1.2517 -1.2517 -1.1575 -1.1575 -0.7034 -0.7034 -0.4521 -0.4521 -0.4165 -0.4165 0.1646 0.1646 0.2114 0.2114 0.4914 0.4914 0.9479 0.9479 0.9512 0.9512 1.1728 1.1728 1.1736 1.1736 1.7728 1.7728 2.2465 2.2465 2.2608 2.2608 2.3670 2.3670 2.5798 2.5798 2.6085 2.6085 2.6170 2.6170 2.6488 2.6488 3.0280 3.0280 3.1862 3.1862 3.7905 3.7905 3.7908 3.7908 7.4837 7.4837 8.0368 8.0368 8.0739 8.0739 8.6617 8.6617 8.7246 8.7246 8.9293 8.9293 9.0942 9.0942 9.1563 9.1563 9.1876 9.1876 9.2388 9.2388 9.5555 9.5555 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 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 0.3508 ( 30434 PWs) bands (ev): -16.7168 -16.7168 -16.1572 -16.1572 -15.5087 -15.5087 -15.5013 -15.5012 -14.8890 -14.8890 -14.8731 -14.8731 -14.8720 -14.8719 -14.4942 -14.4942 -14.4838 -14.4837 -13.6085 -13.6085 -13.4302 -13.4302 -13.4287 -13.4287 -7.7521 -7.7521 -5.8442 -5.8442 -5.2801 -5.2801 -5.2745 -5.2681 -3.8161 -3.8161 -3.7457 -3.7457 -3.7349 -3.7021 -3.3486 -3.3486 -2.6817 -2.6817 -2.4567 -2.4477 -2.4477 -2.4379 -2.4053 -2.4053 -2.2514 -2.2260 -2.2013 -2.2013 -1.8620 -1.8620 -1.7223 -1.7148 -1.6579 -1.6579 -1.2945 -1.2902 -1.2621 -1.2621 -0.8328 -0.8328 -0.3989 -0.3753 -0.3592 -0.3592 0.1661 0.1661 0.1880 0.2082 0.5977 0.5977 0.9199 0.9631 0.9631 0.9684 1.1544 1.1566 1.1566 1.1686 1.8303 1.8303 2.2820 2.2820 2.2838 2.2973 2.3053 2.3053 2.5832 2.5832 2.6107 2.6107 2.6687 2.6687 2.6715 2.6729 2.9547 2.9547 3.2184 3.2184 3.7436 3.7436 3.7440 3.7492 7.3390 7.3390 8.0998 8.0998 8.1319 8.1327 8.6129 8.6129 8.6801 8.6801 8.7068 8.7149 8.9769 8.9769 9.0159 9.0255 9.2023 9.2023 9.2344 9.2344 9.8055 9.8207 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 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 0.0000-0.7015 ( 30464 PWs) bands (ev): -16.7078 -16.7078 -16.1567 -16.1567 -15.5057 -15.5057 -15.4981 -15.4981 -14.9161 -14.9161 -14.8632 -14.8632 -14.8624 -14.8624 -14.5047 -14.5047 -14.4939 -14.4939 -13.5912 -13.5912 -13.4361 -13.4361 -13.4348 -13.4348 -7.7488 -7.7488 -5.8560 -5.8560 -5.2956 -5.2956 -5.2854 -5.2854 -3.8342 -3.8342 -3.7017 -3.7017 -3.6561 -3.6561 -3.3998 -3.3998 -2.7850 -2.7850 -2.4273 -2.4273 -2.4254 -2.4254 -2.3213 -2.3213 -2.2253 -2.2253 -2.1426 -2.1426 -1.9343 -1.9343 -1.8384 -1.8384 -1.4012 -1.4012 -1.3632 -1.3632 -1.3298 -1.3298 -0.9203 -0.9203 -0.3175 -0.3175 -0.3050 -0.3050 0.1699 0.1699 0.1777 0.1777 0.6484 0.6484 0.9358 0.9358 0.9696 0.9696 1.1445 1.1445 1.1572 1.1572 1.9229 1.9229 2.1920 2.1920 2.3213 2.3213 2.3227 2.3227 2.5522 2.5522 2.6296 2.6296 2.7203 2.7203 2.7223 2.7223 2.8975 2.8975 3.2432 3.2432 3.6963 3.6963 3.7021 3.7021 7.1708 7.1708 8.1693 8.1693 8.1998 8.1998 8.4949 8.4949 8.5850 8.5850 8.5938 8.5938 9.0016 9.0016 9.0652 9.0652 9.1769 9.1769 9.3426 9.3426 9.9126 9.9126 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 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 0.3849-0.0000 ( 30404 PWs) bands (ev): -16.6454 -16.6441 -16.3486 -16.3464 -15.5284 -15.5282 -15.2786 -15.2762 -14.8697 -14.8691 -14.8642 -14.8641 -14.8304 -14.8301 -14.6634 -14.6619 -14.5012 -14.5009 -13.5587 -13.5571 -13.4521 -13.4508 -13.4270 -13.4269 -7.4979 -7.4902 -6.5770 -6.5657 -5.3238 -5.3225 -4.5398 -4.5299 -3.9269 -3.8873 -3.7404 -3.7342 -3.7108 -3.6878 -3.4812 -3.3983 -2.5923 -2.5717 -2.5569 -2.5115 -2.4241 -2.4047 -2.3779 -2.3601 -2.3186 -2.3180 -2.2406 -2.2129 -1.9362 -1.8989 -1.8434 -1.7396 -1.7012 -1.6576 -1.3162 -1.3036 -1.1903 -1.1721 -0.8157 -0.8049 -0.3361 -0.3110 -0.2425 -0.2175 -0.0469 -0.0316 0.0639 0.0714 0.7078 0.7331 0.8456 0.8618 0.9443 0.9634 1.1108 1.1269 1.3300 1.3506 1.9467 1.9647 2.1613 2.1724 2.1910 2.2013 2.3522 2.3584 2.4562 2.4651 2.5805 2.5929 2.6913 2.6929 2.7877 2.8012 2.9425 2.9586 3.2357 3.2527 3.5709 3.5833 3.7170 3.7246 7.6505 7.6740 7.8954 7.9189 8.1283 8.1926 8.3151 8.3358 8.4589 8.4706 8.8213 8.8464 9.0177 9.0269 9.0635 9.0823 9.2471 9.2488 9.5077 9.5488 9.7288 9.7594 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 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 0.3849 0.3508 ( 30401 PWs) bands (ev): -16.6381 -16.6368 -16.3457 -16.3435 -15.5192 -15.5190 -15.2690 -15.2665 -14.8951 -14.8945 -14.8551 -14.8547 -14.8455 -14.8452 -14.6712 -14.6697 -14.5069 -14.5065 -13.5492 -13.5477 -13.4520 -13.4507 -13.4271 -13.4269 -7.4968 -7.4893 -6.5846 -6.5733 -5.3460 -5.3429 -4.5546 -4.5391 -3.8613 -3.8303 -3.7600 -3.7498 -3.7197 -3.6646 -3.4921 -3.4131 -2.6948 -2.6261 -2.5127 -2.4758 -2.4156 -2.3977 -2.3706 -2.3415 -2.2937 -2.2753 -2.2298 -2.1999 -1.9243 -1.8385 -1.7940 -1.7570 -1.7412 -1.7286 -1.3753 -1.3608 -1.2280 -1.1988 -0.8667 -0.8338 -0.2274 -0.2207 -0.1800 -0.1679 -0.0328 -0.0099 0.0859 0.1064 0.6945 0.7121 0.8459 0.8727 0.9388 0.9613 1.1599 1.1719 1.3435 1.3553 1.9432 1.9501 2.1456 2.1577 2.2206 2.2307 2.3658 2.3741 2.5430 2.5572 2.5858 2.5986 2.6680 2.6775 2.7598 2.7693 2.8814 2.8972 3.2123 3.2284 3.5547 3.5671 3.7040 3.7132 7.6315 7.6651 7.8770 7.9079 8.0903 8.1101 8.3400 8.3549 8.5349 8.5515 8.7541 8.7853 8.8900 8.9056 9.1127 9.1252 9.2743 9.2778 9.5927 9.6028 9.7833 9.8254 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 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 0.3849-0.7015 ( 30442 PWs) bands (ev): -16.6307 -16.6294 -16.3428 -16.3406 -15.5095 -15.5094 -15.2592 -15.2566 -14.9147 -14.9141 -14.8626 -14.8622 -14.8497 -14.8496 -14.6793 -14.6778 -14.5124 -14.5121 -13.5403 -13.5390 -13.4516 -13.4505 -13.4271 -13.4268 -7.4957 -7.4883 -6.5920 -6.5807 -5.3654 -5.3638 -4.5651 -4.5548 -3.8086 -3.7741 -3.7609 -3.7497 -3.6824 -3.6698 -3.5103 -3.4633 -2.7777 -2.6649 -2.5471 -2.4560 -2.3936 -2.3743 -2.3032 -2.2767 -2.2688 -2.2275 -2.1944 -2.1789 -1.9264 -1.9056 -1.8551 -1.8355 -1.6971 -1.6894 -1.4402 -1.4298 -1.2298 -1.1997 -0.9081 -0.8808 -0.1651 -0.1411 -0.0850 -0.0605 -0.0337 0.0145 0.1046 0.1315 0.6829 0.6866 0.8744 0.8806 0.9274 0.9380 1.1768 1.1867 1.3551 1.3656 1.9394 1.9467 2.1603 2.1643 2.2603 2.2697 2.3753 2.3910 2.5415 2.5421 2.6159 2.6326 2.6745 2.6816 2.7353 2.7504 2.8395 2.8540 3.1898 3.2062 3.5524 3.5625 3.6707 3.6818 7.5841 7.6279 7.8633 7.8910 8.1583 8.1620 8.3571 8.3667 8.4924 8.5022 8.7837 8.8154 8.8540 8.8682 9.1663 9.1757 9.3306 9.3486 9.4497 9.4701 9.5811 9.5887 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 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 0.5774-0.0000 ( 30423 PWs) bands (ev): -16.5174 -16.5156 -16.5156 -16.5143 -15.5480 -15.5480 -15.0343 -15.0307 -15.0255 -15.0255 -14.8032 -14.8032 -14.7901 -14.7898 -14.7883 -14.7883 -14.5248 -14.5248 -13.4972 -13.4945 -13.4943 -13.4943 -13.4306 -13.4306 -7.0996 -7.0898 -7.0898 -7.0830 -5.3797 -5.3797 -4.0904 -4.0881 -4.0881 -4.0212 -3.6999 -3.6999 -3.6887 -3.6104 -3.6104 -3.6081 -2.6060 -2.6060 -2.6042 -2.5093 -2.4286 -2.4286 -2.3652 -2.3652 -2.3148 -2.2992 -2.2450 -2.2450 -1.9371 -1.8107 -1.8107 -1.7179 -1.7031 -1.7031 -1.4017 -1.4017 -1.0137 -0.9596 -0.9596 -0.9295 -0.4593 -0.4593 -0.1481 -0.1481 0.0462 0.0768 0.0768 0.0991 0.6813 0.6867 0.6935 0.6935 0.8957 0.8957 1.3693 1.3693 1.6342 1.6629 1.6629 1.6644 1.9309 1.9309 2.3666 2.3715 2.3737 2.3737 2.5079 2.5106 2.5106 2.5247 2.7145 2.7145 2.8795 2.8795 2.8799 2.9068 3.2219 3.2219 3.5971 3.6147 3.6147 3.6258 7.6641 7.6706 7.6944 7.6944 8.1232 8.1232 8.4365 8.4365 8.4820 8.4900 8.5521 8.5521 9.1825 9.1825 9.2992 9.2992 9.4718 9.4718 9.4846 9.4900 9.8115 9.8122 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 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 0.5774 0.3508 ( 30456 PWs) bands (ev): -16.5128 -16.5109 -16.5109 -16.5096 -15.5353 -15.5353 -14.9994 -14.9954 -14.9893 -14.9893 -14.8402 -14.8402 -14.8398 -14.8398 -14.8208 -14.8208 -14.5245 -14.5245 -13.4886 -13.4858 -13.4856 -13.4856 -13.4266 -13.4266 -7.1050 -7.0955 -7.0955 -7.0885 -5.4167 -5.4167 -4.0369 -4.0005 -4.0005 -3.9856 -3.7479 -3.7479 -3.7150 -3.6223 -3.6223 -3.6008 -2.6071 -2.5716 -2.5716 -2.4643 -2.4563 -2.4563 -2.3686 -2.3191 -2.3191 -2.2975 -2.2534 -2.2534 -1.9905 -1.8704 -1.8360 -1.8360 -1.7660 -1.7660 -1.4616 -1.4616 -0.9991 -0.9537 -0.9537 -0.9041 -0.2838 -0.2838 -0.0685 -0.0685 0.0900 0.0900 0.0905 0.1265 0.7388 0.7602 0.7602 0.7604 0.8650 0.8650 1.3543 1.3543 1.6206 1.6349 1.6369 1.6369 1.8672 1.8672 2.4036 2.4166 2.4201 2.4201 2.5878 2.5878 2.6033 2.6108 2.6761 2.6761 2.7880 2.8081 2.8081 2.8153 3.0950 3.0950 3.6123 3.6323 3.6323 3.6382 7.7351 7.7536 7.7632 7.7632 8.0327 8.0327 8.4297 8.4307 8.4666 8.4666 8.4937 8.4937 9.1048 9.1157 9.1188 9.1188 9.3655 9.3655 9.6350 9.6350 9.9743 9.9744 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 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 0.5774-0.7015 ( 30402 PWs) bands (ev): -16.5071 -16.5053 -16.5053 -16.5040 -15.5170 -15.5170 -15.0209 -15.0178 -15.0124 -15.0124 -14.8475 -14.8475 -14.8247 -14.8239 -14.8226 -14.8226 -14.5243 -14.5243 -13.4910 -13.4884 -13.4882 -13.4882 -13.4194 -13.4194 -7.1054 -7.0948 -7.0948 -7.0894 -5.4280 -5.4280 -4.0478 -4.0478 -4.0308 -3.9998 -3.7324 -3.7324 -3.7121 -3.6174 -3.6069 -3.6069 -2.6838 -2.6260 -2.6260 -2.5267 -2.3663 -2.3663 -2.2680 -2.2680 -2.2417 -2.2415 -2.2381 -2.2381 -1.8858 -1.8678 -1.8165 -1.8165 -1.7900 -1.7900 -1.5691 -1.5691 -1.0408 -0.9994 -0.9994 -0.9921 -0.1764 -0.1764 0.0141 0.0141 0.0745 0.0814 0.0814 0.1076 0.7300 0.7300 0.7352 0.7467 0.8547 0.8547 1.3432 1.3432 1.7082 1.7167 1.7167 1.7185 1.8104 1.8104 2.4373 2.4542 2.4615 2.4615 2.5595 2.5595 2.5613 2.5677 2.6617 2.6617 2.7891 2.7938 2.7938 2.8090 3.1319 3.1319 3.5955 3.6196 3.6196 3.6247 7.7437 7.7491 7.7718 7.7718 8.1341 8.1341 8.3165 8.3165 8.5969 8.5995 8.6612 8.6612 9.0130 9.0185 9.0369 9.0369 9.1107 9.1107 9.5988 9.5988 9.9131 9.9142 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 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 =-0.3333-0.5774 0.3508 ( 30456 PWs) bands (ev): -16.5118 -16.5100 -16.5100 -16.5087 -15.5305 -15.5305 -15.0500 -15.0469 -15.0420 -15.0420 -14.8292 -14.8292 -14.7804 -14.7796 -14.7778 -14.7778 -14.5245 -14.5245 -13.4996 -13.4971 -13.4969 -13.4969 -13.4233 -13.4233 -7.1001 -7.0893 -7.0893 -7.0840 -5.3917 -5.3917 -4.1177 -4.1177 -4.0839 -4.0347 -3.7210 -3.7210 -3.6854 -3.6264 -3.5728 -3.5728 -2.6270 -2.6270 -2.6138 -2.5996 -2.3964 -2.3964 -2.3121 -2.3121 -2.2436 -2.2349 -2.2187 -2.2187 -1.8219 -1.8059 -1.8059 -1.7349 -1.7349 -1.7151 -1.4910 -1.4910 -1.0601 -1.0185 -1.0033 -1.0033 -0.3587 -0.3587 -0.0631 -0.0631 0.0378 0.0692 0.0692 0.0764 0.6681 0.6697 0.6697 0.6976 0.9011 0.9011 1.3609 1.3609 1.7195 1.7268 1.7272 1.7272 1.8805 1.8805 2.3740 2.3790 2.3790 2.3796 2.5272 2.5396 2.5396 2.5433 2.7002 2.7002 2.8414 2.8414 2.8477 2.8679 3.2562 3.2562 3.5846 3.6070 3.6070 3.6150 7.6534 7.6577 7.6896 7.6896 8.0647 8.0647 8.4242 8.4242 8.6777 8.6815 8.7506 8.7506 8.9754 8.9754 9.3513 9.3513 9.3676 9.3707 9.3707 9.3955 9.7826 9.7828 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 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 6.6573 ev ! total energy = -512.60420943 Ry Harris-Foulkes estimate = -512.60420943 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -245.93392408 Ry hartree contribution = 173.93385474 Ry xc contribution = -144.13242999 Ry ewald contribution = -296.47171010 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Cs3As5O9.save init_run : 9.36s CPU 5.71s WALL ( 1 calls) electrons : 346.56s CPU 247.11s WALL ( 1 calls) Called by init_run: wfcinit : 7.03s CPU 4.28s WALL ( 1 calls) potinit : 0.34s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 266.89s CPU 203.84s WALL ( 17 calls) sum_band : 63.74s CPU 33.20s WALL ( 17 calls) v_of_rho : 0.58s CPU 0.31s WALL ( 18 calls) v_h : 0.08s CPU 0.04s WALL ( 18 calls) v_xc : 0.50s CPU 0.26s WALL ( 18 calls) newd : 15.21s CPU 9.68s WALL ( 18 calls) mix_rho : 0.61s CPU 0.32s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.26s CPU 0.66s WALL ( 350 calls) cegterg : 248.97s CPU 194.62s WALL ( 170 calls) Called by sum_band: sum_band:bec : 1.12s CPU 0.59s WALL ( 170 calls) addusdens : 0.74s CPU 0.47s WALL ( 17 calls) Called by *egterg: h_psi : 183.77s CPU 129.20s WALL ( 806 calls) s_psi : 6.15s CPU 5.91s WALL ( 806 calls) g_psi : 0.22s CPU 0.20s WALL ( 626 calls) cdiaghg : 37.54s CPU 37.72s WALL ( 796 calls) cegterg:over : 9.23s CPU 9.20s WALL ( 626 calls) cegterg:upda : 7.23s CPU 7.26s WALL ( 626 calls) cegterg:last : 2.80s CPU 2.83s WALL ( 179 calls) cdiaghg:chol : 1.25s CPU 1.41s WALL ( 796 calls) cdiaghg:inve : 1.10s CPU 1.04s WALL ( 796 calls) cdiaghg:para : 2.48s CPU 2.52s WALL ( 1592 calls) Called by h_psi: h_psi:vloc : 161.33s CPU 109.49s WALL ( 806 calls) h_psi:vnl : 21.79s CPU 19.22s WALL ( 806 calls) add_vuspsi : 10.66s CPU 9.73s WALL ( 806 calls) General routines calbec : 20.13s CPU 14.06s WALL ( 976 calls) fft : 1.55s CPU 0.79s WALL ( 542 calls) ffts : 0.27s CPU 0.15s WALL ( 140 calls) fftw : 205.11s CPU 131.27s WALL ( 280264 calls) interpolate : 0.54s CPU 0.29s WALL ( 140 calls) Parallel routines fft_scatter : 132.59s CPU 91.99s WALL ( 280946 calls) PWSCF : 6m 6.01s CPU 4m24.75s WALL This run was terminated on: 16:58: 3 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=