Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 1: 9:49 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 54 23 6 4090 1159 172 Max 55 24 7 4101 1180 181 Sum 3925 1707 483 294785 84007 12793 bravais-lattice index = 14 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 1372.4490 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 7.180959 celldm(2)= 1.760526 celldm(3)= 2.105263 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 1.760526 0.000000 ) a(3) = ( 0.000000 0.000000 2.105263 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.568012 -0.000000 ) b(3) = ( 0.000000 0.000000 0.475000 ) PseudoPot. # 1 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 PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 I 7.00 126.90450 I( 1.00) Pd 18.00 106.42000 Pd( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8802632 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0526316 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8802632 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0526316 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8802632 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0526316 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] 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 =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8802632 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0526316 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1583333), wk = 0.0277778 k( 3) = ( 0.0000000 0.1420030 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1420030 0.1583333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.2840060 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.2840060 0.1583333), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1583333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1420030 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1420030 0.1583333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.2840060 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.2840060 0.1583333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1583333), wk = 0.0555556 k( 15) = ( 0.3333333 0.1420030 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1420030 0.1583333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.2840060 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.2840060 0.1583333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1583333), wk = 0.0277778 k( 21) = ( -0.5000000 0.1420030 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1420030 0.1583333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.2840060 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.2840060 0.1583333), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 294785 G-vectors FFT dimensions: ( 54, 96, 120) Smooth grid: 84007 G-vectors FFT dimensions: ( 36, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 320, 76) NL pseudopotentials 0.50 Mb ( 160, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4099) G-vector shells 0.02 Mb ( 2077) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 320, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.47 Mb ( 204, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 63.99892, renormalised to 64.00000 Starting wfc are 72 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 5.0 secs per-process dynamical memory: 41.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 13.8 secs total energy = -651.96706168 Ry Harris-Foulkes estimate = -652.83145217 Ry estimated scf accuracy < 1.03111873 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.8 total cpu time spent up to now is 24.3 secs total energy = -651.53926734 Ry Harris-Foulkes estimate = -653.69377155 Ry estimated scf accuracy < 6.37218606 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.6 total cpu time spent up to now is 33.4 secs total energy = -652.59357574 Ry Harris-Foulkes estimate = -652.60438828 Ry estimated scf accuracy < 0.02763532 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 2.9 total cpu time spent up to now is 42.3 secs total energy = -652.60019408 Ry Harris-Foulkes estimate = -652.60035651 Ry estimated scf accuracy < 0.00042299 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-07, avg # of iterations = 4.2 total cpu time spent up to now is 53.0 secs total energy = -652.60034834 Ry Harris-Foulkes estimate = -652.60036693 Ry estimated scf accuracy < 0.00004806 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 60.9 secs total energy = -652.60035532 Ry Harris-Foulkes estimate = -652.60035572 Ry estimated scf accuracy < 0.00000215 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 70.1 secs total energy = -652.60035585 Ry Harris-Foulkes estimate = -652.60035592 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 78.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10503 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1659 -47.1659 -47.1658 -47.1658 -42.9315 -42.9315 -42.9314 -42.9314 -42.4008 -42.4008 -42.4008 -42.4008 -7.8110 -7.8110 -7.4121 -7.4121 -6.9058 -6.9058 -6.8224 -6.8224 0.2452 0.2452 0.6456 0.6456 1.0799 1.0799 1.0973 1.0973 1.9282 1.9282 2.1494 2.1494 2.7823 2.7823 2.9993 2.9993 3.2059 3.2059 3.3101 3.3101 3.6817 3.6817 3.7246 3.7246 3.7287 3.7287 4.0437 4.0437 4.0844 4.0844 4.8453 4.8453 4.8613 4.8613 4.9854 4.9854 4.9866 4.9866 5.5570 5.5570 7.2064 7.2064 7.2828 7.2828 9.6746 9.6746 9.9672 9.9672 11.2999 11.2999 11.7823 11.7823 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 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 0.1583 ( 10533 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1659 -47.1659 -47.1658 -47.1658 -42.9315 -42.9315 -42.9315 -42.9315 -42.4008 -42.4008 -42.4008 -42.4008 -7.7288 -7.7288 -7.5357 -7.5357 -6.8630 -6.8630 -6.8277 -6.8277 0.3366 0.3366 0.5365 0.5365 1.0833 1.0833 1.0922 1.0922 2.1199 2.1199 2.4046 2.4046 2.5292 2.5292 2.9876 2.9876 3.2775 3.2775 3.3151 3.3151 3.5306 3.5306 3.6487 3.6487 3.7199 3.7199 3.9944 3.9944 4.2042 4.2042 4.4271 4.4271 4.8237 4.8237 5.0821 5.0821 5.1603 5.1603 5.3616 5.3616 7.2190 7.2190 7.2597 7.2597 10.3020 10.3020 10.8217 10.8217 11.2133 11.2133 11.7263 11.7263 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 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 0.1420-0.0000 ( 10537 PWs) bands (ev): -78.3020 -78.3020 -78.3019 -78.3019 -47.1659 -47.1659 -47.1658 -47.1658 -42.9315 -42.9315 -42.9314 -42.9314 -42.4008 -42.4008 -42.4008 -42.4008 -7.7444 -7.7444 -7.4539 -7.4539 -6.9099 -6.9099 -6.8612 -6.8612 0.3309 0.3309 0.5595 0.5595 1.0782 1.0782 1.0909 1.0909 1.9087 1.9087 2.3480 2.3480 2.7354 2.7354 3.0690 3.0690 3.2061 3.2061 3.2805 3.2805 3.5192 3.5192 3.6758 3.6758 3.7051 3.7051 4.0328 4.0328 4.1483 4.1483 4.6256 4.6256 5.0176 5.0176 5.0656 5.0656 5.1582 5.1582 5.5426 5.5426 7.1895 7.1895 7.2380 7.2380 10.0914 10.0914 10.1575 10.1575 10.8654 10.8654 10.9880 10.9880 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 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 0.1420 0.1583 ( 10485 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1658 -47.1658 -47.1658 -47.1658 -42.9315 -42.9315 -42.9314 -42.9314 -42.4008 -42.4008 -42.4008 -42.4008 -7.6784 -7.6784 -7.5342 -7.5342 -6.8945 -6.8945 -6.8681 -6.8681 0.4012 0.4012 0.5211 0.5211 1.0822 1.0822 1.0885 1.0885 2.1186 2.1186 2.4672 2.4672 2.6171 2.6171 2.7752 2.7752 3.2615 3.2615 3.2671 3.2671 3.5864 3.5864 3.6735 3.6735 3.7217 3.7217 4.0238 4.0238 4.2460 4.2460 4.4831 4.4831 4.7334 4.7334 5.1523 5.1523 5.2461 5.2461 5.3453 5.3453 7.1983 7.1983 7.2248 7.2248 10.3520 10.3520 10.6791 10.6791 11.2507 11.2507 11.3998 11.3998 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 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 = 0.0000-0.2840 0.0000 ( 10510 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1658 -47.1658 -47.1658 -47.1658 -42.9315 -42.9315 -42.9315 -42.9315 -42.4008 -42.4008 -42.4008 -42.4008 -7.5877 -7.5877 -7.5877 -7.5877 -6.9057 -6.9057 -6.9057 -6.9057 0.4390 0.4390 0.4390 0.4390 1.0819 1.0819 1.0819 1.0819 2.2416 2.2416 2.2416 2.2416 2.8203 2.8203 2.8203 2.8203 3.2572 3.2572 3.2572 3.2572 3.5983 3.5983 3.5983 3.5983 3.7211 3.7211 3.7211 3.7211 4.3504 4.3504 4.3504 4.3504 5.3018 5.3018 5.3018 5.3018 5.3577 5.3577 5.3577 5.3577 7.1845 7.1845 7.1845 7.1845 9.9686 9.9686 9.9686 9.9686 11.0731 11.0731 11.0731 11.0731 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 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 = 0.0000-0.2840 0.1583 ( 10494 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1658 -47.1658 -47.1658 -47.1658 -42.9315 -42.9315 -42.9315 -42.9315 -42.4008 -42.4008 -42.4008 -42.4008 -7.5786 -7.5786 -7.5786 -7.5786 -6.9189 -6.9189 -6.9189 -6.9189 0.4861 0.4861 0.4861 0.4861 1.0831 1.0831 1.0831 1.0831 2.3038 2.3038 2.3038 2.3038 2.6415 2.6415 2.6415 2.6415 3.2581 3.2581 3.2581 3.2581 3.7070 3.7070 3.7070 3.7070 3.8430 3.8430 3.8430 3.8430 4.3911 4.3911 4.3911 4.3911 4.8582 4.8582 4.8582 4.8582 5.4214 5.4214 5.4214 5.4214 7.1851 7.1851 7.1851 7.1851 10.4180 10.4180 10.4180 10.4180 11.4227 11.4227 11.4227 11.4227 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 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 = 0.1667-0.0000-0.0000 ( 10489 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1662 -47.1662 -47.1662 -47.1662 -42.9322 -42.9322 -42.9322 -42.9322 -42.4009 -42.4009 -42.4009 -42.4009 -7.6446 -7.6446 -7.2780 -7.2780 -6.8679 -6.8679 -6.7956 -6.7956 0.5002 0.5002 0.8449 0.8449 0.9994 0.9994 1.0720 1.0720 2.0042 2.0042 2.1229 2.1229 2.4188 2.4188 2.5244 2.5244 2.8826 2.8826 2.9990 2.9990 3.5642 3.5642 3.6669 3.6669 3.9161 3.9161 4.0426 4.0426 4.3685 4.3685 4.6125 4.6125 4.7688 4.7688 4.9439 4.9439 5.0326 5.0326 5.4058 5.4058 6.4383 6.4383 6.5795 6.5795 10.3777 10.3777 10.5925 10.5925 11.2072 11.2072 12.2753 12.2754 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 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 = 0.1667-0.0000 0.1583 ( 10497 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1662 -47.1662 -47.1662 -47.1662 -42.9322 -42.9322 -42.9322 -42.9322 -42.4009 -42.4009 -42.4009 -42.4009 -7.5689 -7.5689 -7.3918 -7.3918 -6.8296 -6.8296 -6.7995 -6.7995 0.5907 0.5907 0.7676 0.7676 1.0171 1.0171 1.0656 1.0656 2.0926 2.0926 2.2819 2.2819 2.3478 2.3478 2.6198 2.6198 2.7163 2.7163 2.9321 2.9321 3.4479 3.4479 3.4643 3.4643 4.0390 4.0390 4.1456 4.1456 4.4134 4.4134 4.6386 4.6386 4.7161 4.7161 4.9662 4.9662 5.0247 5.0247 5.2670 5.2670 6.4594 6.4594 6.5449 6.5449 10.7483 10.7483 11.1376 11.1376 11.6687 11.6687 11.8595 11.8595 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 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 = 0.1667 0.1420-0.0000 ( 10520 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1662 -47.1662 -47.1662 -47.1662 -42.9323 -42.9323 -42.9322 -42.9322 -42.4009 -42.4009 -42.4009 -42.4009 -7.5820 -7.5820 -7.3139 -7.3139 -6.8728 -6.8728 -6.8318 -6.8318 0.5739 0.5739 0.7736 0.7736 0.9876 0.9876 1.0718 1.0718 1.9927 1.9927 2.2281 2.2281 2.3883 2.3883 2.5607 2.5607 2.8848 2.8848 3.0283 3.0283 3.4375 3.4375 3.5566 3.5566 3.9623 3.9623 4.0915 4.0915 4.3781 4.3781 4.5391 4.5391 4.8823 4.8823 4.9806 4.9806 5.1413 5.1413 5.4153 5.4153 6.4209 6.4209 6.5080 6.5080 10.4647 10.4647 10.7318 10.7318 11.4250 11.4250 11.7929 11.7929 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 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 = 0.1667 0.1420 0.1583 ( 10507 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1662 -47.1662 -47.1662 -47.1662 -42.9322 -42.9322 -42.9322 -42.9322 -42.4009 -42.4009 -42.4009 -42.4009 -7.5211 -7.5211 -7.3881 -7.3881 -6.8593 -6.8593 -6.8369 -6.8369 0.6382 0.6382 0.7485 0.7485 0.9932 0.9932 1.0472 1.0472 2.1055 2.1055 2.2774 2.2774 2.4106 2.4106 2.6401 2.6401 2.7602 2.7602 2.8821 2.8821 3.4160 3.4160 3.6131 3.6131 3.9846 3.9846 4.0940 4.0940 4.3705 4.3705 4.5082 4.5082 4.7552 4.7552 4.9553 4.9553 5.1671 5.1671 5.3068 5.3068 6.4507 6.4507 6.5288 6.5288 10.7305 10.7305 11.1532 11.1532 11.4750 11.4750 11.7695 11.7695 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 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 = 0.1667-0.2840 0.0000 ( 10492 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1662 -47.1662 -47.1662 -47.1662 -42.9323 -42.9323 -42.9322 -42.9322 -42.4009 -42.4009 -42.4009 -42.4009 -7.4359 -7.4359 -7.4356 -7.4356 -6.8723 -6.8723 -6.8710 -6.8710 0.6438 0.6438 0.7021 0.7021 0.9829 0.9829 1.0622 1.0622 2.1556 2.1556 2.1711 2.1711 2.4778 2.4778 2.5162 2.5162 2.8758 2.8758 3.0012 3.0012 3.3918 3.3918 3.4153 3.4153 3.9811 3.9811 4.0928 4.0928 4.4060 4.4060 4.4974 4.4974 4.9749 4.9749 5.0290 5.0290 5.2651 5.2651 5.3700 5.3700 6.4693 6.4693 6.4983 6.4983 10.3936 10.3936 10.4480 10.4480 11.6697 11.6697 11.7025 11.7025 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 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 = 0.1667-0.2840 0.1583 ( 10498 PWs) bands (ev): -78.3019 -78.3019 -78.3019 -78.3019 -47.1662 -47.1662 -47.1662 -47.1662 -42.9323 -42.9323 -42.9322 -42.9322 -42.4009 -42.4009 -42.4009 -42.4009 -7.4269 -7.4269 -7.4267 -7.4267 -6.8840 -6.8840 -6.8833 -6.8833 0.6916 0.6916 0.7279 0.7279 0.9748 0.9748 1.0214 1.0214 2.1817 2.1817 2.1847 2.1847 2.5378 2.5378 2.5970 2.5970 2.7805 2.7805 2.8701 2.8701 3.5600 3.5600 3.5814 3.5814 3.9619 3.9619 4.0589 4.0589 4.3283 4.3283 4.4014 4.4014 4.8255 4.8255 4.8527 4.8527 5.3362 5.3362 5.3408 5.3408 6.4505 6.4505 6.4682 6.4682 10.8458 10.8458 10.9040 10.9040 11.6566 11.6566 11.6917 11.6917 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 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 = 0.3333-0.0000-0.0000 ( 10514 PWs) bands (ev): -78.3018 -78.3018 -78.3018 -78.3018 -47.1669 -47.1669 -47.1669 -47.1669 -42.9338 -42.9338 -42.9338 -42.9338 -42.4011 -42.4011 -42.4011 -42.4011 -7.2472 -7.2472 -7.0035 -7.0035 -6.7879 -6.7879 -6.7460 -6.7460 0.6960 0.6960 0.9784 0.9784 1.0222 1.0222 1.1296 1.1296 1.4152 1.4152 1.5801 1.5801 2.3873 2.3873 2.5044 2.5044 2.6943 2.6943 2.8991 2.8991 3.1648 3.1648 3.3691 3.3691 3.6598 3.6598 3.8597 3.8597 4.2413 4.2413 4.4039 4.4039 4.7748 4.7748 4.8596 4.8596 4.9820 4.9820 5.1561 5.1561 6.3255 6.3255 6.6549 6.6549 9.7920 9.7920 10.5160 10.5160 10.9983 10.9983 11.9474 11.9474 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 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 = 0.3333-0.0000 0.1583 ( 10514 PWs) bands (ev): -78.3018 -78.3018 -78.3018 -78.3018 -47.1669 -47.1669 -47.1669 -47.1669 -42.9338 -42.9338 -42.9338 -42.9338 -42.4011 -42.4011 -42.4011 -42.4011 -7.1955 -7.1955 -7.0776 -7.0776 -6.7654 -6.7654 -6.7483 -6.7483 0.7380 0.7380 0.8986 0.8986 1.0592 1.0592 1.1309 1.1309 1.4428 1.4428 1.5415 1.5415 2.4357 2.4357 2.5039 2.5039 2.7512 2.7512 2.8628 2.8628 3.0959 3.0959 3.3132 3.3132 3.7971 3.7971 3.9207 3.9207 4.2546 4.2546 4.4285 4.4285 4.5226 4.5226 4.6513 4.6513 5.1194 5.1194 5.2174 5.2174 6.5395 6.5395 6.7138 6.7138 10.0439 10.0439 10.4325 10.4325 10.5065 10.5065 11.1414 11.1414 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 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 0.1420-0.0000 ( 10499 PWs) bands (ev): -78.3018 -78.3018 -78.3018 -78.3018 -47.1669 -47.1669 -47.1668 -47.1668 -42.9338 -42.9338 -42.9338 -42.9338 -42.4011 -42.4011 -42.4011 -42.4011 -7.1999 -7.1999 -7.0175 -7.0175 -6.7962 -6.7962 -6.7770 -6.7770 0.7370 0.7370 0.9418 0.9418 1.0060 1.0060 1.1069 1.1069 1.4653 1.4653 1.5519 1.5519 2.3546 2.3546 2.4011 2.4011 2.8177 2.8177 2.8935 2.8935 3.1313 3.1313 3.3615 3.3615 3.7241 3.7241 3.9214 3.9214 4.2674 4.2674 4.4486 4.4486 4.6506 4.6506 4.8515 4.8515 4.9870 4.9870 5.1473 5.1473 6.4694 6.4694 6.6608 6.6608 10.1118 10.1118 10.5341 10.5341 10.9218 10.9218 11.1482 11.1482 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 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 0.1420 0.1583 ( 10511 PWs) bands (ev): -78.3018 -78.3018 -78.3018 -78.3018 -47.1669 -47.1669 -47.1669 -47.1669 -42.9338 -42.9338 -42.9338 -42.9338 -42.4011 -42.4011 -42.4011 -42.4011 -7.1579 -7.1579 -7.0676 -7.0676 -6.7889 -6.7889 -6.7780 -6.7780 0.7604 0.7604 0.8692 0.8692 1.0153 1.0153 1.0767 1.0767 1.5081 1.5081 1.5603 1.5603 2.3841 2.3841 2.4273 2.4273 2.8237 2.8237 2.9238 2.9238 3.1474 3.1474 3.3108 3.3108 3.7428 3.7428 3.8924 3.8924 4.3411 4.3411 4.4757 4.4757 4.5831 4.5831 4.7913 4.7913 4.9969 4.9969 5.1677 5.1677 6.4853 6.4853 6.6946 6.6946 10.0384 10.0384 10.1384 10.1384 10.8222 10.8222 10.9918 10.9918 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 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 = 0.3333-0.2840-0.0000 ( 10508 PWs) bands (ev): -78.3018 -78.3018 -78.3018 -78.3018 -47.1669 -47.1669 -47.1669 -47.1669 -42.9338 -42.9338 -42.9338 -42.9338 -42.4011 -42.4011 -42.4011 -42.4011 -7.0930 -7.0930 -7.0919 -7.0919 -6.8067 -6.8067 -6.8049 -6.8049 0.8173 0.8173 0.8571 0.8571 1.0024 1.0024 1.1049 1.1049 1.4755 1.4755 1.5245 1.5245 2.3288 2.3288 2.3713 2.3713 2.7932 2.7932 2.8938 2.8938 3.2709 3.2709 3.2759 3.2759 3.8603 3.8603 3.9114 3.9114 4.3644 4.3644 4.3813 4.3813 4.6783 4.6783 4.7438 4.7438 5.0197 5.0197 5.0335 5.0335 6.6447 6.6447 6.7366 6.7366 10.3048 10.3048 10.3348 10.3348 10.9131 10.9131 10.9602 10.9602 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 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 = 0.3333-0.2840 0.1583 ( 10488 PWs) bands (ev): -78.3018 -78.3018 -78.3018 -78.3018 -47.1669 -47.1669 -47.1669 -47.1669 -42.9338 -42.9338 -42.9338 -42.9338 -42.4011 -42.4011 -42.4011 -42.4011 -7.0858 -7.0858 -7.0852 -7.0852 -6.8140 -6.8140 -6.8131 -6.8131 0.8076 0.8076 0.8284 0.8284 0.9780 0.9780 1.0207 1.0207 1.5600 1.5600 1.5706 1.5706 2.3458 2.3458 2.3713 2.3713 2.8868 2.8868 2.9600 2.9600 3.2431 3.2431 3.2609 3.2609 3.7642 3.7642 3.7828 3.7828 4.5016 4.5016 4.5530 4.5530 4.7064 4.7064 4.7286 4.7286 5.0189 5.0189 5.0553 5.0553 6.4917 6.4917 6.5434 6.5434 10.1610 10.1610 10.1818 10.1818 10.9343 10.9343 10.9552 10.9552 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 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 =-0.5000 0.0000 0.0000 ( 10502 PWs) bands (ev): -78.3017 -78.3017 -78.3017 -78.3017 -47.1672 -47.1672 -47.1672 -47.1672 -42.9346 -42.9346 -42.9346 -42.9346 -42.4012 -42.4012 -42.4012 -42.4012 -6.9345 -6.9345 -6.9345 -6.9345 -6.7346 -6.7346 -6.7346 -6.7346 0.2732 0.2732 0.2732 0.2732 1.5505 1.5505 1.5505 1.5505 1.7950 1.7950 1.7950 1.7950 2.1346 2.1346 2.1346 2.1346 2.5137 2.5137 2.5137 2.5137 3.4472 3.4472 3.4472 3.4472 3.4823 3.4823 3.4823 3.4823 3.9700 3.9700 3.9700 3.9700 4.7465 4.7465 4.7465 4.7465 5.3323 5.3323 5.3323 5.3323 6.6583 6.6583 6.6583 6.6583 9.5252 9.5252 9.5252 9.5252 11.2751 11.2751 11.2751 11.2751 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 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 =-0.5000 0.0000 0.1583 ( 10538 PWs) bands (ev): -78.3017 -78.3017 -78.3017 -78.3017 -47.1672 -47.1672 -47.1672 -47.1672 -42.9346 -42.9346 -42.9346 -42.9346 -42.4013 -42.4013 -42.4012 -42.4012 -6.9328 -6.9328 -6.9308 -6.9308 -6.7373 -6.7373 -6.7369 -6.7369 0.2181 0.2181 0.2394 0.2394 1.6270 1.6270 1.6324 1.6324 1.7352 1.7352 1.7747 1.7747 2.2257 2.2257 2.2604 2.2604 2.4197 2.4197 2.4327 2.4327 3.4476 3.4476 3.4653 3.4653 3.5429 3.5429 3.5704 3.5704 3.9484 3.9484 3.9755 3.9755 4.4711 4.4711 4.4722 4.4722 5.4607 5.4607 5.4697 5.4697 6.8693 6.8693 6.9652 6.9652 9.6450 9.6450 9.7506 9.7506 10.3419 10.3419 10.3682 10.3682 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 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 =-0.5000 0.1420 0.0000 ( 10514 PWs) bands (ev): -78.3017 -78.3017 -78.3017 -78.3017 -47.1672 -47.1672 -47.1672 -47.1672 -42.9346 -42.9346 -42.9346 -42.9346 -42.4012 -42.4012 -42.4012 -42.4012 -6.9153 -6.9153 -6.9135 -6.9135 -6.7550 -6.7550 -6.7547 -6.7547 0.2675 0.2675 0.2781 0.2781 1.5121 1.5121 1.5697 1.5697 1.7342 1.7342 1.7382 1.7382 2.1530 2.1530 2.2489 2.2489 2.4064 2.4064 2.4647 2.4647 3.4560 3.4560 3.4561 3.4561 3.5322 3.5322 3.5721 3.5721 4.0757 4.0757 4.1284 4.1284 4.6010 4.6010 4.6154 4.6154 5.2362 5.2362 5.2406 5.2406 6.8469 6.8469 6.9009 6.9009 9.7990 9.7990 9.9120 9.9120 10.6663 10.6663 10.6740 10.6740 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 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 =-0.5000 0.1420 0.1583 ( 10504 PWs) bands (ev): -78.3017 -78.3017 -78.3017 -78.3017 -47.1672 -47.1672 -47.1672 -47.1672 -42.9346 -42.9346 -42.9346 -42.9346 -42.4012 -42.4012 -42.4012 -42.4012 -6.9143 -6.9143 -6.9117 -6.9117 -6.7568 -6.7568 -6.7549 -6.7549 0.2321 0.2321 0.2573 0.2573 1.4804 1.4804 1.5791 1.5791 1.7168 1.7168 1.7764 1.7764 2.1125 2.1125 2.2451 2.2451 2.4282 2.4282 2.5650 2.5650 3.4526 3.4526 3.4673 3.4673 3.5443 3.5443 3.5988 3.5988 4.0984 4.0984 4.1585 4.1585 4.4098 4.4098 4.7456 4.7456 5.2912 5.2912 5.3394 5.3394 6.7047 6.7047 7.0510 7.0510 9.4640 9.4640 9.6450 9.6450 10.2643 10.2643 10.6150 10.6150 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 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 =-0.5000-0.2840 0.0000 ( 10504 PWs) bands (ev): -78.3017 -78.3017 -78.3017 -78.3017 -47.1672 -47.1672 -47.1672 -47.1672 -42.9346 -42.9346 -42.9346 -42.9346 -42.4012 -42.4012 -42.4012 -42.4012 -6.8886 -6.8886 -6.8854 -6.8854 -6.7825 -6.7825 -6.7823 -6.7823 0.2640 0.2640 0.2771 0.2771 1.4982 1.4982 1.6136 1.6136 1.6660 1.6660 1.7106 1.7106 2.2053 2.2053 2.2483 2.2483 2.2487 2.2487 2.4925 2.4925 3.4455 3.4455 3.4575 3.4575 3.5896 3.5896 3.6181 3.6181 4.3388 4.3388 4.3650 4.3650 4.4030 4.4030 4.4714 4.4714 5.1001 5.1001 5.1146 5.1146 7.0395 7.0395 7.1437 7.1437 10.0998 10.0998 10.1605 10.1605 10.2123 10.2123 10.2797 10.2797 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 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 =-0.5000-0.2840 0.1583 ( 10484 PWs) bands (ev): -78.3017 -78.3017 -78.3017 -78.3017 -47.1672 -47.1672 -47.1672 -47.1672 -42.9346 -42.9346 -42.9346 -42.9346 -42.4012 -42.4012 -42.4012 -42.4012 -6.8887 -6.8887 -6.8871 -6.8871 -6.7809 -6.7809 -6.7808 -6.7808 0.2592 0.2592 0.2663 0.2663 1.4044 1.4044 1.4487 1.4487 1.7228 1.7228 1.7555 1.7555 2.1176 2.1176 2.1761 2.1761 2.4901 2.4901 2.5737 2.5737 3.4618 3.4618 3.4626 3.4626 3.5801 3.5801 3.5932 3.5932 4.2900 4.2900 4.3402 4.3402 4.7144 4.7144 4.7481 4.7481 5.0997 5.0997 5.0999 5.0999 6.7791 6.7791 6.8361 6.8361 9.6185 9.6185 9.6649 9.6649 10.3557 10.3557 10.3701 10.3701 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 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 5.9300 ev ! total energy = -652.60035587 Ry Harris-Foulkes estimate = -652.60035587 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -460.80258536 Ry hartree contribution = 249.72081410 Ry xc contribution = -124.92829179 Ry ewald contribution = -316.59029282 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file PdI2.save init_run : 2.74s CPU 2.87s WALL ( 1 calls) electrons : 71.33s CPU 73.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.28s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 60.31s CPU 61.03s WALL ( 8 calls) sum_band : 9.67s CPU 10.24s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 1.25s CPU 1.87s WALL ( 9 calls) mix_rho : 0.06s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.13s WALL ( 408 calls) cegterg : 58.58s CPU 59.21s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.29s WALL ( 192 calls) addusdens : 0.64s CPU 1.15s WALL ( 8 calls) Called by *egterg: h_psi : 40.54s CPU 41.10s WALL ( 815 calls) s_psi : 1.76s CPU 1.77s WALL ( 815 calls) g_psi : 0.04s CPU 0.05s WALL ( 599 calls) cdiaghg : 13.26s CPU 13.27s WALL ( 791 calls) cegterg:over : 1.92s CPU 1.97s WALL ( 599 calls) cegterg:upda : 1.31s CPU 1.29s WALL ( 599 calls) cegterg:last : 0.47s CPU 0.47s WALL ( 192 calls) cdiaghg:chol : 0.59s CPU 0.53s WALL ( 791 calls) cdiaghg:inve : 0.32s CPU 0.36s WALL ( 791 calls) cdiaghg:para : 0.84s CPU 0.79s WALL ( 1582 calls) Called by h_psi: h_psi:vloc : 36.38s CPU 37.00s WALL ( 815 calls) h_psi:vnl : 4.03s CPU 4.01s WALL ( 815 calls) add_vuspsi : 2.16s CPU 2.08s WALL ( 815 calls) General routines calbec : 2.53s CPU 2.59s WALL ( 1007 calls) fft : 0.30s CPU 0.30s WALL ( 263 calls) ffts : 0.02s CPU 0.04s WALL ( 68 calls) fftw : 41.19s CPU 41.62s WALL ( 194600 calls) interpolate : 0.09s CPU 0.10s WALL ( 68 calls) Parallel routines fft_scatter : 27.41s CPU 27.76s WALL ( 194931 calls) PWSCF : 1m20.70s CPU 1m24.41s WALL This run was terminated on: 1:11:13 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=