Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:32: 7 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 136 134 35 7180 7041 957 Max 137 135 36 7185 7065 960 Sum 4905 4849 1281 258519 253887 34505 bravais-lattice index = 14 lattice parameter (alat) = 13.7929 a.u. unit-cell volume = 2624.0297 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 264.00 number of Kohn-Sham states= 316 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)= 13.792921 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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) Sn 14.00 118.71000 Sn( 1.00) W 28.00 183.84000 W ( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 4 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 258519 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 253887 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.51 Mb ( 1764, 316) NL pseudopotentials 8.18 Mb ( 882, 608) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 7185) G-vector shells 0.01 Mb ( 1106) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 34.02 Mb ( 1764, 1264) Each subspace H/S matrix 1.52 Mb ( 316, 316) Each matrix 5.86 Mb ( 608, 2, 316) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 263.71914, renormalised to 264.00000 Starting wfc are 200 randomized atomic wfcs + 116 random wfc total cpu time spent up to now is 8.4 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 65.5 secs total energy = -3341.81639919 Ry Harris-Foulkes estimate = -3349.30971505 Ry estimated scf accuracy < 9.55081310 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 4.0 total cpu time spent up to now is 94.5 secs total energy = -3339.76685673 Ry Harris-Foulkes estimate = -3354.31629051 Ry estimated scf accuracy < 39.37689224 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 3.0 total cpu time spent up to now is 118.2 secs total energy = -3346.89494222 Ry Harris-Foulkes estimate = -3347.35500657 Ry estimated scf accuracy < 1.18898413 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 2.8 total cpu time spent up to now is 135.2 secs total energy = -3347.00983349 Ry Harris-Foulkes estimate = -3347.05179771 Ry estimated scf accuracy < 0.11857787 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 5.2 total cpu time spent up to now is 165.2 secs total energy = -3347.04634270 Ry Harris-Foulkes estimate = -3347.06311071 Ry estimated scf accuracy < 0.04238699 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 3.8 total cpu time spent up to now is 184.1 secs total energy = -3347.05400495 Ry Harris-Foulkes estimate = -3347.05848818 Ry estimated scf accuracy < 0.01430861 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 199.1 secs total energy = -3347.05400215 Ry Harris-Foulkes estimate = -3347.05507017 Ry estimated scf accuracy < 0.00221246 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-07, avg # of iterations = 3.5 total cpu time spent up to now is 225.1 secs total energy = -3347.05509953 Ry Harris-Foulkes estimate = -3347.05531028 Ry estimated scf accuracy < 0.00073059 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 239.9 secs total energy = -3347.05506234 Ry Harris-Foulkes estimate = -3347.05513803 Ry estimated scf accuracy < 0.00016328 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 3.2 total cpu time spent up to now is 262.4 secs total energy = -3347.05513489 Ry Harris-Foulkes estimate = -3347.05515595 Ry estimated scf accuracy < 0.00006349 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 277.2 secs total energy = -3347.05513688 Ry Harris-Foulkes estimate = -3347.05513892 Ry estimated scf accuracy < 0.00001138 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 298.3 secs total energy = -3347.05514069 Ry Harris-Foulkes estimate = -3347.05514084 Ry estimated scf accuracy < 0.00000034 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 3.2 total cpu time spent up to now is 323.4 secs total energy = -3347.05514075 Ry Harris-Foulkes estimate = -3347.05514084 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 340.2 secs total energy = -3347.05514077 Ry Harris-Foulkes estimate = -3347.05514077 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 4.0 total cpu time spent up to now is 363.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31559 PWs) bands (ev): -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -37.1106 -37.1106 -37.1106 -37.1106 -37.1106 -37.1106 -37.1101 -37.1101 -27.6790 -27.6790 -27.6790 -27.6790 -27.6775 -27.6775 -27.6775 -27.6775 -27.6133 -27.6133 -27.6124 -27.6124 -27.6124 -27.6124 -27.6121 -27.6121 -21.1285 -21.1285 -21.1284 -21.1284 -21.1284 -21.1284 -21.1284 -21.1284 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -18.9266 -18.9266 -18.9265 -18.9265 -18.9265 -18.9265 -18.9265 -18.9265 -18.8440 -18.8440 -18.8440 -18.8440 -18.8440 -18.8440 -18.8439 -18.8439 -18.8151 -18.8151 -18.8150 -18.8150 -18.8150 -18.8150 -18.8150 -18.8150 -18.8004 -18.8004 -18.8004 -18.8004 -18.8003 -18.8003 -18.8003 -18.8003 -12.1283 -12.1283 -12.1283 -12.1283 -12.1213 -12.1213 -12.1213 -12.1213 -12.0955 -12.0955 -12.0892 -12.0892 -12.0887 -12.0887 -12.0887 -12.0887 -11.1428 -11.1428 -11.1397 -11.1397 -11.1397 -11.1397 -11.1249 -11.1249 -11.1241 -11.1241 -11.1241 -11.1241 -11.1155 -11.1155 -11.1155 -11.1155 -11.0156 -11.0156 -11.0138 -11.0138 -11.0125 -11.0125 -11.0125 -11.0125 -9.7498 -9.7498 -9.3508 -9.3508 -9.2210 -9.2210 -9.2210 -9.2210 -8.9563 -8.9563 -8.9563 -8.9563 -8.9357 -8.9357 -8.8225 -8.8225 -8.6185 -8.6185 -8.6185 -8.6185 -8.4443 -8.4443 -8.4443 -8.4443 -8.4418 -8.4418 -8.3828 -8.3828 -8.3828 -8.3828 -8.3293 -8.3293 1.5005 1.5005 1.5584 1.5584 1.5584 1.5584 1.6758 1.6758 2.8694 2.8694 2.8958 2.8958 2.8958 2.8958 3.1514 3.1514 3.1514 3.1514 3.3491 3.3491 3.3670 3.3670 3.3670 3.3670 3.8414 3.8414 3.8414 3.8414 3.8692 3.8692 4.0134 4.0134 4.0304 4.0304 4.0304 4.0304 4.1762 4.1762 4.2428 4.2428 4.2428 4.2428 4.5541 4.5541 4.5738 4.5738 4.5738 4.5738 5.0229 5.0229 5.1002 5.1002 5.1002 5.1002 5.5809 5.5809 5.5809 5.5809 5.7623 5.7623 5.8638 5.8638 5.8978 5.8978 6.0181 6.0181 6.0181 6.0181 6.2169 6.2169 6.2169 6.2169 6.5372 6.5372 6.6519 6.6519 6.6709 6.6709 6.6709 6.6709 6.7360 6.7360 6.7360 6.7360 6.8502 6.8502 6.8720 6.8720 6.8720 6.8720 6.9544 6.9544 6.9594 6.9594 6.9594 6.9594 7.2846 7.2846 8.2254 8.2254 8.2838 8.2838 8.2838 8.2838 12.1956 12.1956 12.3658 12.3658 12.3658 12.3658 12.5689 12.5689 12.5689 12.5689 12.7456 12.7456 12.7456 12.7456 12.7857 12.7857 13.2237 13.2237 13.2371 13.2371 13.2371 13.2371 13.4350 13.4350 13.4350 13.4350 13.4412 13.4412 13.4893 13.4893 13.7239 13.7239 13.7239 13.7239 13.8421 13.8421 14.0689 14.0689 14.0689 14.0689 14.3793 14.3793 14.6639 14.6639 14.8774 14.8774 14.8774 14.8774 15.0674 15.0674 15.2291 15.2291 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 31767 PWs) bands (ev): -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -37.1106 -37.1106 -37.1106 -37.1106 -37.1104 -37.1104 -37.1102 -37.1102 -27.6795 -27.6795 -27.6781 -27.6781 -27.6778 -27.6777 -27.6775 -27.6775 -27.6136 -27.6132 -27.6126 -27.6126 -27.6125 -27.6122 -27.6118 -27.6118 -21.1285 -21.1285 -21.1285 -21.1285 -21.1284 -21.1284 -21.1284 -21.1284 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -18.9266 -18.9266 -18.9265 -18.9265 -18.9265 -18.9265 -18.9265 -18.9265 -18.8440 -18.8440 -18.8440 -18.8440 -18.8440 -18.8440 -18.8440 -18.8439 -18.8151 -18.8151 -18.8151 -18.8150 -18.8150 -18.8150 -18.8150 -18.8150 -18.8004 -18.8004 -18.8003 -18.8003 -18.8003 -18.8003 -18.8003 -18.8003 -12.1275 -12.1271 -12.1267 -12.1265 -12.1228 -12.1224 -12.1213 -12.1210 -12.0942 -12.0939 -12.0914 -12.0906 -12.0898 -12.0894 -12.0874 -12.0869 -11.1406 -11.1405 -11.1376 -11.1363 -11.1350 -11.1348 -11.1286 -11.1278 -11.1260 -11.1234 -11.1233 -11.1200 -11.1197 -11.1173 -11.1171 -11.1162 -11.0166 -11.0152 -11.0141 -11.0136 -11.0136 -11.0128 -11.0124 -11.0119 -9.6679 -9.6585 -9.4804 -9.4377 -9.2510 -9.1965 -9.1716 -9.1055 -9.0640 -9.0622 -9.0143 -8.9739 -8.8817 -8.8599 -8.8255 -8.8189 -8.7309 -8.6802 -8.5887 -8.5213 -8.4937 -8.4865 -8.4723 -8.4703 -8.4319 -8.4221 -8.3689 -8.3457 -8.3347 -8.3335 -8.3242 -8.2980 1.4552 1.4737 1.4794 1.4886 1.5294 1.5616 1.5788 1.5917 2.9250 2.9294 2.9492 2.9735 3.0782 3.0816 3.1406 3.1529 3.1884 3.2138 3.3526 3.3768 3.4476 3.4856 3.5079 3.5504 3.7061 3.7384 3.8022 3.8092 3.8141 3.8707 3.8988 3.9496 3.9669 3.9778 4.0096 4.0265 4.1480 4.1714 4.1964 4.2071 4.3018 4.3593 4.5577 4.5814 4.5989 4.6173 4.6288 4.6312 4.9980 5.0584 5.0939 5.1025 5.2726 5.3449 5.4727 5.6293 5.7080 5.7244 5.7400 5.8128 5.8375 5.9265 5.9670 5.9690 6.0132 6.0190 6.0322 6.0820 6.1273 6.1559 6.2453 6.2652 6.3083 6.3323 6.3405 6.4187 6.4463 6.4841 6.5996 6.6030 6.6781 6.6842 6.7249 6.7253 6.7702 6.7962 6.8777 6.8819 6.9025 6.9025 6.9449 6.9522 6.9554 6.9660 7.0202 7.0264 7.4610 7.4668 7.8635 7.8763 8.2992 8.3443 8.3600 8.4113 12.1230 12.2542 12.2724 12.2927 12.3715 12.4238 12.4748 12.5133 12.6030 12.6607 12.6898 12.6910 12.7887 12.8108 12.8201 12.8550 13.0078 13.1086 13.1529 13.1651 13.2247 13.2398 13.2718 13.2760 13.3200 13.3735 13.4262 13.4600 13.6581 13.6788 13.6842 13.7349 13.7872 13.8874 13.9085 13.9168 14.1376 14.1993 14.2402 14.3936 14.5897 14.6096 14.7098 14.7635 14.8626 14.9410 15.0557 15.0861 15.0907 15.1412 15.1838 15.2711 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 31686 PWs) bands (ev): -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -37.1106 -37.1106 -37.1106 -37.1106 -37.1104 -37.1104 -37.1103 -37.1103 -27.6794 -27.6794 -27.6785 -27.6785 -27.6777 -27.6776 -27.6774 -27.6773 -27.6136 -27.6132 -27.6131 -27.6129 -27.6122 -27.6119 -27.6118 -27.6117 -21.1285 -21.1285 -21.1285 -21.1285 -21.1284 -21.1284 -21.1284 -21.1284 -21.0530 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-8.3559 -8.3250 -8.3089 -8.2913 -8.2835 1.4049 1.4109 1.4289 1.4419 1.4881 1.5057 1.5169 1.5218 2.9715 3.0078 3.1077 3.1287 3.1626 3.1868 3.2213 3.2529 3.2818 3.3218 3.3859 3.4376 3.4629 3.5230 3.5919 3.6206 3.7044 3.7103 3.7831 3.8232 3.8492 3.8653 3.8795 3.9115 3.9445 3.9606 4.0003 4.0313 4.0876 4.0965 4.1407 4.1540 4.3262 4.3765 4.4834 4.5084 4.5249 4.5504 4.5626 4.5926 5.1206 5.1671 5.2113 5.2485 5.3421 5.4309 5.4933 5.6004 5.6072 5.6748 5.7106 5.7993 5.8728 5.8957 5.9154 5.9644 6.0248 6.0474 6.0983 6.1116 6.1742 6.1942 6.2334 6.2627 6.2998 6.3209 6.3572 6.3659 6.4132 6.4641 6.4982 6.5144 6.5926 6.6065 6.6655 6.7019 6.7135 6.7318 6.8009 6.8177 6.8595 6.8651 6.8694 6.8769 6.9751 6.9852 7.0127 7.0198 7.5731 7.5831 7.8028 7.8223 8.2191 8.2337 8.2986 8.3330 12.1623 12.2647 12.2834 12.3054 12.3503 12.3845 12.4644 12.5254 12.5611 12.5974 12.6538 12.6640 12.7181 12.7392 12.7705 12.8163 13.0025 13.1172 13.1365 13.1589 13.2358 13.2888 13.2987 13.3299 13.3789 13.4483 13.5352 13.5917 13.6844 13.7010 13.7375 13.7892 13.8612 13.9538 14.0050 14.0578 14.1204 14.1488 14.4179 14.4690 14.6203 14.6821 14.7299 14.7745 14.7929 14.9117 14.9852 14.9979 15.1273 15.1523 15.2172 15.2551 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 31688 PWs) bands (ev): -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -65.4807 -37.1106 -37.1106 -37.1106 -37.1105 -37.1104 -37.1104 -37.1104 -37.1104 -27.6793 -27.6792 -27.6786 -27.6783 -27.6782 -27.6782 -27.6770 -27.6769 -27.6139 -27.6138 -27.6126 -27.6125 -27.6122 -27.6120 -27.6118 -27.6117 -21.1285 -21.1285 -21.1285 -21.1285 -21.1284 -21.1284 -21.1284 -21.1284 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0530 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -21.0499 -18.9266 -18.9266 -18.9265 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3.4601 3.4705 3.5257 3.5318 3.5766 3.6021 3.6112 3.7293 3.7637 3.7938 3.8032 3.8047 3.8425 3.8542 3.9037 3.9047 3.9094 3.9278 3.9978 4.0589 4.0814 4.0829 4.1181 4.3218 4.3522 4.4164 4.4264 4.4572 4.4709 4.5009 4.5106 5.1590 5.2045 5.2186 5.2672 5.2744 5.3728 5.4282 5.4356 5.5963 5.6871 5.7344 5.8382 5.8443 5.8674 5.9084 5.9701 6.0534 6.0705 6.1716 6.2219 6.2239 6.2765 6.3046 6.3117 6.3457 6.3607 6.4004 6.4006 6.4274 6.4610 6.4654 6.4670 6.5694 6.5707 6.5843 6.5907 6.5942 6.6230 6.8193 6.8211 6.8348 6.8351 6.8523 6.8678 6.9162 6.9239 6.9501 6.9676 7.6441 7.6451 7.8150 7.8248 8.0783 8.0831 8.1631 8.1978 12.2597 12.2618 12.2890 12.2920 12.3320 12.4364 12.4708 12.4884 12.5107 12.5778 12.5884 12.5999 12.6327 12.7108 12.7216 12.8129 13.1009 13.1119 13.1429 13.2278 13.3389 13.3942 13.4250 13.4693 13.5704 13.6246 13.6699 13.6802 13.6982 13.7083 13.8139 13.8427 13.8990 13.9272 13.9624 14.0268 14.0854 14.2023 14.2466 14.3482 14.6114 14.6730 14.7368 14.7812 14.7989 14.8592 14.8776 14.9010 14.9649 15.0770 15.1646 15.2251 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2479 ev ! total energy = -3347.05514078 Ry Harris-Foulkes estimate = -3347.05514079 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2130.15201208 Ry hartree contribution = 1207.98992937 Ry xc contribution = -481.52381667 Ry ewald contribution = -1943.36924140 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SnWO4.save init_run : 9.42s CPU 6.89s WALL ( 1 calls) electrons : 444.43s CPU 355.27s WALL ( 1 calls) Called by init_run: wfcinit : 6.49s CPU 4.87s WALL ( 1 calls) potinit : 0.28s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 345.56s CPU 298.85s WALL ( 15 calls) sum_band : 79.68s CPU 42.55s WALL ( 15 calls) v_of_rho : 0.48s CPU 0.24s WALL ( 16 calls) v_h : 0.04s CPU 0.02s WALL ( 16 calls) v_xc : 0.44s CPU 0.22s WALL ( 16 calls) newd : 18.80s CPU 13.78s WALL ( 16 calls) mix_rho : 0.62s CPU 0.32s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.46s CPU 0.78s WALL ( 124 calls) cegterg : 323.99s CPU 287.63s WALL ( 60 calls) Called by sum_band: sum_band:bec : 2.07s CPU 1.12s WALL ( 60 calls) addusdens : 5.08s CPU 3.43s WALL ( 15 calls) Called by *egterg: h_psi : 174.26s CPU 136.31s WALL ( 263 calls) s_psi : 20.00s CPU 19.98s WALL ( 263 calls) g_psi : 0.60s CPU 0.61s WALL ( 199 calls) cdiaghg : 65.79s CPU 66.99s WALL ( 259 calls) cegterg:over : 25.20s CPU 25.20s WALL ( 199 calls) cegterg:upda : 19.16s CPU 19.95s WALL ( 199 calls) cegterg:last : 10.55s CPU 10.64s WALL ( 64 calls) cdiaghg:chol : 4.48s CPU 4.62s WALL ( 259 calls) cdiaghg:inve : 3.44s CPU 3.58s WALL ( 259 calls) cdiaghg:para : 7.93s CPU 7.98s WALL ( 518 calls) Called by h_psi: h_psi:vloc : 130.91s CPU 93.24s WALL ( 263 calls) h_psi:vnl : 41.60s CPU 41.67s WALL ( 263 calls) add_vuspsi : 21.60s CPU 21.72s WALL ( 263 calls) General routines calbec : 40.39s CPU 30.32s WALL ( 323 calls) fft : 1.57s CPU 0.80s WALL ( 480 calls) ffts : 0.47s CPU 0.25s WALL ( 124 calls) fftw : 170.12s CPU 111.31s WALL ( 255820 calls) interpolate : 0.83s CPU 0.43s WALL ( 124 calls) Parallel routines fft_scatter : 44.03s CPU 35.73s WALL ( 256424 calls) PWSCF : 7m40.63s CPU 6m18.04s WALL This run was terminated on: 1:38:25 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=