Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:51: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Rh.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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 22 6 1483 688 102 Max 38 23 7 1490 709 109 Sum 2733 1649 465 107111 50301 7497 bravais-lattice index = 14 lattice parameter (alat) = 9.6981 a.u. unit-cell volume = 912.1294 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 9.698074 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Sn 14.00 118.71000 Sn( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 107111 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 50301 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 188, 148) NL pseudopotentials 0.39 Mb ( 94, 272) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1486) G-vector shells 0.00 Mb ( 455) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 188, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.23 Mb ( 272, 2, 148) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 123.99365, renormalised to 124.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 12.4 secs total energy = -1556.67856033 Ry Harris-Foulkes estimate = -1558.21363612 Ry estimated scf accuracy < 1.83461209 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 3.3 total cpu time spent up to now is 20.4 secs total energy = -1556.23415652 Ry Harris-Foulkes estimate = -1559.62068518 Ry estimated scf accuracy < 9.76939164 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 2.2 total cpu time spent up to now is 27.5 secs total energy = -1557.80365018 Ry Harris-Foulkes estimate = -1557.80886959 Ry estimated scf accuracy < 0.01367537 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 4.8 total cpu time spent up to now is 36.6 secs total energy = -1557.80752308 Ry Harris-Foulkes estimate = -1557.80775082 Ry estimated scf accuracy < 0.00039980 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 43.4 secs total energy = -1557.80761080 Ry Harris-Foulkes estimate = -1557.80762569 Ry estimated scf accuracy < 0.00003338 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 49.8 secs total energy = -1557.80761583 Ry Harris-Foulkes estimate = -1557.80761704 Ry estimated scf accuracy < 0.00000200 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.6 total cpu time spent up to now is 56.9 secs total energy = -1557.80761631 Ry Harris-Foulkes estimate = -1557.80761638 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.5 total cpu time spent up to now is 64.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -59.5593 -59.5593 -59.5509 -59.5509 -59.5509 -59.5509 -59.5509 -59.5509 -30.1944 -30.1944 -30.1944 -30.1944 -30.1926 -30.1926 -30.1624 -30.1624 -26.3554 -26.3554 -26.3391 -26.3391 -26.3391 -26.3391 -26.3249 -26.3249 -26.2733 -26.2733 -26.2733 -26.2733 -26.2326 -26.2326 -26.2326 -26.2326 -3.6373 -3.6373 -3.6373 -3.6373 -3.6088 -3.6088 -3.6026 -3.6026 -3.6026 -3.6026 -3.5761 -3.5761 -3.5761 -3.5761 -3.5681 -3.5681 -2.6589 -2.6589 -2.6244 -2.6244 -2.6244 -2.6244 -2.6069 -2.6069 -2.5939 -2.5939 -2.5499 -2.5499 -2.5499 -2.5499 -2.5221 -2.5221 -2.5194 -2.5194 -2.5194 -2.5194 -2.4903 -2.4903 -2.4903 -2.4903 6.7242 6.7242 10.8168 10.8168 10.8211 10.8211 10.8211 10.8211 13.8668 13.8668 13.8668 13.8668 13.8964 13.8964 14.5771 14.5771 14.5771 14.5771 14.6035 14.6035 15.0366 15.0366 15.3766 15.3766 15.3766 15.3766 15.5711 15.5711 15.5711 15.5711 15.6488 15.6488 16.3781 16.3781 16.3781 16.3781 16.3910 16.3910 17.4168 17.4168 17.4168 17.4168 17.5270 17.5270 17.6465 17.6465 17.6465 17.6465 18.2773 18.2773 18.4115 18.4115 18.4115 18.4115 20.5360 20.5360 20.5415 20.5415 20.5415 20.5415 21.8154 21.8154 21.8154 21.8154 22.3304 22.3304 22.6456 22.6456 22.6456 22.6456 23.1641 23.1641 24.4652 24.4655 24.5518 24.5518 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 0.9200 0.9200 0.9200 0.9200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 6291 PWs) bands (ev): -59.5586 -59.5586 -59.5525 -59.5525 -59.5506 -59.5506 -59.5499 -59.5499 -30.1978 -30.1964 -30.1949 -30.1940 -30.1880 -30.1870 -30.1647 -30.1647 -26.3606 -26.3478 -26.3470 -26.3431 -26.3330 -26.3320 -26.3301 -26.3229 -26.2841 -26.2772 -26.2640 -26.2596 -26.2379 -26.2355 -26.2334 -26.2327 -3.6381 -3.6365 -3.6352 -3.6321 -3.6135 -3.6129 -3.6077 -3.6057 -3.5977 -3.5938 -3.5801 -3.5797 -3.5750 -3.5726 -3.5700 -3.5660 -2.6598 -2.6550 -2.6351 -2.6243 -2.6175 -2.6083 -2.6071 -2.6022 -2.5945 -2.5917 -2.5722 -2.5674 -2.5490 -2.5441 -2.5331 -2.5322 -2.5225 -2.5147 -2.5129 -2.5036 -2.4986 -2.4906 -2.4896 -2.4702 6.9691 6.9692 9.8992 9.8997 10.9514 10.9568 11.4374 11.4418 13.3707 13.3738 13.9054 13.9484 14.0317 14.0480 14.2763 14.3275 14.3486 14.3572 15.1134 15.1163 15.2659 15.3439 15.3740 15.3844 15.4197 15.4425 15.4768 15.4927 15.6116 15.6630 15.6851 15.7394 16.2106 16.2627 16.2919 16.4136 16.5292 16.5857 17.1698 17.2134 17.2435 17.2439 17.3291 17.3620 17.5081 17.5558 17.6979 17.7324 18.1832 18.2418 18.2753 18.3290 19.3146 19.3518 19.9182 19.9202 20.1969 20.2378 20.7734 20.8077 20.8651 20.9096 21.8737 22.0090 22.5277 22.6109 22.6357 22.6652 22.7868 22.8045 23.6825 23.8444 24.4495 24.4664 25.1370 25.1761 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 ( 6311 PWs) bands (ev): -59.5570 -59.5570 -59.5548 -59.5548 -59.5502 -59.5502 -59.5498 -59.5498 -30.1982 -30.1968 -30.1968 -30.1955 -30.1796 -30.1791 -30.1710 -30.1709 -26.3609 -26.3560 -26.3420 -26.3380 -26.3368 -26.3316 -26.3274 -26.3237 -26.2860 -26.2804 -26.2515 -26.2473 -26.2424 -26.2403 -26.2398 -26.2381 -3.6332 -3.6324 -3.6314 -3.6276 -3.6219 -3.6181 -3.6131 -3.6127 -3.5918 -3.5874 -3.5863 -3.5807 -3.5751 -3.5726 -3.5704 -3.5685 -2.6507 -2.6488 -2.6413 -2.6277 -2.6225 -2.6164 -2.6025 -2.5936 -2.5888 -2.5826 -2.5777 -2.5647 -2.5626 -2.5508 -2.5500 -2.5416 -2.5375 -2.5250 -2.5069 -2.4996 -2.4889 -2.4881 -2.4731 -2.4631 7.6762 7.6764 8.7376 8.7380 11.3054 11.3194 11.6438 11.6668 13.1180 13.1544 13.5337 13.5344 14.0726 14.1016 14.4009 14.4104 14.7528 14.7717 14.8660 14.9062 15.2801 15.2810 15.3458 15.3809 15.5447 15.6050 15.6277 15.6619 15.7829 15.7845 15.9290 16.0026 16.2313 16.2602 16.2678 16.3707 16.5161 16.5298 16.6460 16.6677 17.0752 17.1258 17.1480 17.2101 17.5220 17.5529 17.6542 17.7343 17.8909 18.0040 18.0971 18.2142 19.6045 19.6154 19.7905 19.8308 19.8672 19.8958 20.0152 20.1085 21.9311 21.9806 22.1336 22.3153 22.7430 22.8981 22.9889 23.0121 23.4751 23.4794 23.5515 23.5891 23.7450 23.7822 24.8286 24.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2000 ( 6292 PWs) bands (ev): -59.5581 -59.5581 -59.5530 -59.5530 -59.5508 -59.5508 -59.5498 -59.5498 -30.1981 -30.1973 -30.1937 -30.1936 -30.1862 -30.1851 -30.1669 -30.1668 -26.3612 -26.3495 -26.3465 -26.3439 -26.3321 -26.3302 -26.3290 -26.3230 -26.2845 -26.2804 -26.2586 -26.2560 -26.2411 -26.2406 -26.2333 -26.2317 -3.6388 -3.6375 -3.6306 -3.6297 -3.6204 -3.6135 -3.6103 -3.5990 -3.5976 -3.5930 -3.5853 -3.5810 -3.5764 -3.5727 -3.5679 -3.5657 -2.6577 -2.6492 -2.6340 -2.6283 -2.6198 -2.6149 -2.6017 -2.5971 -2.5946 -2.5847 -2.5808 -2.5654 -2.5534 -2.5503 -2.5429 -2.5323 -2.5263 -2.5187 -2.5101 -2.5028 -2.4970 -2.4908 -2.4813 -2.4664 7.2104 7.2105 9.8056 9.8060 10.5884 10.5930 11.6510 11.6602 13.2855 13.3160 13.5204 13.5567 14.0141 14.0277 14.2692 14.3023 14.5726 14.6226 15.1883 15.2056 15.2535 15.2603 15.3850 15.4128 15.4337 15.4366 15.5900 15.6489 15.6800 15.7346 15.7890 15.8345 16.1066 16.1508 16.2489 16.3228 16.6544 16.7491 17.0135 17.0795 17.1750 17.2301 17.2531 17.3576 17.4011 17.4700 17.5994 17.6298 18.1391 18.2050 18.3921 18.4192 19.1630 19.3005 19.8212 19.8995 20.3335 20.3640 20.7511 20.8184 21.0156 21.0416 21.4424 21.4657 22.2481 22.3699 22.6753 22.7204 23.3378 23.5123 23.6628 23.7440 24.2030 24.2800 24.7234 24.8083 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 0.9796 0.8677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 6280 PWs) bands (ev): -59.5566 -59.5566 -59.5546 -59.5546 -59.5505 -59.5505 -59.5500 -59.5500 -30.1974 -30.1966 -30.1951 -30.1946 -30.1800 -30.1795 -30.1726 -30.1725 -26.3601 -26.3555 -26.3456 -26.3422 -26.3328 -26.3291 -26.3257 -26.3234 -26.2846 -26.2807 -26.2549 -26.2529 -26.2433 -26.2412 -26.2362 -26.2344 -3.6364 -3.6347 -3.6306 -3.6271 -3.6220 -3.6185 -3.6102 -3.6053 -3.5923 -3.5901 -3.5863 -3.5831 -3.5790 -3.5751 -3.5665 -3.5661 -2.6475 -2.6423 -2.6339 -2.6298 -2.6242 -2.6179 -2.6085 -2.5952 -2.5897 -2.5844 -2.5818 -2.5743 -2.5567 -2.5522 -2.5439 -2.5371 -2.5337 -2.5212 -2.5151 -2.5071 -2.4908 -2.4851 -2.4721 -2.4621 7.9037 7.9039 8.9208 8.9211 10.8443 10.8515 11.4396 11.4533 13.2164 13.2527 13.4101 13.4308 14.1034 14.1204 14.2550 14.2939 14.7670 14.8390 14.8970 14.9329 15.2747 15.2848 15.3206 15.3381 15.5369 15.5945 15.6262 15.6915 15.9874 16.0570 16.0832 16.1104 16.1623 16.2258 16.2692 16.3412 16.4721 16.5277 16.7097 16.7794 17.0052 17.0371 17.0824 17.1172 17.5049 17.5614 17.6331 17.6612 17.8101 17.8980 17.9357 18.0064 19.4073 19.4865 19.6623 19.7155 20.3843 20.3926 20.8124 20.8304 21.1448 21.2361 21.5777 21.6625 22.3113 22.4277 22.5351 22.6397 22.9330 22.9819 24.5509 24.6582 24.9410 25.0820 25.3501 25.4660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 6276 PWs) bands (ev): -59.5556 -59.5556 -59.5548 -59.5548 -59.5508 -59.5508 -59.5505 -59.5505 -30.1953 -30.1949 -30.1936 -30.1936 -30.1796 -30.1792 -30.1763 -30.1761 -26.3573 -26.3537 -26.3509 -26.3476 -26.3281 -26.3259 -26.3243 -26.3236 -26.2800 -26.2780 -26.2644 -26.2637 -26.2392 -26.2378 -26.2347 -26.2341 -3.6374 -3.6371 -3.6342 -3.6313 -3.6157 -3.6115 -3.6070 -3.5989 -3.5958 -3.5945 -3.5923 -3.5848 -3.5765 -3.5736 -3.5689 -3.5674 -2.6400 -2.6359 -2.6309 -2.6258 -2.6175 -2.6167 -2.6096 -2.6026 -2.5970 -2.5955 -2.5850 -2.5789 -2.5583 -2.5562 -2.5488 -2.5453 -2.5278 -2.5181 -2.5062 -2.4968 -2.4927 -2.4854 -2.4767 -2.4667 8.5357 8.5363 9.1828 9.1832 10.1575 10.1591 10.6857 10.6887 13.6332 13.6531 13.7440 13.7531 14.0043 14.0098 14.2843 14.3144 14.6492 14.6543 14.8500 14.8707 14.9929 15.0241 15.0616 15.1094 15.6422 15.7170 15.7993 15.8417 15.9028 15.9505 16.0782 16.0995 16.2527 16.2936 16.4008 16.4216 16.5737 16.6211 16.7160 16.7606 16.7911 16.8319 16.9070 16.9319 17.2879 17.3452 17.3881 17.4654 18.1131 18.1898 18.4373 18.4533 18.9889 19.0325 19.4784 19.4870 20.3736 20.3914 20.6819 20.7448 21.1274 21.1442 21.2912 21.3510 22.5813 22.5965 23.1846 23.2376 23.9998 24.0099 24.1494 24.2026 25.6851 25.7170 25.8118 25.9518 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 0.6333 0.3474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.2000 ( 6289 PWs) bands (ev): -59.5576 -59.5576 -59.5533 -59.5533 -59.5511 -59.5510 -59.5498 -59.5498 -30.1978 -30.1972 -30.1931 -30.1925 -30.1855 -30.1842 -30.1689 -30.1688 -26.3617 -26.3524 -26.3465 -26.3412 -26.3337 -26.3277 -26.3274 -26.3235 -26.2846 -26.2809 -26.2561 -26.2528 -26.2478 -26.2403 -26.2359 -26.2295 -3.6406 -3.6346 -3.6324 -3.6254 -3.6228 -3.6193 -3.6028 -3.5994 -3.5987 -3.5922 -3.5878 -3.5844 -3.5794 -3.5696 -3.5676 -3.5649 -2.6545 -2.6447 -2.6394 -2.6286 -2.6150 -2.6126 -2.6038 -2.6003 -2.5957 -2.5878 -2.5795 -2.5676 -2.5604 -2.5448 -2.5418 -2.5365 -2.5254 -2.5192 -2.5150 -2.4969 -2.4968 -2.4941 -2.4836 -2.4618 7.4476 7.4476 9.8038 9.8040 10.4446 10.4503 11.5639 11.5712 12.9132 12.9347 13.6324 13.6697 13.9041 13.9217 14.2760 14.3025 14.7130 14.7444 15.1158 15.1293 15.3457 15.3469 15.3589 15.3966 15.5308 15.5810 15.5852 15.6166 15.7751 15.7840 15.8538 16.0083 16.0540 16.0811 16.3172 16.3716 16.5408 16.6314 16.9819 16.9913 17.1031 17.1139 17.2174 17.2312 17.3278 17.3295 17.6244 17.6329 18.1933 18.2679 18.3138 18.3362 18.9900 19.1502 19.6648 19.7699 20.0902 20.1877 21.1219 21.2226 21.2515 21.2822 21.6287 21.7099 22.0508 22.1608 22.7723 22.7746 23.3268 23.5381 23.6759 23.9062 24.6058 24.6182 25.4101 25.4499 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.4000 ( 6274 PWs) bands (ev): 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17.7665 18.0206 18.0963 19.2979 19.3363 19.7735 19.8211 20.1466 20.2310 20.5508 20.5763 21.6031 21.6579 21.8946 21.9447 22.7156 22.7709 23.3119 23.3410 23.6214 23.7137 23.9708 24.0104 24.3786 24.4526 25.7217 25.8268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.4000 ( 6280 PWs) bands (ev): -59.5552 -59.5552 -59.5544 -59.5544 -59.5512 -59.5512 -59.5508 -59.5508 -30.1941 -30.1937 -30.1924 -30.1920 -30.1810 -30.1803 -30.1779 -30.1775 -26.3616 -26.3602 -26.3435 -26.3414 -26.3297 -26.3268 -26.3240 -26.3237 -26.2793 -26.2760 -26.2636 -26.2606 -26.2467 -26.2452 -26.2313 -26.2299 -3.6399 -3.6380 -3.6312 -3.6285 -3.6180 -3.6131 -3.6070 -3.6006 -3.5955 -3.5928 -3.5914 -3.5885 -3.5802 -3.5753 -3.5645 -3.5636 -2.6406 -2.6394 -2.6357 -2.6306 -2.6242 -2.6157 -2.6095 -2.6007 -2.5949 -2.5893 -2.5813 -2.5739 -2.5614 -2.5512 -2.5448 -2.5394 -2.5236 -2.5189 -2.5080 -2.5021 -2.4953 -2.4901 -2.4812 -2.4704 8.7375 8.7381 9.3495 9.3502 10.2427 10.2457 10.7226 10.7256 12.8463 12.8579 13.2121 13.2402 14.0199 14.0571 14.3545 14.3751 14.7649 14.7736 14.9569 14.9886 15.0838 15.0936 15.2122 15.2194 15.6433 15.7084 15.7454 15.7990 15.8313 15.8720 15.9404 15.9614 16.2717 16.2964 16.3991 16.4676 16.5926 16.6669 16.7128 16.7402 16.7703 16.8087 16.8875 16.9574 17.2677 17.2866 17.3412 17.3945 17.9120 17.9653 18.1431 18.1626 18.8073 18.8336 19.1535 19.1847 20.6008 20.6238 20.8567 20.9119 22.1909 22.2760 22.6124 22.6641 23.0768 23.1426 23.3755 23.4385 24.1130 24.1554 24.4006 24.4395 25.0555 25.2225 25.6378 25.7222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4000 ( 6254 PWs) bands (ev): -59.5542 -59.5542 -59.5538 -59.5538 -59.5519 -59.5519 -59.5516 -59.5516 -30.1911 -30.1907 -30.1898 -30.1891 -30.1835 -30.1825 -30.1815 -30.1809 -26.3652 -26.3647 -26.3369 -26.3329 -26.3328 -26.3270 -26.3261 -26.3248 -26.2743 -26.2704 -26.2636 -26.2573 -26.2563 -26.2543 -26.2289 -26.2284 -3.6404 -3.6397 -3.6257 -3.6222 -3.6214 -3.6140 -3.6123 -3.6067 -3.5930 -3.5907 -3.5895 -3.5862 -3.5856 -3.5796 -3.5604 -3.5602 -2.6403 -2.6395 -2.6365 -2.6363 -2.6252 -2.6251 -2.6245 -2.6134 -2.5774 -2.5758 -2.5638 -2.5635 -2.5605 -2.5525 -2.5436 -2.5396 -2.5180 -2.5151 -2.5059 -2.5040 -2.5019 -2.4972 -2.4907 -2.4816 9.2780 9.2783 9.6936 9.6938 10.2054 10.2101 10.5330 10.5353 12.5248 12.5359 12.7942 12.8305 13.5512 13.5946 13.8211 13.8345 14.9224 14.9355 15.0874 15.1112 15.1173 15.1466 15.3320 15.3582 15.3658 15.4074 15.5926 15.6139 15.6271 15.6520 15.6738 15.6761 16.5205 16.5317 16.6420 16.7054 16.7625 16.7967 16.8262 16.8481 16.9408 16.9548 16.9824 17.1089 17.1157 17.1374 17.2057 17.2387 17.8395 17.8949 17.9415 17.9841 18.4099 18.4381 18.5858 18.6261 21.4917 21.5678 21.8505 22.0377 22.6878 22.9958 23.6960 23.7699 23.7947 23.8458 23.9858 24.0172 24.3366 24.6056 24.6442 24.7967 24.8871 24.9038 25.7192 25.8021 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 0.9285 0.6200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2000 ( 6280 PWs) bands (ev): -59.5566 -59.5566 -59.5546 -59.5546 -59.5505 -59.5505 -59.5500 -59.5500 -30.1973 -30.1967 -30.1949 -30.1946 -30.1801 -30.1794 -30.1726 -30.1724 -26.3600 -26.3554 -26.3458 -26.3423 -26.3325 -26.3284 -26.3262 -26.3235 -26.2847 -26.2806 -26.2551 -26.2522 -26.2437 -26.2418 -26.2355 -26.2345 -3.6371 -3.6357 -3.6291 -3.6255 -3.6232 -3.6190 -3.6095 -3.6054 -3.5948 -3.5906 -3.5858 -3.5799 -3.5758 -3.5754 -3.5698 -3.5666 -2.6490 -2.6445 -2.6348 -2.6281 -2.6171 -2.6154 -2.6120 -2.5980 -2.5895 -2.5860 -2.5774 -2.5728 -2.5588 -2.5543 -2.5486 -2.5440 -2.5265 -2.5192 -2.5140 -2.5039 -2.4935 -2.4832 -2.4717 -2.4642 7.9031 7.9036 8.9194 8.9204 10.8434 10.8463 11.4378 11.4441 13.2235 13.2699 13.4151 13.4576 14.2141 14.2229 14.4607 14.4978 14.5567 14.5771 14.9008 14.9405 15.2253 15.2733 15.3381 15.4041 15.4902 15.5178 15.5925 15.6254 15.7800 15.8269 15.9344 15.9627 16.2245 16.2442 16.3235 16.3782 16.5624 16.6470 16.7421 16.8214 16.9875 17.0064 17.0391 17.0498 17.4799 17.5808 17.6953 17.7583 17.8164 17.9111 18.1061 18.2021 19.3815 19.4285 19.9681 19.9736 20.1628 20.2446 20.7074 20.8053 21.4007 21.4323 21.5841 21.6896 22.2577 22.2711 22.3924 22.4465 22.8938 22.9216 24.5356 24.6134 25.0417 25.0760 25.1434 25.2543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.4448 ev ! total energy = -1557.80761634 Ry Harris-Foulkes estimate = -1557.80761634 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -395.49134087 Ry hartree contribution = 295.73332876 Ry xc contribution = -312.18758247 Ry ewald contribution = -1145.86178136 Ry smearing contrib. (-TS) = -0.00024040 Ry convergence has been achieved in 8 iterations Writing output data file SnRh.save init_run : 5.12s CPU 2.76s WALL ( 1 calls) electrons : 90.35s CPU 59.07s WALL ( 1 calls) Called by init_run: wfcinit : 4.08s CPU 2.16s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 72.14s CPU 49.28s WALL ( 8 calls) sum_band : 14.39s CPU 7.81s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.14s CPU 0.07s WALL ( 9 calls) newd : 3.77s CPU 1.94s WALL ( 9 calls) mix_rho : 0.12s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 187 calls) cegterg : 70.69s CPU 48.52s WALL ( 88 calls) Called by sum_band: sum_band:bec : 2.84s CPU 1.43s WALL ( 88 calls) addusdens : 0.66s CPU 0.44s WALL ( 8 calls) Called by *egterg: h_psi : 47.61s CPU 29.72s WALL ( 354 calls) s_psi : 5.09s CPU 3.20s WALL ( 354 calls) g_psi : 0.03s CPU 0.02s WALL ( 255 calls) cdiaghg : 15.50s CPU 13.14s WALL ( 343 calls) cegterg:over : 2.16s CPU 1.83s WALL ( 255 calls) cegterg:upda : 1.54s CPU 1.03s WALL ( 255 calls) cegterg:last : 0.40s CPU 0.39s WALL ( 88 calls) cdiaghg:chol : 0.84s CPU 0.64s WALL ( 343 calls) cdiaghg:inve : 0.48s CPU 0.47s WALL ( 343 calls) cdiaghg:para : 1.10s CPU 0.96s WALL ( 686 calls) Called by h_psi: h_psi:vloc : 39.15s CPU 24.52s WALL ( 354 calls) h_psi:vnl : 8.38s CPU 5.16s WALL ( 354 calls) add_vuspsi : 5.22s CPU 3.10s WALL ( 354 calls) General routines calbec : 4.70s CPU 2.85s WALL ( 442 calls) fft : 0.44s CPU 0.23s WALL ( 263 calls) ffts : 0.07s CPU 0.04s WALL ( 68 calls) fftw : 46.68s CPU 28.56s WALL ( 168940 calls) interpolate : 0.16s CPU 0.08s WALL ( 68 calls) Parallel routines fft_scatter : 31.08s CPU 19.22s WALL ( 169271 calls) PWSCF : 1m40.84s CPU 1m 7.88s WALL This run was terminated on: 6:52: 8 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=