Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:34:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 105 31 9 6086 978 145 Max 106 32 10 6093 1001 151 Sum 7591 2257 649 438375 70985 10657 bravais-lattice index = 14 lattice parameter (alat) = 13.0804 a.u. unit-cell volume = 1582.5284 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 13.080434 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 438375 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 70985 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 256, 146) NL pseudopotentials 0.93 Mb ( 128, 476) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6087) G-vector shells 0.01 Mb ( 1593) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 256, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 2.12 Mb ( 476, 2, 146) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 121.99565, renormalised to 122.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 75.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.47E-04, avg # of iterations = 1.7 total cpu time spent up to now is 25.6 secs total energy = -995.20856297 Ry Harris-Foulkes estimate = -996.00819914 Ry estimated scf accuracy < 1.02530817 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-04, avg # of iterations = 3.5 total cpu time spent up to now is 38.4 secs total energy = -995.29338490 Ry Harris-Foulkes estimate = -996.96447633 Ry estimated scf accuracy < 4.44233191 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 49.3 secs total energy = -995.80396070 Ry Harris-Foulkes estimate = -995.86532979 Ry estimated scf accuracy < 0.14408807 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 6.2 total cpu time spent up to now is 63.6 secs total energy = -995.78286500 Ry Harris-Foulkes estimate = -995.97189554 Ry estimated scf accuracy < 1.59851956 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 5.5 total cpu time spent up to now is 76.5 secs total energy = -995.80544803 Ry Harris-Foulkes estimate = -995.89449753 Ry estimated scf accuracy < 0.88469695 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 5.3 total cpu time spent up to now is 87.4 secs total energy = -995.85423576 Ry Harris-Foulkes estimate = -995.86074439 Ry estimated scf accuracy < 0.09857714 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 95.5 secs total energy = -995.85672997 Ry Harris-Foulkes estimate = -995.85739834 Ry estimated scf accuracy < 0.00372836 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 7.8 total cpu time spent up to now is 109.8 secs total energy = -995.85742199 Ry Harris-Foulkes estimate = -995.85743584 Ry estimated scf accuracy < 0.00006759 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-08, avg # of iterations = 4.2 total cpu time spent up to now is 122.1 secs total energy = -995.85744693 Ry Harris-Foulkes estimate = -995.85745155 Ry estimated scf accuracy < 0.00002942 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 130.9 secs total energy = -995.85744992 Ry Harris-Foulkes estimate = -995.85745100 Ry estimated scf accuracy < 0.00000626 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 2.3 total cpu time spent up to now is 140.0 secs total energy = -995.85745054 Ry Harris-Foulkes estimate = -995.85745085 Ry estimated scf accuracy < 0.00000504 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 147.9 secs total energy = -995.85745072 Ry Harris-Foulkes estimate = -995.85745073 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 5.3 total cpu time spent up to now is 164.7 secs total energy = -995.85745076 Ry Harris-Foulkes estimate = -995.85745077 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 1.8 total cpu time spent up to now is 172.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -55.2914 -55.2914 -55.2864 -55.2864 -55.2864 -55.2864 -55.2864 -55.2864 -29.7002 -29.7002 -29.6909 -29.6909 -29.6909 -29.6909 -29.6679 -29.6679 -28.9199 -28.9199 -28.9150 -28.9150 -28.8844 -28.8844 -28.8843 -28.8843 -28.7929 -28.7929 -28.7929 -28.7929 -28.7765 -28.7765 -28.7765 -28.7765 -5.1389 -5.1389 -3.5797 -3.5797 -3.3561 -3.3561 -3.3535 -3.3535 -3.3535 -3.3535 -3.3135 -3.3135 -3.3105 -3.3105 -3.3105 -3.3105 2.3617 2.3617 3.2800 3.2800 3.3552 3.3552 3.3571 3.3571 3.3571 3.3571 4.1977 4.1977 4.1977 4.1977 5.1831 5.1831 5.1831 5.1831 5.2241 5.2241 5.5374 5.5374 5.5374 5.5374 5.6123 5.6123 5.6123 5.6123 5.6160 5.6160 6.2640 6.2640 6.2873 6.2873 6.2873 6.2873 6.8135 6.8135 6.8135 6.8135 7.0849 7.0849 7.0849 7.0849 7.1949 7.1949 7.2182 7.2182 7.2182 7.2182 7.2316 7.2316 7.2607 7.2607 7.2607 7.2607 7.8154 7.8154 7.8154 7.8154 7.8866 7.8866 8.4404 8.4404 8.7105 8.7105 8.7105 8.7105 9.4061 9.4061 9.4452 9.4452 9.4452 9.4452 9.4506 9.4506 9.4506 9.4506 9.4612 9.4612 10.1251 10.1251 10.1251 10.1251 10.1281 10.1281 10.2729 10.2729 10.3045 10.3045 10.3045 10.3045 12.4988 12.4988 12.5009 12.5010 12.5010 12.5011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 8901 PWs) bands (ev): -55.2908 -55.2908 -55.2870 -55.2870 -55.2864 -55.2864 -55.2864 -55.2864 -29.6985 -29.6985 -29.6909 -29.6909 -29.6896 -29.6896 -29.6706 -29.6706 -28.9184 -28.9184 -28.9117 -28.9117 -28.8891 -28.8891 -28.8839 -28.8839 -28.7934 -28.7934 -28.7907 -28.7907 -28.7791 -28.7791 -28.7765 -28.7765 -4.9581 -4.9581 -3.7782 -3.7782 -3.4812 -3.4812 -3.3925 -3.3925 -3.3884 -3.3884 -3.3197 -3.3197 -3.2852 -3.2852 -3.2846 -3.2846 2.7045 2.7045 3.3958 3.3958 3.5863 3.5863 3.5880 3.5880 3.8231 3.8231 4.3042 4.3042 4.3059 4.3059 5.0952 5.0952 5.1652 5.1652 5.1966 5.1966 5.3131 5.3131 5.3324 5.3324 5.3587 5.3587 5.7517 5.7517 5.7800 5.7800 6.0979 6.0979 6.1116 6.1116 6.1550 6.1550 6.4307 6.4307 6.4522 6.4522 6.5586 6.5586 6.8327 6.8327 6.8446 6.8446 7.0696 7.0696 7.1122 7.1122 7.4450 7.4450 7.5692 7.5692 7.6302 7.6302 7.6979 7.6979 7.9424 7.9424 7.9733 7.9733 8.1144 8.1144 8.8428 8.8428 8.8499 8.8499 9.0262 9.0262 9.1578 9.1578 9.1614 9.1614 9.8251 9.8251 9.8419 9.8419 9.8850 9.8850 10.1218 10.1218 10.1218 10.1218 10.1275 10.1275 10.2650 10.2650 10.2844 10.2844 10.3054 10.3054 12.1153 12.1153 12.1163 12.1163 12.2246 12.2246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 8850 PWs) bands (ev): -55.2901 -55.2901 -55.2877 -55.2877 -55.2864 -55.2864 -55.2864 -55.2864 -29.6970 -29.6970 -29.6908 -29.6908 -29.6871 -29.6871 -29.6742 -29.6742 -28.9179 -28.9179 -28.9007 -28.9007 -28.9006 -28.9006 -28.8835 -28.8835 -28.7938 -28.7938 -28.7856 -28.7856 -28.7847 -28.7847 -28.7766 -28.7766 -4.5967 -4.5967 -4.2464 -4.2464 -3.4493 -3.4493 -3.4163 -3.4163 -3.4111 -3.4111 -3.3869 -3.3869 -3.2720 -3.2720 -3.2703 -3.2703 3.2198 3.2198 3.5008 3.5008 3.9257 3.9257 3.9314 3.9314 4.2155 4.2155 4.4541 4.4541 4.4640 4.4640 4.8936 4.8936 4.9173 4.9173 4.9633 4.9633 5.2975 5.2975 5.3082 5.3082 5.5035 5.5035 5.7037 5.7037 5.7389 5.7389 5.7665 5.7665 5.9328 5.9328 5.9340 5.9340 6.0589 6.0589 6.1721 6.1721 6.2043 6.2043 6.6605 6.6605 6.6700 6.6700 7.0276 7.0276 7.0454 7.0454 7.2610 7.2610 7.5701 7.5701 7.6380 7.6380 7.9070 7.9070 7.9444 7.9444 8.1033 8.1033 8.1274 8.1274 8.6269 8.6269 8.6499 8.6499 9.2678 9.2678 9.2701 9.2701 9.5914 9.5914 9.6469 9.6469 9.9459 9.9459 9.9668 9.9668 10.1164 10.1164 10.1468 10.1468 10.1609 10.1609 10.2358 10.2358 10.2542 10.2542 10.3122 10.3122 11.9599 11.9610 11.9610 11.9611 11.9667 11.9667 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 0.8535 0.8535 0.0892 0.0892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 8901 PWs) bands (ev): -55.2908 -55.2908 -55.2869 -55.2869 -55.2864 -55.2864 -55.2864 -55.2864 -29.6985 -29.6985 -29.6909 -29.6909 -29.6896 -29.6896 -29.6706 -29.6706 -28.9184 -28.9184 -28.9117 -28.9117 -28.8891 -28.8891 -28.8839 -28.8839 -28.7934 -28.7934 -28.7907 -28.7907 -28.7791 -28.7791 -28.7765 -28.7765 -4.9581 -4.9581 -3.7782 -3.7782 -3.4812 -3.4812 -3.3925 -3.3925 -3.3884 -3.3884 -3.3197 -3.3197 -3.2852 -3.2852 -3.2846 -3.2846 2.7045 2.7045 3.3958 3.3958 3.5863 3.5863 3.5880 3.5880 3.8231 3.8231 4.3042 4.3042 4.3059 4.3059 5.0952 5.0952 5.1652 5.1652 5.1966 5.1966 5.3131 5.3131 5.3324 5.3324 5.3587 5.3587 5.7517 5.7517 5.7800 5.7800 6.0979 6.0979 6.1116 6.1116 6.1550 6.1550 6.4307 6.4307 6.4522 6.4522 6.5586 6.5586 6.8327 6.8327 6.8446 6.8446 7.0696 7.0696 7.1122 7.1122 7.4450 7.4450 7.5692 7.5692 7.6302 7.6302 7.6979 7.6979 7.9424 7.9424 7.9733 7.9733 8.1144 8.1144 8.8428 8.8428 8.8499 8.8499 9.0262 9.0262 9.1578 9.1578 9.1614 9.1614 9.8251 9.8251 9.8419 9.8419 9.8850 9.8850 10.1218 10.1218 10.1218 10.1218 10.1275 10.1275 10.2650 10.2650 10.2844 10.2844 10.3054 10.3054 12.1153 12.1153 12.1163 12.1163 12.2245 12.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 8868 PWs) bands (ev): -55.2906 -55.2906 -55.2871 -55.2871 -55.2864 -55.2864 -55.2864 -55.2864 -29.6978 -29.6978 -29.6917 -29.6917 -29.6884 -29.6884 -29.6716 -29.6716 -28.9165 -28.9165 -28.9125 -28.9125 -28.8872 -28.8872 -28.8868 -28.8868 -28.7919 -28.7919 -28.7918 -28.7918 -28.7782 -28.7782 -28.7781 -28.7781 -4.8985 -4.8985 -3.6944 -3.6944 -3.5282 -3.5282 -3.4687 -3.4687 -3.4660 -3.4660 -3.4647 -3.4647 -3.2149 -3.2149 -3.2126 -3.2126 2.8300 2.8300 3.4299 3.4299 3.7678 3.7678 3.7681 3.7681 3.7822 3.7822 4.3175 4.3175 4.4079 4.4079 4.9359 4.9359 5.1443 5.1443 5.1555 5.1555 5.2287 5.2287 5.4477 5.4477 5.4670 5.4670 5.7054 5.7054 5.7720 5.7720 6.0127 6.0127 6.0664 6.0664 6.0705 6.0705 6.1921 6.1921 6.2524 6.2524 6.8827 6.8827 6.8918 6.8918 6.9441 6.9441 7.0492 7.0492 7.1990 7.1990 7.3442 7.3442 7.3659 7.3659 7.3925 7.3925 7.7416 7.7416 7.8699 7.8699 7.9120 7.9120 8.1915 8.1915 8.5617 8.5617 8.5772 8.5772 9.0912 9.0912 9.2675 9.2675 9.3947 9.3947 9.4838 9.4838 10.0200 10.0200 10.0225 10.0225 10.0809 10.0809 10.1444 10.1444 10.1456 10.1456 10.2782 10.2782 10.4518 10.4518 10.4572 10.4572 11.8776 11.8776 11.8817 11.8817 11.8873 11.8873 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 8881 PWs) bands (ev): -55.2898 -55.2898 -55.2880 -55.2880 -55.2864 -55.2864 -55.2864 -55.2864 -29.6960 -29.6960 -29.6920 -29.6920 -29.6850 -29.6850 -29.6760 -29.6760 -28.9159 -28.9159 -28.9053 -28.9053 -28.8960 -28.8960 -28.8855 -28.8855 -28.7930 -28.7930 -28.7875 -28.7875 -28.7829 -28.7829 -28.7777 -28.7777 -4.5410 -4.5410 -4.0767 -4.0767 -3.7611 -3.7611 -3.5439 -3.5439 -3.4862 -3.4862 -3.2773 -3.2773 -3.2195 -3.2195 -3.2027 -3.2027 3.3694 3.3694 3.6604 3.6604 3.9790 3.9790 4.1287 4.1287 4.2195 4.2195 4.5454 4.5454 4.6018 4.6018 4.6140 4.6140 4.9651 4.9651 5.0324 5.0324 5.2094 5.2094 5.2908 5.2908 5.3762 5.3762 5.5108 5.5108 5.5285 5.5285 5.7405 5.7405 5.8886 5.8886 6.0221 6.0221 6.1516 6.1516 6.1719 6.1719 6.5680 6.5680 6.6644 6.6644 6.8741 6.8741 6.9882 6.9882 7.0670 7.0670 7.3291 7.3291 7.4252 7.4252 7.5030 7.5030 7.5867 7.5867 7.8570 7.8570 7.9175 7.9175 8.0057 8.0057 8.1776 8.1776 8.3351 8.3351 9.2425 9.2425 9.4942 9.4942 9.5509 9.5509 9.8856 9.8856 9.9308 9.9308 9.9384 9.9384 10.1275 10.1275 10.1659 10.1659 10.2433 10.2433 10.4064 10.4064 10.5249 10.5249 10.5591 10.5591 11.5217 11.5217 11.5949 11.5949 11.7091 11.7091 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 0.9999 0.9999 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 8884 PWs) bands (ev): -55.2901 -55.2901 -55.2877 -55.2877 -55.2864 -55.2864 -55.2864 -55.2864 -29.6968 -29.6968 -29.6915 -29.6915 -29.6867 -29.6867 -29.6742 -29.6742 -28.9169 -28.9169 -28.9065 -28.9065 -28.8948 -28.8948 -28.8846 -28.8846 -28.7933 -28.7933 -28.7880 -28.7880 -28.7822 -28.7822 -28.7772 -28.7772 -4.6841 -4.6841 -3.9354 -3.9354 -3.7908 -3.7908 -3.4685 -3.4685 -3.4249 -3.4249 -3.2915 -3.2915 -3.2588 -3.2588 -3.1980 -3.1980 3.1551 3.1551 3.5678 3.5678 3.8556 3.8556 4.0807 4.0807 4.1522 4.1522 4.4372 4.4372 4.4458 4.4458 4.7324 4.7324 5.0355 5.0355 5.1438 5.1438 5.1680 5.1680 5.2576 5.2576 5.3854 5.3854 5.5138 5.5138 5.6280 5.6280 5.9198 5.9198 6.0088 6.0088 6.0562 6.0562 6.1800 6.1800 6.2411 6.2411 6.5673 6.5673 6.7174 6.7174 6.7602 6.7602 6.9456 6.9456 7.1439 7.1439 7.3847 7.3847 7.4908 7.4908 7.6213 7.6213 7.6671 7.6671 7.7926 7.7926 7.8623 7.8623 8.1043 8.1043 8.1367 8.1367 8.6838 8.6838 9.2611 9.2611 9.4831 9.4831 9.6047 9.6047 9.6577 9.6577 9.8393 9.8393 9.9127 9.9127 10.1133 10.1133 10.1897 10.1897 10.2261 10.2261 10.3044 10.3044 10.4168 10.4168 10.4990 10.4990 11.7961 11.7962 11.8751 11.8751 11.9425 11.9630 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 0.9999 0.9999 0.6856 0.6856 0.0426 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 8850 PWs) bands (ev): -55.2901 -55.2901 -55.2876 -55.2876 -55.2864 -55.2864 -55.2864 -55.2864 -29.6971 -29.6971 -29.6908 -29.6908 -29.6870 -29.6870 -29.6742 -29.6742 -28.9180 -28.9180 -28.9007 -28.9007 -28.9006 -28.9006 -28.8836 -28.8836 -28.7938 -28.7938 -28.7856 -28.7856 -28.7847 -28.7847 -28.7766 -28.7766 -4.5967 -4.5967 -4.2464 -4.2464 -3.4493 -3.4493 -3.4163 -3.4163 -3.4111 -3.4111 -3.3869 -3.3869 -3.2720 -3.2720 -3.2703 -3.2703 3.2198 3.2198 3.5008 3.5008 3.9257 3.9257 3.9314 3.9314 4.2155 4.2155 4.4541 4.4541 4.4640 4.4640 4.8936 4.8936 4.9173 4.9173 4.9633 4.9633 5.2975 5.2975 5.3082 5.3082 5.5035 5.5035 5.7037 5.7037 5.7389 5.7389 5.7665 5.7665 5.9328 5.9328 5.9340 5.9340 6.0589 6.0589 6.1721 6.1721 6.2043 6.2043 6.6605 6.6605 6.6700 6.6700 7.0276 7.0276 7.0454 7.0454 7.2610 7.2610 7.5701 7.5701 7.6380 7.6380 7.9070 7.9070 7.9444 7.9444 8.1033 8.1033 8.1274 8.1274 8.6269 8.6269 8.6499 8.6499 9.2678 9.2678 9.2701 9.2701 9.5914 9.5914 9.6470 9.6470 9.9459 9.9459 9.9668 9.9668 10.1164 10.1164 10.1468 10.1468 10.1609 10.1609 10.2358 10.2358 10.2542 10.2542 10.3122 10.3122 11.9595 11.9595 11.9622 11.9635 11.9704 11.9707 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 0.8536 0.8536 0.0891 0.0891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5103 ( 8881 PWs) bands (ev): -55.2898 -55.2898 -55.2880 -55.2880 -55.2864 -55.2864 -55.2864 -55.2864 -29.6960 -29.6960 -29.6920 -29.6920 -29.6850 -29.6850 -29.6760 -29.6760 -28.9159 -28.9159 -28.9053 -28.9053 -28.8960 -28.8960 -28.8855 -28.8855 -28.7930 -28.7930 -28.7875 -28.7875 -28.7829 -28.7829 -28.7777 -28.7777 -4.5410 -4.5410 -4.0767 -4.0767 -3.7611 -3.7611 -3.5439 -3.5439 -3.4862 -3.4862 -3.2773 -3.2773 -3.2195 -3.2195 -3.2027 -3.2027 3.3694 3.3694 3.6604 3.6604 3.9790 3.9790 4.1287 4.1287 4.2195 4.2195 4.5454 4.5454 4.6018 4.6018 4.6140 4.6140 4.9651 4.9651 5.0324 5.0324 5.2094 5.2094 5.2908 5.2908 5.3762 5.3762 5.5108 5.5108 5.5285 5.5285 5.7405 5.7405 5.8886 5.8886 6.0221 6.0221 6.1516 6.1516 6.1719 6.1719 6.5680 6.5680 6.6644 6.6644 6.8741 6.8741 6.9882 6.9882 7.0670 7.0670 7.3291 7.3291 7.4252 7.4252 7.5030 7.5030 7.5867 7.5867 7.8570 7.8570 7.9175 7.9175 8.0057 8.0057 8.1776 8.1776 8.3351 8.3351 9.2425 9.2425 9.4942 9.4942 9.5509 9.5509 9.8857 9.8857 9.9308 9.9308 9.9384 9.9384 10.1275 10.1275 10.1659 10.1659 10.2433 10.2433 10.4064 10.4064 10.5249 10.5249 10.5591 10.5591 11.5217 11.5217 11.5949 11.5949 11.7091 11.7091 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 0.9999 0.9999 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 8904 PWs) bands (ev): -55.2889 -55.2889 -55.2889 -55.2889 -55.2865 -55.2865 -55.2864 -55.2864 -29.6940 -29.6940 -29.6939 -29.6939 -29.6805 -29.6805 -29.6804 -29.6804 -28.9109 -28.9109 -28.9108 -28.9108 -28.8904 -28.8904 -28.8904 -28.8904 -28.7905 -28.7905 -28.7905 -28.7905 -28.7802 -28.7802 -28.7802 -28.7802 -4.2877 -4.2877 -4.2877 -4.2877 -3.6041 -3.6041 -3.6041 -3.6041 -3.5336 -3.5336 -3.5336 -3.5336 -3.1595 -3.1595 -3.1595 -3.1595 3.7099 3.7099 3.7099 3.7099 4.0425 4.0425 4.0425 4.0425 4.3781 4.3781 4.3781 4.3781 5.0109 5.0109 5.0109 5.0109 5.0278 5.0278 5.0278 5.0278 5.0687 5.0687 5.0687 5.0687 5.2596 5.2596 5.2596 5.2596 5.6202 5.6202 5.6202 5.6202 5.9555 5.9555 5.9555 5.9555 6.0958 6.0958 6.0958 6.0958 6.3284 6.3284 6.3284 6.3284 7.1213 7.1213 7.1213 7.1213 7.2613 7.2613 7.2613 7.2613 7.4116 7.4116 7.4116 7.4116 7.6143 7.6143 7.6143 7.6143 7.9316 7.9316 7.9316 7.9316 8.0923 8.0923 8.0923 8.0923 9.1030 9.1030 9.1030 9.1030 9.8735 9.8735 9.8735 9.8735 10.0959 10.0959 10.0960 10.0960 10.1611 10.1611 10.1611 10.1611 10.4062 10.4062 10.4062 10.4062 10.7288 10.7288 10.7288 10.7288 11.2617 11.2617 11.2617 11.2617 11.3390 11.3390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 8881 PWs) bands (ev): -55.2898 -55.2898 -55.2880 -55.2880 -55.2864 -55.2864 -55.2864 -55.2864 -29.6960 -29.6960 -29.6920 -29.6920 -29.6850 -29.6850 -29.6760 -29.6760 -28.9159 -28.9159 -28.9053 -28.9053 -28.8960 -28.8960 -28.8855 -28.8855 -28.7930 -28.7930 -28.7875 -28.7875 -28.7829 -28.7829 -28.7777 -28.7777 -4.5410 -4.5410 -4.0767 -4.0767 -3.7611 -3.7611 -3.5439 -3.5439 -3.4862 -3.4862 -3.2773 -3.2773 -3.2195 -3.2195 -3.2027 -3.2027 3.3694 3.3694 3.6604 3.6604 3.9790 3.9790 4.1287 4.1287 4.2195 4.2195 4.5454 4.5454 4.6018 4.6018 4.6140 4.6140 4.9651 4.9651 5.0324 5.0324 5.2094 5.2094 5.2908 5.2908 5.3762 5.3762 5.5108 5.5108 5.5285 5.5285 5.7405 5.7405 5.8886 5.8886 6.0221 6.0221 6.1516 6.1516 6.1719 6.1719 6.5680 6.5680 6.6644 6.6644 6.8741 6.8741 6.9882 6.9882 7.0670 7.0670 7.3291 7.3291 7.4252 7.4252 7.5030 7.5030 7.5867 7.5867 7.8570 7.8570 7.9175 7.9175 8.0057 8.0057 8.1776 8.1776 8.3351 8.3351 9.2425 9.2425 9.4942 9.4942 9.5509 9.5509 9.8857 9.8857 9.9308 9.9308 9.9384 9.9384 10.1275 10.1275 10.1659 10.1659 10.2433 10.2433 10.4064 10.4064 10.5249 10.5249 10.5591 10.5591 11.5217 11.5217 11.5949 11.5949 11.7091 11.7091 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 0.9999 0.9999 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 8884 PWs) bands (ev): -55.2901 -55.2901 -55.2876 -55.2876 -55.2864 -55.2864 -55.2864 -55.2864 -29.6968 -29.6968 -29.6915 -29.6915 -29.6867 -29.6867 -29.6742 -29.6742 -28.9170 -28.9170 -28.9064 -28.9064 -28.8948 -28.8948 -28.8846 -28.8846 -28.7934 -28.7934 -28.7880 -28.7880 -28.7822 -28.7822 -28.7772 -28.7772 -4.6841 -4.6841 -3.9354 -3.9354 -3.7908 -3.7908 -3.4685 -3.4685 -3.4249 -3.4249 -3.2915 -3.2915 -3.2588 -3.2588 -3.1980 -3.1980 3.1551 3.1551 3.5678 3.5678 3.8556 3.8556 4.0807 4.0807 4.1522 4.1522 4.4372 4.4372 4.4458 4.4458 4.7324 4.7324 5.0355 5.0355 5.1438 5.1438 5.1680 5.1680 5.2576 5.2576 5.3854 5.3854 5.5138 5.5138 5.6280 5.6280 5.9198 5.9198 6.0088 6.0088 6.0562 6.0562 6.1800 6.1800 6.2411 6.2411 6.5673 6.5673 6.7174 6.7174 6.7602 6.7602 6.9456 6.9456 7.1439 7.1439 7.3847 7.3847 7.4908 7.4908 7.6213 7.6213 7.6671 7.6671 7.7926 7.7926 7.8623 7.8623 8.1043 8.1043 8.1367 8.1367 8.6838 8.6838 9.2611 9.2611 9.4832 9.4832 9.6047 9.6047 9.6577 9.6577 9.8393 9.8393 9.9127 9.9127 10.1133 10.1133 10.1897 10.1897 10.2261 10.2261 10.3044 10.3044 10.4168 10.4168 10.4990 10.4990 11.7962 11.7962 11.8751 11.8751 11.9426 11.9426 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 0.9999 0.9999 0.6856 0.6856 0.0426 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 8888 PWs) bands (ev): -55.2889 -55.2889 -55.2889 -55.2889 -55.2864 -55.2864 -55.2864 -55.2864 -29.6951 -29.6951 -29.6926 -29.6926 -29.6818 -29.6818 -29.6794 -29.6794 -28.9149 -28.9149 -28.9022 -28.9022 -28.8993 -28.8993 -28.8862 -28.8862 -28.7928 -28.7928 -28.7852 -28.7852 -28.7852 -28.7852 -28.7782 -28.7782 -4.2276 -4.2276 -4.2269 -4.2269 -3.8497 -3.8497 -3.8480 -3.8480 -3.2766 -3.2766 -3.2725 -3.2725 -3.2316 -3.2316 -3.2288 -3.2288 3.8071 3.8071 3.8130 3.8130 3.9174 3.9174 3.9242 3.9242 4.5960 4.5960 4.6025 4.6025 4.7520 4.7520 4.7593 4.7593 4.7832 4.7832 4.7877 4.7877 5.1993 5.1993 5.2238 5.2238 5.3087 5.3087 5.3237 5.3237 5.4481 5.4481 5.5096 5.5096 5.9507 5.9507 5.9567 5.9567 6.3519 6.3519 6.3687 6.3687 6.6074 6.6074 6.6081 6.6081 6.8286 6.8286 6.8546 6.8546 7.1966 7.1966 7.2900 7.2900 7.3924 7.3924 7.4778 7.4778 7.5014 7.5014 7.5586 7.5586 7.9133 7.9133 7.9386 7.9386 8.0149 8.0149 8.0693 8.0693 9.5277 9.5277 9.5423 9.5423 9.6246 9.6246 9.6277 9.6277 10.0406 10.0406 10.0633 10.0633 10.1115 10.1115 10.1286 10.1286 10.4362 10.4362 10.4576 10.4576 10.6411 10.6411 10.6513 10.6513 11.3926 11.3926 11.3979 11.3979 11.6304 11.6305 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 0.9984 0.9984 0.9953 0.9953 0.3360 0.3360 0.2874 0.2874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.6153 ev ! total energy = -995.85745076 Ry Harris-Foulkes estimate = -995.85745076 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -428.89707396 Ry hartree contribution = 283.38452316 Ry xc contribution = -211.42667461 Ry ewald contribution = -638.91755755 Ry smearing contrib. (-TS) = -0.00066779 Ry convergence has been achieved in 14 iterations Writing output data file V2CuS4.save init_run : 4.08s CPU 4.34s WALL ( 1 calls) electrons : 159.88s CPU 165.62s WALL ( 1 calls) Called by init_run: wfcinit : 3.20s CPU 3.26s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 133.00s CPU 134.05s WALL ( 15 calls) sum_band : 22.04s CPU 24.39s WALL ( 15 calls) v_of_rho : 0.32s CPU 0.33s WALL ( 15 calls) v_h : 0.01s CPU 0.03s WALL ( 15 calls) v_xc : 0.30s CPU 0.30s WALL ( 15 calls) newd : 4.38s CPU 6.80s WALL ( 15 calls) mix_rho : 0.20s CPU 0.20s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 403 calls) cegterg : 128.04s CPU 129.04s WALL ( 195 calls) Called by sum_band: sum_band:bec : 3.36s CPU 3.31s WALL ( 195 calls) addusdens : 2.95s CPU 5.09s WALL ( 15 calls) Called by *egterg: h_psi : 75.49s CPU 76.40s WALL ( 901 calls) s_psi : 10.11s CPU 10.15s WALL ( 901 calls) g_psi : 0.08s CPU 0.07s WALL ( 693 calls) cdiaghg : 34.12s CPU 34.23s WALL ( 875 calls) cegterg:over : 4.64s CPU 4.54s WALL ( 693 calls) cegterg:upda : 2.88s CPU 2.83s WALL ( 693 calls) cegterg:last : 1.21s CPU 1.24s WALL ( 202 calls) cdiaghg:chol : 1.46s CPU 1.51s WALL ( 875 calls) cdiaghg:inve : 1.22s CPU 1.19s WALL ( 875 calls) cdiaghg:para : 2.40s CPU 2.53s WALL ( 1750 calls) Called by h_psi: h_psi:vloc : 58.91s CPU 59.84s WALL ( 901 calls) h_psi:vnl : 16.47s CPU 16.43s WALL ( 901 calls) add_vuspsi : 8.80s CPU 8.75s WALL ( 901 calls) General routines calbec : 10.48s CPU 10.49s WALL ( 1096 calls) fft : 0.81s CPU 0.80s WALL ( 459 calls) ffts : 0.04s CPU 0.05s WALL ( 120 calls) fftw : 64.16s CPU 65.48s WALL ( 357292 calls) interpolate : 0.24s CPU 0.26s WALL ( 120 calls) Parallel routines fft_scatter : 43.20s CPU 44.07s WALL ( 357871 calls) PWSCF : 2m50.99s CPU 2m58.33s WALL This run was terminated on: 16:37:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=