Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:46:46 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 102 68 18 9128 4926 692 Max 103 69 19 9143 4955 703 Sum 3691 2455 673 328807 177943 25041 bravais-lattice index = 14 lattice parameter (alat) = 14.2504 a.u. unit-cell volume = 4516.5256 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 188.00 number of Kohn-Sham states= 226 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 14.250424 celldm(2)= 1.000000 celldm(3)= 1.802148 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.802148 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.554893 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Ta 13.00 180.94790 Ta( 1.00) Se 6.00 78.96000 Se( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 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 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1849644), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1849644), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1849644), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1849644), wk = 0.2500000 k( 9) = ( 0.0000000 -0.2886751 0.1849644), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 328807 G-vectors FFT dimensions: ( 75, 75, 135) Smooth grid: 177943 G-vectors FFT dimensions: ( 64, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.30 Mb ( 1248, 226) NL pseudopotentials 6.74 Mb ( 624, 708) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.07 Mb ( 9134) G-vector shells 0.03 Mb ( 4286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.21 Mb ( 1248, 904) Each subspace H/S matrix 0.78 Mb ( 226, 226) Each matrix 4.88 Mb ( 708, 2, 226) Arrays for rho mixing 2.75 Mb ( 22500, 8) Initial potential from superposition of free atoms starting charge 187.99378, renormalised to 188.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 1.6 total cpu time spent up to now is 49.1 secs total energy = -1353.06519358 Ry Harris-Foulkes estimate = -1353.71173056 Ry estimated scf accuracy < 0.92645690 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 5.0 total cpu time spent up to now is 79.7 secs total energy = -1353.01046251 Ry Harris-Foulkes estimate = -1353.93012541 Ry estimated scf accuracy < 2.09781990 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 3.8 total cpu time spent up to now is 105.1 secs total energy = -1353.41621200 Ry Harris-Foulkes estimate = -1353.51722125 Ry estimated scf accuracy < 0.26099690 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 3.1 total cpu time spent up to now is 127.7 secs total energy = -1353.46705357 Ry Harris-Foulkes estimate = -1353.48257316 Ry estimated scf accuracy < 0.03940575 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.1 total cpu time spent up to now is 150.1 secs total energy = -1353.47439371 Ry Harris-Foulkes estimate = -1353.47544474 Ry estimated scf accuracy < 0.00236939 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 8.7 total cpu time spent up to now is 181.7 secs total energy = -1353.47497543 Ry Harris-Foulkes estimate = -1353.47504907 Ry estimated scf accuracy < 0.00014291 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 203.9 secs total energy = -1353.47501141 Ry Harris-Foulkes estimate = -1353.47504438 Ry estimated scf accuracy < 0.00007072 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 3.2 total cpu time spent up to now is 226.0 secs total energy = -1353.47501942 Ry Harris-Foulkes estimate = -1353.47504553 Ry estimated scf accuracy < 0.00009803 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 245.2 secs total energy = -1353.47503134 Ry Harris-Foulkes estimate = -1353.47503292 Ry estimated scf accuracy < 0.00000380 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 267.6 secs total energy = -1353.47503198 Ry Harris-Foulkes estimate = -1353.47503309 Ry estimated scf accuracy < 0.00000390 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 2.2 total cpu time spent up to now is 287.8 secs total energy = -1353.47503254 Ry Harris-Foulkes estimate = -1353.47503259 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-11, avg # of iterations = 3.0 total cpu time spent up to now is 310.0 secs total energy = -1353.47503258 Ry Harris-Foulkes estimate = -1353.47503258 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-12, avg # of iterations = 2.0 total cpu time spent up to now is 330.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22195 PWs) bands (ev): -60.3131 -60.3131 -60.3131 -60.3131 -60.2884 -60.2884 -60.2884 -60.2884 -60.2883 -60.2883 -60.2883 -60.2883 -33.2154 -33.2154 -33.2154 -33.2154 -33.2140 -33.2140 -33.2139 -33.2139 -33.1474 -33.1474 -33.1473 -33.1473 -24.7069 -24.7069 -24.7068 -24.7068 -24.6074 -24.6074 -24.6073 -24.6073 -24.5688 -24.5688 -24.5687 -24.5687 -24.5281 -24.5281 -24.5281 -24.5281 -24.3740 -24.3740 -24.3739 -24.3739 -24.2482 -24.2482 -24.2482 -24.2482 -6.5808 -6.5808 -6.4156 -6.4156 -5.7011 -5.7011 -5.5558 -5.5558 -5.5517 -5.5517 -5.5442 -5.5442 -5.5303 -5.5303 -5.4555 -5.4555 -5.2004 -5.2004 -5.1822 -5.1822 -4.9476 -4.9476 -4.9348 -4.9348 -4.8339 -4.8339 -4.8207 -4.8207 -4.8188 -4.8188 -4.8017 -4.8017 1.6030 1.6030 1.6236 1.6236 1.6662 1.6662 1.7707 1.7707 1.7815 1.7815 1.8314 1.8314 2.2676 2.2676 2.6927 2.6927 2.7012 2.7012 2.7517 2.7517 2.8997 2.8997 2.9370 2.9370 3.0528 3.0528 3.0549 3.0549 3.5113 3.5113 3.5253 3.5253 3.5473 3.5473 3.8494 3.8494 3.9042 3.9042 4.1995 4.1995 4.3371 4.3371 4.3972 4.3972 4.4707 4.4707 4.6349 4.6349 4.7085 4.7085 4.7601 4.7601 4.7798 4.7798 4.9760 4.9760 4.9868 4.9868 5.0664 5.0664 5.0770 5.0770 5.0796 5.0796 5.2198 5.2198 5.3481 5.3481 5.3771 5.3771 5.4135 5.4135 5.5662 5.5662 5.5921 5.5921 5.6515 5.6515 5.7611 5.7611 5.9180 5.9180 6.1691 6.1691 6.1724 6.1724 6.2752 6.2752 6.6763 6.6763 6.8460 6.8460 6.9303 6.9303 7.0199 7.0199 7.1363 7.1363 7.2295 7.2295 7.4049 7.4049 7.4618 7.4618 7.4764 7.4764 7.5581 7.5581 8.1388 8.1388 8.5368 8.5368 9.2478 9.2478 9.2690 9.2690 9.3954 9.3954 9.4146 9.4146 9.7997 9.7997 9.8008 9.8008 10.3081 10.3081 10.3786 10.3786 10.3829 10.3829 10.4611 10.4611 10.5297 10.5297 10.5398 10.5398 10.6704 10.6704 10.6899 10.6899 10.7571 10.7571 10.7595 10.7595 10.8609 10.8609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1850 ( 22224 PWs) bands (ev): -60.3131 -60.3131 -60.3131 -60.3131 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2883 -60.2883 -33.2155 -33.2155 -33.2154 -33.2154 -33.2140 -33.2140 -33.2140 -33.2140 -33.1475 -33.1475 -33.1473 -33.1473 -24.7069 -24.7069 -24.7069 -24.7069 -24.6074 -24.6074 -24.6073 -24.6073 -24.5688 -24.5688 -24.5687 -24.5687 -24.5282 -24.5282 -24.5281 -24.5281 -24.3740 -24.3740 -24.3739 -24.3739 -24.2483 -24.2483 -24.2482 -24.2482 -6.5464 -6.5464 -6.4654 -6.4654 -5.6346 -5.6346 -5.5535 -5.5535 -5.5529 -5.5529 -5.5471 -5.5471 -5.5324 -5.5324 -5.5030 -5.5030 -5.1960 -5.1960 -5.1870 -5.1870 -4.9447 -4.9447 -4.9382 -4.9382 -4.8301 -4.8301 -4.8226 -4.8226 -4.8159 -4.8159 -4.8064 -4.8064 1.6591 1.6591 1.6670 1.6670 1.7269 1.7269 1.7327 1.7327 1.7482 1.7482 1.8152 1.8152 2.2936 2.2936 2.5501 2.5501 2.7433 2.7433 2.7799 2.7799 2.8372 2.8372 2.8562 2.8562 2.9518 2.9518 2.9646 2.9646 3.6079 3.6079 3.6232 3.6232 3.7511 3.7511 3.7777 3.7777 3.8833 3.8833 4.1180 4.1180 4.4653 4.4653 4.5013 4.5013 4.5150 4.5150 4.5973 4.5973 4.6438 4.6438 4.6819 4.6819 4.9059 4.9059 4.9210 4.9210 5.0191 5.0191 5.0922 5.0922 5.1117 5.1117 5.1514 5.1514 5.1731 5.1731 5.3721 5.3721 5.3722 5.3722 5.4989 5.4989 5.5027 5.5027 5.5824 5.5824 5.6114 5.6114 5.6735 5.6735 5.9314 5.9314 6.0286 6.0286 6.1873 6.1873 6.2417 6.2417 6.6866 6.6866 6.7788 6.7788 6.9161 6.9161 7.0196 7.0196 7.1585 7.1585 7.2053 7.2053 7.4200 7.4200 7.4558 7.4558 7.4839 7.4839 7.5319 7.5319 8.2814 8.2814 8.4685 8.4685 9.2531 9.2531 9.2639 9.2639 9.4043 9.4043 9.4126 9.4126 9.7752 9.7752 9.7759 9.7759 10.3277 10.3277 10.3680 10.3680 10.3937 10.3937 10.4795 10.4795 10.4855 10.4855 10.5350 10.5350 10.6598 10.6598 10.6794 10.6794 10.6820 10.6820 10.6928 10.6928 10.9705 10.9705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 22248 PWs) bands (ev): -60.3131 -60.3131 -60.3131 -60.3131 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -33.2154 -33.2154 -33.2153 -33.2153 -33.2139 -33.2139 -33.2139 -33.2138 -33.1477 -33.1477 -33.1477 -33.1476 -24.7057 -24.7057 -24.7057 -24.7056 -24.6073 -24.6073 -24.6072 -24.6072 -24.5676 -24.5676 -24.5675 -24.5675 -24.5289 -24.5289 -24.5288 -24.5288 -24.3746 -24.3745 -24.3744 -24.3744 -24.2500 -24.2500 -24.2500 -24.2500 -6.4530 -6.4419 -6.3019 -6.2844 -5.7264 -5.7129 -5.6704 -5.6535 -5.6178 -5.5897 -5.5656 -5.5648 -5.5431 -5.5395 -5.4347 -5.4271 -5.2481 -5.2462 -5.2002 -5.1922 -5.0334 -5.0052 -4.9901 -4.9669 -4.8640 -4.8605 -4.8578 -4.8527 -4.8242 -4.8241 -4.8026 -4.8023 1.6881 1.7531 1.8633 1.8671 1.8877 1.9179 2.0145 2.0232 2.0858 2.0945 2.2147 2.2593 2.5088 2.5547 2.6150 2.7334 2.7953 2.8010 2.8481 2.8489 3.0002 3.0371 3.0660 3.1065 3.1511 3.1756 3.2437 3.2818 3.3239 3.3246 3.4029 3.4806 3.6007 3.6695 3.7703 3.8417 3.8841 3.9533 3.9744 4.0196 4.0256 4.1663 4.2456 4.3152 4.3289 4.3667 4.3756 4.4120 4.4851 4.5279 4.5894 4.6596 4.7272 4.7442 4.7772 4.7942 4.8192 4.8709 4.9063 4.9350 4.9542 5.0022 5.0332 5.0741 5.0942 5.1383 5.1613 5.1750 5.2032 5.2054 5.2209 5.2869 5.3353 5.4060 5.4084 5.4685 5.5579 5.6203 5.6301 5.6883 5.7110 5.7617 5.8938 5.9527 6.0114 6.0664 6.1934 6.1952 6.2685 6.2857 6.5326 6.6095 6.7948 6.8225 6.8514 6.8546 6.9316 6.9572 6.9973 6.9977 7.3711 7.4097 7.4455 7.4475 7.4801 7.5101 7.5242 7.5531 8.2257 8.2530 8.5578 8.6506 9.1809 9.1890 9.2233 9.2491 9.3653 9.3994 9.4097 9.4153 9.8496 9.8771 9.9116 9.9390 10.0543 10.1233 10.1550 10.2089 10.2137 10.2779 10.3040 10.4171 10.4371 10.4540 10.5162 10.5509 10.5651 10.6306 10.6771 10.6994 10.7293 10.8659 10.8892 10.9541 10.9707 10.9823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1850 ( 22256 PWs) bands (ev): -60.3131 -60.3131 -60.3131 -60.3131 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -33.2154 -33.2154 -33.2153 -33.2153 -33.2140 -33.2139 -33.2139 -33.2138 -33.1477 -33.1477 -33.1477 -33.1476 -24.7057 -24.7057 -24.7057 -24.7056 -24.6073 -24.6073 -24.6072 -24.6072 -24.5676 -24.5676 -24.5675 -24.5675 -24.5289 -24.5289 -24.5289 -24.5288 -24.3746 -24.3745 -24.3744 -24.3744 -24.2500 -24.2500 -24.2500 -24.2500 -6.4212 -6.4091 -6.3470 -6.3320 -5.7086 -5.6937 -5.6823 -5.6653 -5.5754 -5.5618 -5.5606 -5.5537 -5.5389 -5.5369 -5.4708 -5.4614 -5.2389 -5.2358 -5.2154 -5.2092 -5.0213 -4.9997 -4.9943 -4.9751 -4.8631 -4.8601 -4.8590 -4.8551 -4.8188 -4.8186 -4.8079 -4.8077 1.7549 1.8202 1.8428 1.8907 1.9168 1.9204 1.9802 1.9889 2.1183 2.1373 2.1908 2.2252 2.5007 2.5544 2.5791 2.6755 2.8005 2.8306 2.8318 2.8541 2.9068 2.9179 2.9656 2.9980 3.0713 3.1110 3.1522 3.1585 3.5257 3.5422 3.5653 3.5764 3.6904 3.7329 3.7705 3.7754 3.8918 3.9780 3.9845 4.0571 4.1161 4.2146 4.2609 4.2866 4.2981 4.3192 4.4304 4.4762 4.4828 4.4976 4.5654 4.6409 4.6792 4.6850 4.7231 4.7345 4.7998 4.8897 4.9217 4.9435 4.9521 5.0089 5.0241 5.0628 5.1099 5.1266 5.1686 5.1848 5.2124 5.2397 5.2636 5.3365 5.3413 5.3709 5.4184 5.4712 5.5513 5.6313 5.6414 5.7173 5.7359 5.7953 5.8599 5.9218 6.0121 6.0678 6.1166 6.1342 6.2819 6.3341 6.4092 6.4877 6.8314 6.8434 6.8589 6.8836 6.9041 6.9515 6.9936 7.0134 7.3911 7.4263 7.4361 7.4573 7.4809 7.4884 7.5031 7.5284 8.3169 8.3623 8.4819 8.5593 9.2023 9.2054 9.2207 9.2387 9.3745 9.3946 9.4113 9.4147 9.8548 9.8845 9.8870 9.9154 10.0861 10.1190 10.1760 10.2054 10.2475 10.2865 10.3153 10.3940 10.4500 10.4685 10.5531 10.5614 10.6108 10.6607 10.6981 10.7105 10.7498 10.7980 10.8489 10.8879 10.9376 11.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 22266 PWs) bands (ev): -60.3131 -60.3131 -60.3131 -60.3131 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -33.2153 -33.2153 -33.2152 -33.2152 -33.2138 -33.2138 -33.2137 -33.2137 -33.1480 -33.1480 -33.1479 -33.1479 -24.7045 -24.7045 -24.7044 -24.7044 -24.6072 -24.6072 -24.6072 -24.6072 -24.5664 -24.5664 -24.5663 -24.5663 -24.5296 -24.5296 -24.5295 -24.5295 -24.3750 -24.3750 -24.3749 -24.3749 -24.2518 -24.2518 -24.2517 -24.2517 -6.1472 -6.1472 -6.0452 -6.0452 -6.0189 -6.0189 -5.9396 -5.9396 -5.5770 -5.5770 -5.5526 -5.5526 -5.4650 -5.4650 -5.4166 -5.4166 -5.3132 -5.3132 -5.1995 -5.1995 -5.1086 -5.1086 -5.0603 -5.0603 -4.8849 -4.8849 -4.8690 -4.8690 -4.8233 -4.8233 -4.7957 -4.7957 2.0172 2.0172 2.1006 2.1006 2.2538 2.2538 2.3526 2.3526 2.5207 2.5207 2.5946 2.5946 2.6558 2.6558 2.8074 2.8074 2.9460 2.9460 3.0204 3.0204 3.1638 3.1638 3.2084 3.2084 3.2799 3.2799 3.3372 3.3372 3.3750 3.3750 3.5243 3.5243 3.6002 3.6002 3.6596 3.6596 3.7589 3.7589 3.7990 3.7990 3.9528 3.9528 4.0057 4.0057 4.0693 4.0693 4.1709 4.1709 4.3005 4.3005 4.4039 4.4039 4.4512 4.4512 4.4763 4.4763 4.6106 4.6106 4.7393 4.7393 4.7723 4.7723 4.8205 4.8205 4.9300 4.9300 5.0767 5.0767 5.1876 5.1876 5.2339 5.2339 5.2746 5.2746 5.4018 5.4018 5.4656 5.4656 5.6297 5.6297 5.7019 5.7019 5.7186 5.7186 5.8888 5.8888 5.9795 5.9795 6.0975 6.0975 6.1891 6.1891 6.6885 6.6885 6.7381 6.7381 6.8170 6.8170 6.9864 6.9864 7.3513 7.3513 7.4454 7.4454 7.5228 7.5228 7.5513 7.5513 8.2682 8.2682 8.5164 8.5164 9.1700 9.1700 9.2778 9.2778 9.3879 9.3879 9.4227 9.4227 9.7457 9.7457 9.9324 9.9324 9.9405 9.9405 9.9740 9.9740 10.3223 10.3223 10.3878 10.3878 10.4524 10.4524 10.4719 10.4719 10.5658 10.5658 10.6601 10.6601 10.7698 10.7698 10.9203 10.9203 10.9848 10.9849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1850 ( 22258 PWs) bands (ev): -60.3131 -60.3131 -60.3131 -60.3131 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -33.2153 -33.2153 -33.2152 -33.2152 -33.2138 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5.0455 5.0455 5.1545 5.1546 5.1952 5.1952 5.2973 5.2973 5.3608 5.3608 5.5185 5.5185 5.6144 5.6144 5.6866 5.6867 5.6957 5.6957 5.9472 5.9472 6.0242 6.0242 6.0818 6.0818 6.1697 6.1697 6.7088 6.7088 6.7317 6.7318 6.8769 6.8769 6.9532 6.9532 7.3607 7.3607 7.4095 7.4095 7.5160 7.5161 7.5374 7.5374 8.3311 8.3311 8.4564 8.4564 9.1989 9.1989 9.2515 9.2515 9.3939 9.3939 9.4146 9.4146 9.7814 9.7814 9.8771 9.8771 9.9426 9.9426 9.9505 9.9505 10.3582 10.3582 10.3802 10.3802 10.5022 10.5022 10.5374 10.5374 10.5783 10.5783 10.6608 10.6608 10.7500 10.7500 10.8226 10.8226 10.9806 10.9813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 22251 PWs) bands (ev): -60.3131 -60.3131 -60.3130 -60.3130 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2883 -60.2883 -33.2154 -33.2153 -33.2151 -33.2150 -33.2139 -33.2139 -33.2136 -33.2136 -33.1480 -33.1480 -33.1478 -33.1478 -24.7046 -24.7045 -24.7043 -24.7042 -24.6080 -24.6079 -24.6064 -24.6064 -24.5670 -24.5669 -24.5657 -24.5657 -24.5302 -24.5301 -24.5290 -24.5289 -24.3761 -24.3761 -24.3738 -24.3737 -24.2526 -24.2525 -24.2510 -24.2509 -6.2188 -6.2014 -6.0932 -6.0664 -5.8616 -5.8434 -5.8101 -5.8044 -5.7659 -5.7361 -5.7095 -5.6990 -5.4417 -5.4225 -5.3529 -5.3525 -5.2594 -5.2584 -5.1822 -5.1612 -5.1334 -5.1035 -5.0786 -5.0565 -4.9707 -4.9589 -4.9358 -4.9347 -4.7683 -4.7678 -4.7406 -4.7404 1.9840 2.0540 2.1049 2.1553 2.2206 2.2336 2.2877 2.3322 2.5525 2.5562 2.6637 2.6756 2.6826 2.7249 2.7564 2.8170 2.8747 2.9165 3.0237 3.0498 3.0847 3.0949 3.0960 3.1063 3.2080 3.2749 3.2895 3.3040 3.3803 3.3824 3.4777 3.5439 3.5915 3.5952 3.6325 3.6935 3.7092 3.7807 3.8440 3.8948 3.9696 3.9698 4.0550 4.0802 4.1190 4.1650 4.1746 4.1851 4.2344 4.2434 4.3584 4.4539 4.4811 4.5177 4.5826 4.5849 4.6317 4.6649 4.6901 4.7526 4.7935 4.8051 4.8608 4.8954 4.9289 4.9688 5.0875 5.1017 5.1282 5.1537 5.1836 5.2217 5.2586 5.3226 5.4117 5.4549 5.4893 5.5064 5.5424 5.5824 5.6099 5.7029 5.7540 5.7792 5.8334 5.8493 5.9644 6.0394 6.0533 6.0622 6.1600 6.2511 6.4296 6.4488 6.4788 6.4802 6.9981 7.0580 7.0749 7.1044 7.3242 7.3466 7.4253 7.4743 7.4828 7.4924 7.5352 7.5376 8.3642 8.3656 8.5695 8.6262 9.0177 9.0667 9.2333 9.2455 9.3398 9.4173 9.5253 9.5278 9.8160 9.8192 9.8713 9.8911 9.9050 9.9237 10.0116 10.0291 10.1629 10.2272 10.2725 10.3098 10.4151 10.4170 10.4603 10.4625 10.6516 10.6624 10.7915 10.8071 10.8236 10.8507 10.8838 10.9556 11.0196 11.0314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.1850 ( 22280 PWs) bands (ev): -60.3131 -60.3131 -60.3131 -60.3131 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -33.2154 -33.2154 -33.2151 -33.2151 -33.2140 -33.2139 -33.2137 -33.2136 -33.1480 -33.1480 -33.1479 -33.1479 -24.7046 -24.7045 -24.7043 -24.7043 -24.6080 -24.6079 -24.6064 -24.6064 -24.5670 -24.5669 -24.5657 -24.5657 -24.5302 -24.5302 -24.5290 -24.5290 -24.3762 -24.3761 -24.3738 -24.3737 -24.2526 -24.2526 -24.2510 -24.2509 -6.1919 -6.1731 -6.1301 -6.1069 -5.8472 -5.8293 -5.8188 -5.8060 -5.7571 -5.7393 -5.7225 -5.7129 -5.4124 -5.4006 -5.3618 -5.3602 -5.2442 -5.2372 -5.2034 -5.1861 -5.1170 -5.0929 -5.0821 -5.0617 -4.9666 -4.9591 -4.9475 -4.9451 -4.7683 -4.7681 -4.7406 -4.7405 2.0278 2.0862 2.1010 2.1467 2.2115 2.2197 2.2831 2.3056 2.5641 2.5846 2.6195 2.6509 2.7139 2.7347 2.7441 2.7803 2.8942 2.9273 2.9540 3.0099 3.0618 3.0722 3.1414 3.1605 3.1992 3.2616 3.3159 3.3209 3.3801 3.4207 3.4725 3.5171 3.6183 3.6417 3.6460 3.7402 3.7476 3.7791 3.8172 3.8761 3.9321 3.9682 4.0200 4.0314 4.1182 4.1198 4.1900 4.1962 4.3046 4.3048 4.3483 4.3947 4.4632 4.4860 4.5329 4.5379 4.6379 4.6585 4.7413 4.7646 4.8230 4.8361 4.8738 4.8916 4.9239 4.9437 5.0602 5.0837 5.1283 5.1675 5.1934 5.1934 5.2914 5.3164 5.4088 5.4333 5.4844 5.4909 5.5584 5.5644 5.6270 5.6682 5.7686 5.7798 5.8986 5.9038 5.9775 5.9955 6.0949 6.1115 6.1848 6.2270 6.4210 6.4275 6.4693 6.4795 7.0262 7.0555 7.0927 7.1055 7.3174 7.3391 7.3713 7.4019 7.4991 7.5114 7.5274 7.5276 8.4200 8.4304 8.5228 8.5601 9.0401 9.0631 9.2383 9.2447 9.3603 9.3999 9.5247 9.5261 9.8220 9.8224 9.8759 9.8870 9.9128 9.9311 9.9809 9.9857 10.2233 10.2523 10.2740 10.2957 10.4552 10.4715 10.4939 10.4995 10.6487 10.6684 10.7454 10.7544 10.8053 10.8417 10.8861 10.8958 10.9945 11.0299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2887 0.1850 ( 22256 PWs) bands (ev): -60.3131 -60.3131 -60.3131 -60.3131 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -60.2884 -33.2154 -33.2154 -33.2153 -33.2153 -33.2140 -33.2139 -33.2139 -33.2138 -33.1477 -33.1477 -33.1477 -33.1476 -24.7057 -24.7057 -24.7056 -24.7056 -24.6073 -24.6073 -24.6072 -24.6072 -24.5676 -24.5676 -24.5675 -24.5675 -24.5289 -24.5289 -24.5289 -24.5288 -24.3746 -24.3745 -24.3744 -24.3744 -24.2500 -24.2500 -24.2500 -24.2500 -6.4212 -6.4091 -6.3470 -6.3320 -5.7086 -5.6937 -5.6823 -5.6653 -5.5754 -5.5618 -5.5606 -5.5537 -5.5389 -5.5369 -5.4708 -5.4614 -5.2389 -5.2358 -5.2154 -5.2092 -5.0213 -4.9997 -4.9943 -4.9751 -4.8631 -4.8601 -4.8590 -4.8551 -4.8188 -4.8186 -4.8079 -4.8077 1.7549 1.8202 1.8428 1.8907 1.9168 1.9204 1.9802 1.9889 2.1183 2.1373 2.1907 2.2251 2.5007 2.5544 2.5791 2.6755 2.8005 2.8306 2.8318 2.8541 2.9068 2.9179 2.9656 2.9980 3.0713 3.1110 3.1522 3.1585 3.5257 3.5422 3.5653 3.5764 3.6904 3.7329 3.7705 3.7754 3.8918 3.9780 3.9845 4.0571 4.1161 4.2146 4.2609 4.2866 4.2981 4.3192 4.4304 4.4762 4.4828 4.4976 4.5654 4.6409 4.6792 4.6849 4.7231 4.7345 4.7998 4.8897 4.9217 4.9435 4.9521 5.0088 5.0241 5.0628 5.1099 5.1266 5.1686 5.1848 5.2124 5.2397 5.2635 5.3365 5.3413 5.3709 5.4184 5.4712 5.5513 5.6313 5.6414 5.7173 5.7359 5.7953 5.8599 5.9218 6.0121 6.0677 6.1166 6.1342 6.2819 6.3341 6.4093 6.4877 6.8314 6.8434 6.8589 6.8837 6.9041 6.9516 6.9936 7.0134 7.3911 7.4262 7.4361 7.4573 7.4809 7.4884 7.5031 7.5284 8.3169 8.3623 8.4819 8.5593 9.2024 9.2054 9.2207 9.2387 9.3745 9.3946 9.4113 9.4147 9.8548 9.8846 9.8870 9.9154 10.0861 10.1190 10.1760 10.2054 10.2475 10.2865 10.3153 10.3940 10.4500 10.4685 10.5531 10.5615 10.6108 10.6607 10.6981 10.7105 10.7498 10.7980 10.8490 10.8878 10.9382 11.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8687 ev ! total energy = -1353.47503258 Ry Harris-Foulkes estimate = -1353.47503258 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -496.73742209 Ry hartree contribution = 314.04230535 Ry xc contribution = -479.29472076 Ry ewald contribution = -691.48519509 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ta3SeI7.save init_run : 11.88s CPU 8.37s WALL ( 1 calls) electrons : 412.07s CPU 319.78s WALL ( 1 calls) Called by init_run: wfcinit : 8.74s CPU 6.34s WALL ( 1 calls) potinit : 0.29s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 313.28s CPU 265.38s WALL ( 14 calls) sum_band : 82.58s CPU 44.06s WALL ( 14 calls) v_of_rho : 0.48s CPU 0.25s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.45s CPU 0.23s WALL ( 14 calls) newd : 15.98s CPU 10.05s WALL ( 14 calls) mix_rho : 0.48s CPU 0.24s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.46s CPU 1.27s WALL ( 261 calls) cegterg : 281.10s CPU 248.75s WALL ( 126 calls) Called by sum_band: sum_band:bec : 11.14s CPU 5.66s WALL ( 126 calls) addusdens : 9.52s CPU 6.26s WALL ( 14 calls) Called by *egterg: h_psi : 152.04s CPU 120.08s WALL ( 552 calls) s_psi : 29.12s CPU 29.09s WALL ( 552 calls) g_psi : 0.43s CPU 0.49s WALL ( 417 calls) cdiaghg : 50.71s CPU 51.50s WALL ( 534 calls) cegterg:over : 17.42s CPU 17.42s WALL ( 417 calls) cegterg:upda : 16.21s CPU 16.34s WALL ( 417 calls) cegterg:last : 5.71s CPU 5.74s WALL ( 126 calls) cdiaghg:chol : 3.36s CPU 3.46s WALL ( 534 calls) cdiaghg:inve : 2.50s CPU 2.58s WALL ( 534 calls) cdiaghg:para : 5.00s CPU 5.09s WALL ( 1068 calls) Called by h_psi: h_psi:vloc : 100.30s CPU 68.68s WALL ( 552 calls) h_psi:vnl : 50.08s CPU 50.09s WALL ( 552 calls) add_vuspsi : 25.59s CPU 25.69s WALL ( 552 calls) General routines calbec : 51.14s CPU 37.98s WALL ( 678 calls) fft : 1.96s CPU 1.03s WALL ( 428 calls) ffts : 0.19s CPU 0.09s WALL ( 112 calls) fftw : 116.78s CPU 74.46s WALL ( 353356 calls) interpolate : 0.43s CPU 0.23s WALL ( 112 calls) Parallel routines fft_scatter : 54.10s CPU 39.20s WALL ( 353896 calls) PWSCF : 7m12.63s CPU 5m44.21s WALL This run was terminated on: 19:52:30 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=