Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:32:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 178 178 48 7996 7996 1110 Max 179 179 49 7999 7999 1112 Sum 6417 6417 1733 287883 287883 40007 bravais-lattice index = 14 lattice parameter (alat) = 15.8775 a.u. unit-cell volume = 2978.8614 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.877478 celldm(2)= 1.000000 celldm(3)= 0.744228 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 0.744228 ) 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 1.343675 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3359188), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6718375), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3359188), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6718375), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3359188), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6718375), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 287883 G-vectors FFT dimensions: ( 96, 96, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.88 Mb ( 2006, 192) NL pseudopotentials 9.12 Mb ( 1003, 596) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 7998) G-vector shells 0.03 Mb ( 3689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.51 Mb ( 2006, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 3.49 Mb ( 596, 2, 192) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.76947, renormalised to 160.00000 Starting wfc are 188 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 9.7 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 38.9 secs total energy = -942.82830571 Ry Harris-Foulkes estimate = -945.22507037 Ry estimated scf accuracy < 3.08060809 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 5.2 total cpu time spent up to now is 72.3 secs total energy = -943.31925900 Ry Harris-Foulkes estimate = -944.99559145 Ry estimated scf accuracy < 3.45425653 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 3.0 total cpu time spent up to now is 97.4 secs total energy = -944.11650471 Ry Harris-Foulkes estimate = -944.20125329 Ry estimated scf accuracy < 0.18348771 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 5.4 total cpu time spent up to now is 122.4 secs total energy = -944.15495038 Ry Harris-Foulkes estimate = -944.16091174 Ry estimated scf accuracy < 0.01665451 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 7.8 total cpu time spent up to now is 157.6 secs total energy = -944.15822286 Ry Harris-Foulkes estimate = -944.15824057 Ry estimated scf accuracy < 0.00047419 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 5.8 total cpu time spent up to now is 192.6 secs total energy = -944.15836991 Ry Harris-Foulkes estimate = -944.15840559 Ry estimated scf accuracy < 0.00008438 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 217.6 secs total energy = -944.15839196 Ry Harris-Foulkes estimate = -944.15839212 Ry estimated scf accuracy < 0.00000223 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 252.5 secs total energy = -944.15839363 Ry Harris-Foulkes estimate = -944.15839366 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 2.2 total cpu time spent up to now is 278.9 secs total energy = -944.15839374 Ry Harris-Foulkes estimate = -944.15839378 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 2.0 total cpu time spent up to now is 302.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 36013 PWs) bands (ev): -19.7586 -19.7586 -19.7200 -19.7200 -18.6605 -18.6605 -18.6595 -18.6595 -18.6474 -18.6474 -18.6452 -18.6452 -18.5737 -18.5737 -18.5691 -18.5691 -18.1056 -18.1056 -18.0682 -18.0682 -18.0682 -18.0682 -18.0653 -18.0653 -15.5867 -15.5867 -15.5450 -15.5450 -14.3375 -14.3375 -14.3275 -14.3275 -14.0209 -14.0209 -14.0209 -14.0209 -14.0061 -14.0061 -13.9788 -13.9788 -4.7836 -4.7836 -4.7734 -4.7734 -3.3349 -3.3349 -3.2998 -3.2998 -3.2016 -3.2016 -2.9701 -2.9701 -2.9697 -2.9697 -2.7996 -2.7996 -2.4981 -2.4981 -2.3979 -2.3979 -2.2424 -2.2424 -2.0951 -2.0951 -1.9843 -1.9843 -1.9732 -1.9732 -1.9572 -1.9572 -1.8781 -1.8781 -1.8766 -1.8766 -1.6785 -1.6785 -1.6333 -1.6333 -1.5543 -1.5543 -1.4251 -1.4251 -1.3232 -1.3232 -1.2852 -1.2852 -1.0832 -1.0832 -1.0659 -1.0659 -0.8706 -0.8706 -0.3609 -0.3609 -0.3358 -0.3358 -0.3270 -0.3270 -0.1862 -0.1862 -0.0409 -0.0409 -0.0235 -0.0235 0.4778 0.4778 0.4960 0.4960 0.5786 0.5786 0.5948 0.5948 0.7747 0.7747 0.8312 0.8312 0.8338 0.8338 0.8401 0.8401 0.8678 0.8678 0.8899 0.8899 0.9803 0.9803 0.9986 0.9986 1.0294 1.0294 1.1082 1.1082 1.2147 1.2147 1.2758 1.2758 1.3788 1.3788 1.4510 1.4510 1.4725 1.4725 1.5368 1.5368 1.5837 1.5837 1.6007 1.6007 2.6844 2.6844 2.7258 2.7258 3.0983 3.0983 3.1349 3.1349 3.2200 3.2200 3.2279 3.2279 8.4415 8.4415 9.7507 9.7507 9.8816 9.8816 9.8911 9.8911 10.3293 10.3293 10.5973 10.5973 10.6578 10.6578 10.9376 10.9376 10.9487 10.9487 11.0166 11.0166 11.2799 11.2799 11.3144 11.3144 11.3442 11.3442 11.4807 11.4807 11.5256 11.5256 11.6519 11.6519 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 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0.0000 0.0000 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 0.3359 ( 35990 PWs) bands (ev): -19.7532 -19.7532 -19.7167 -19.7167 -18.6701 -18.6701 -18.6642 -18.6642 -18.6469 -18.6469 -18.6439 -18.6439 -18.5698 -18.5698 -18.5654 -18.5654 -18.1031 -18.1031 -18.0740 -18.0740 -18.0740 -18.0740 -18.0631 -18.0631 -15.5777 -15.5777 -15.5361 -15.5361 -14.3512 -14.3512 -14.3409 -14.3409 -14.0240 -14.0240 -14.0240 -14.0240 -14.0045 -14.0045 -13.9826 -13.9826 -4.7930 -4.7930 -4.7235 -4.7235 -3.2777 -3.2777 -3.2223 -3.2223 -3.1946 -3.1946 -3.0309 -3.0309 -2.9937 -2.9937 -2.7440 -2.7440 -2.3264 -2.3264 -2.2904 -2.2904 -2.2255 -2.2255 -2.1298 -2.1298 -2.1004 -2.1004 -2.0248 -2.0248 -1.8637 -1.8637 -1.8081 -1.8081 -1.6676 -1.6676 -1.6621 -1.6621 -1.6082 -1.6082 -1.3949 -1.3949 -1.3695 -1.3695 -1.2964 -1.2964 -1.2887 -1.2887 -1.2423 -1.2423 -1.1943 -1.1943 -1.1386 -1.1386 -0.3826 -0.3826 -0.3670 -0.3670 -0.2207 -0.2207 -0.1479 -0.1479 -0.0331 -0.0331 -0.0287 -0.0287 0.3603 0.3603 0.3967 0.3967 0.3996 0.3996 0.4519 0.4519 0.7633 0.7633 0.8322 0.8322 0.8980 0.8980 0.8988 0.8988 0.9584 0.9584 0.9660 0.9660 0.9858 0.9858 1.0284 1.0284 1.0371 1.0371 1.0507 1.0507 1.1067 1.1067 1.1602 1.1602 1.3898 1.3898 1.4221 1.4221 1.4469 1.4469 1.5193 1.5193 1.5674 1.5674 1.5888 1.5888 2.6730 2.6730 2.7138 2.7138 2.8791 2.8791 2.9276 2.9276 3.2159 3.2159 3.2226 3.2226 8.8439 8.8439 9.6171 9.6171 10.2750 10.2750 10.2891 10.2891 10.5745 10.5745 10.7149 10.7149 10.7197 10.7197 10.7272 10.7272 10.7395 10.7395 10.7916 10.7916 10.9708 10.9708 11.3543 11.3543 11.3808 11.3808 11.5760 11.5760 11.8326 11.8326 12.0168 12.0169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6718 ( 36034 PWs) bands (ev): -19.7477 -19.7477 -19.7134 -19.7134 -18.6800 -18.6800 -18.6696 -18.6696 -18.6458 -18.6458 -18.6425 -18.6425 -18.5656 -18.5656 -18.5614 -18.5614 -18.1006 -18.1006 -18.0799 -18.0799 -18.0799 -18.0799 -18.0609 -18.0609 -15.5684 -15.5684 -15.5269 -15.5269 -14.3651 -14.3651 -14.3546 -14.3546 -14.0272 -14.0272 -14.0272 -14.0272 -14.0028 -14.0028 -13.9864 -13.9864 -4.8102 -4.8102 -4.6578 -4.6578 -3.2353 -3.2353 -3.1787 -3.1787 -3.1242 -3.1242 -3.0955 -3.0955 -3.0119 -3.0119 -2.6900 -2.6900 -2.3057 -2.3057 -2.2280 -2.2280 -2.1937 -2.1937 -2.0581 -2.0581 -2.0138 -2.0138 -1.8874 -1.8874 -1.8580 -1.8580 -1.7507 -1.7507 -1.7342 -1.7342 -1.6453 -1.6453 -1.6349 -1.6349 -1.4840 -1.4840 -1.3383 -1.3383 -1.3369 -1.3369 -1.3223 -1.3223 -1.2567 -1.2567 -0.9992 -0.9992 -0.9269 -0.9269 -0.4651 -0.4651 -0.3999 -0.3999 -0.3829 -0.3829 -0.3784 -0.3784 -0.3118 -0.3118 -0.0746 -0.0746 0.3323 0.3323 0.4316 0.4316 0.5236 0.5236 0.5426 0.5426 0.7096 0.7096 0.7591 0.7591 0.8254 0.8254 0.8464 0.8464 0.9410 0.9410 0.9757 0.9757 1.0013 1.0013 1.0278 1.0278 1.0581 1.0581 1.0866 1.0866 1.1007 1.1007 1.1108 1.1108 1.3832 1.3832 1.4002 1.4002 1.4126 1.4126 1.4962 1.4962 1.5553 1.5553 1.5805 1.5805 2.6381 2.6381 2.6833 2.6833 2.7014 2.7014 2.7248 2.7248 3.2124 3.2124 3.2175 3.2175 9.4085 9.4085 9.4892 9.4892 10.3078 10.3078 10.5635 10.5635 10.5687 10.5687 10.5875 10.5875 10.7972 10.7972 11.0237 11.0237 11.2772 11.2772 11.3256 11.3256 11.3699 11.3699 11.4005 11.4005 11.4103 11.4103 11.5666 11.5666 11.5841 11.5841 11.6182 11.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 36011 PWs) bands (ev): -19.7490 -19.7490 -19.7297 -19.7297 -18.6598 -18.6598 -18.6590 -18.6590 -18.6427 -18.6427 -18.6409 -18.6409 -18.5790 -18.5790 -18.5763 -18.5763 -18.0945 -18.0945 -18.0745 -18.0745 -18.0682 -18.0682 -18.0682 -18.0682 -15.5764 -15.5764 -15.5555 -15.5555 -14.3345 -14.3345 -14.3295 -14.3295 -14.0173 -14.0173 -14.0122 -14.0122 -14.0080 -14.0080 -13.9892 -13.9892 -4.7821 -4.7821 -4.7776 -4.7776 -3.3216 -3.3216 -3.2836 -3.2836 -3.2142 -3.2142 -3.0763 -3.0763 -2.8754 -2.8754 -2.7928 -2.7928 -2.4560 -2.4560 -2.3939 -2.3939 -2.2305 -2.2305 -2.1631 -2.1631 -2.0209 -2.0209 -2.0070 -2.0070 -1.9467 -1.9467 -1.8897 -1.8897 -1.7621 -1.7621 -1.6878 -1.6878 -1.5722 -1.5722 -1.5287 -1.5287 -1.4000 -1.4000 -1.3261 -1.3261 -1.3022 -1.3022 -1.2178 -1.2178 -1.1623 -1.1623 -1.0848 -1.0848 -0.2440 -0.2440 -0.2171 -0.2171 -0.1783 -0.1783 -0.0543 -0.0543 0.0901 0.0901 0.1386 0.1386 0.3745 0.3745 0.3946 0.3946 0.4350 0.4350 0.4682 0.4682 0.7935 0.7935 0.8172 0.8172 0.8263 0.8263 0.8366 0.8366 0.8528 0.8528 0.9069 0.9069 0.9624 0.9624 0.9917 0.9917 1.0326 1.0326 1.1032 1.1032 1.1363 1.1363 1.2315 1.2315 1.4413 1.4413 1.4693 1.4693 1.4899 1.4899 1.5275 1.5275 1.5735 1.5735 1.5843 1.5843 2.8215 2.8215 2.8543 2.8543 3.0841 3.0841 3.1050 3.1050 3.1096 3.1096 3.1284 3.1284 8.8536 8.8536 9.5663 9.5663 10.0739 10.0739 10.1156 10.1156 10.4068 10.4068 10.5719 10.5719 10.6226 10.6226 10.6520 10.6520 10.7819 10.7819 10.9636 10.9636 10.9880 10.9880 11.0181 11.0181 11.2838 11.2838 11.5473 11.5473 11.5718 11.5718 11.7672 11.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3359 ( 36001 PWs) bands (ev): -19.7441 -19.7441 -19.7258 -19.7258 -18.6685 -18.6685 -18.6654 -18.6654 -18.6421 -18.6421 -18.6401 -18.6401 -18.5744 -18.5744 -18.5719 -18.5719 -18.0921 -18.0921 -18.0740 -18.0740 -18.0740 -18.0740 -18.0722 -18.0722 -15.5674 -15.5674 -15.5466 -15.5466 -14.3481 -14.3481 -14.3430 -14.3430 -14.0191 -14.0191 -14.0139 -14.0139 -14.0091 -14.0091 -13.9930 -13.9930 -4.7803 -4.7803 -4.7453 -4.7453 -3.2654 -3.2654 -3.2281 -3.2281 -3.1661 -3.1661 -3.0630 -3.0630 -2.9237 -2.9237 -2.7973 -2.7973 -2.3064 -2.3064 -2.2410 -2.2410 -2.2172 -2.2172 -2.1356 -2.1356 -2.0563 -2.0563 -1.9855 -1.9855 -1.8835 -1.8835 -1.8378 -1.8378 -1.7798 -1.7798 -1.7102 -1.7102 -1.5993 -1.5993 -1.4921 -1.4921 -1.4695 -1.4695 -1.3851 -1.3851 -1.2696 -1.2696 -1.2404 -1.2404 -1.0812 -1.0812 -1.0316 -1.0316 -0.2791 -0.2791 -0.2596 -0.2596 -0.1957 -0.1957 -0.1782 -0.1782 -0.0660 -0.0660 -0.0314 -0.0314 0.3590 0.3590 0.4314 0.4314 0.4516 0.4516 0.4571 0.4571 0.7897 0.7897 0.8298 0.8298 0.8449 0.8449 0.8616 0.8616 0.8755 0.8755 0.8861 0.8861 0.9503 0.9503 0.9803 0.9803 1.0287 1.0287 1.0531 1.0531 1.1168 1.1168 1.1552 1.1552 1.4439 1.4439 1.4543 1.4543 1.4787 1.4787 1.5178 1.5178 1.5479 1.5479 1.5650 1.5650 2.8086 2.8086 2.8433 2.8433 2.8953 2.8953 2.9126 2.9126 3.0831 3.0831 3.1003 3.1003 9.1418 9.1418 9.5715 9.5715 10.2532 10.2532 10.3267 10.3267 10.4850 10.4850 10.5782 10.5782 10.7507 10.7507 10.8201 10.8201 10.9644 10.9644 11.0710 11.0710 11.1238 11.1238 11.4087 11.4087 11.5067 11.5067 11.6532 11.6532 11.6964 11.6964 11.7896 11.7897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6718 ( 36002 PWs) bands (ev): -19.7391 -19.7391 -19.7220 -19.7220 -18.6772 -18.6772 -18.6720 -18.6720 -18.6413 -18.6413 -18.6393 -18.6393 -18.5697 -18.5697 -18.5674 -18.5674 -18.0898 -18.0898 -18.0799 -18.0799 -18.0799 -18.0799 -18.0700 -18.0700 -15.5582 -15.5582 -15.5375 -15.5375 -14.3619 -14.3619 -14.3567 -14.3567 -14.0209 -14.0209 -14.0171 -14.0171 -14.0087 -14.0087 -13.9967 -13.9967 -4.7809 -4.7809 -4.7057 -4.7057 -3.2123 -3.2123 -3.1838 -3.1838 -3.0984 -3.0984 -3.0705 -3.0705 -2.9580 -2.9580 -2.7820 -2.7820 -2.2617 -2.2617 -2.2263 -2.2263 -2.1209 -2.1209 -2.0393 -2.0393 -2.0174 -2.0174 -1.9255 -1.9255 -1.8421 -1.8421 -1.8368 -1.8368 -1.7209 -1.7209 -1.6766 -1.6766 -1.5503 -1.5503 -1.5312 -1.5312 -1.4422 -1.4422 -1.3889 -1.3889 -1.3289 -1.3289 -1.2068 -1.2068 -1.1505 -1.1505 -1.0642 -1.0642 -0.3142 -0.3142 -0.3049 -0.3049 -0.2771 -0.2771 -0.2377 -0.2377 -0.1782 -0.1782 -0.0675 -0.0675 0.3265 0.3265 0.3624 0.3624 0.3824 0.3824 0.4257 0.4257 0.7296 0.7296 0.7937 0.7937 0.8555 0.8555 0.8800 0.8800 0.9036 0.9036 0.9351 0.9351 0.9481 0.9481 1.0254 1.0254 1.0416 1.0416 1.0613 1.0613 1.0806 1.0806 1.0842 1.0842 1.4337 1.4337 1.4490 1.4490 1.4657 1.4657 1.5008 1.5008 1.5285 1.5285 1.5530 1.5530 2.6696 2.6696 2.7055 2.7055 2.8079 2.8079 2.8346 2.8346 3.0765 3.0765 3.0939 3.0939 9.5042 9.5042 9.5671 9.5671 10.5102 10.5102 10.5805 10.5805 10.6267 10.6267 10.7186 10.7186 10.9399 10.9399 11.0651 11.0651 11.1056 11.1056 11.1476 11.1476 11.1696 11.1696 11.2066 11.2066 11.4084 11.4084 11.4613 11.4613 11.6642 11.6642 11.7250 11.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 35992 PWs) bands (ev): -19.7439 -19.7439 -19.7342 -19.7342 -18.6599 -18.6599 -18.6595 -18.6595 -18.6477 -18.6477 -18.6425 -18.6425 -18.5776 -18.5776 -18.5712 -18.5712 -18.0896 -18.0896 -18.0795 -18.0795 -18.0682 -18.0682 -18.0682 -18.0682 -15.5710 -15.5710 -15.5605 -15.5605 -14.3328 -14.3328 -14.3303 -14.3303 -14.0269 -14.0269 -14.0209 -14.0209 -13.9940 -13.9940 -13.9856 -13.9856 -4.7835 -4.7835 -4.7815 -4.7815 -3.3382 -3.3382 -3.3061 -3.3061 -3.1492 -3.1492 -3.0395 -3.0395 -2.9054 -2.9054 -2.8266 -2.8266 -2.4115 -2.4115 -2.3639 -2.3639 -2.2139 -2.2139 -2.1654 -2.1654 -2.0696 -2.0696 -2.0348 -2.0348 -1.9316 -1.9316 -1.8611 -1.8611 -1.8275 -1.8275 -1.7379 -1.7379 -1.5857 -1.5857 -1.4860 -1.4860 -1.4716 -1.4716 -1.3995 -1.3995 -1.3004 -1.3004 -1.1947 -1.1947 -1.1207 -1.1207 -1.0110 -1.0110 -0.1608 -0.1608 -0.1334 -0.1334 -0.0760 -0.0760 -0.0305 -0.0305 -0.0216 -0.0216 0.1167 0.1167 0.3923 0.3923 0.4198 0.4198 0.4464 0.4464 0.5523 0.5523 0.7440 0.7440 0.7983 0.7983 0.8112 0.8112 0.8182 0.8182 0.8238 0.8238 0.8366 0.8366 0.8795 0.8795 0.8979 0.8979 1.0581 1.0581 1.1037 1.1037 1.1543 1.1543 1.2099 1.2099 1.4567 1.4567 1.4692 1.4692 1.5023 1.5023 1.5329 1.5329 1.5815 1.5815 1.5963 1.5963 2.7291 2.7291 2.8590 2.8590 3.0814 3.0814 3.1132 3.1132 3.1220 3.1220 3.2118 3.2118 9.1526 9.1526 9.5528 9.5528 10.0656 10.0656 10.3006 10.3006 10.3465 10.3465 10.4963 10.4963 10.5524 10.5524 10.5806 10.5806 10.6450 10.6450 11.0084 11.0084 11.0812 11.0812 11.2068 11.2068 11.3216 11.3216 11.5006 11.5006 11.6014 11.6014 11.9591 11.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3359 ( 35989 PWs) bands (ev): -19.7393 -19.7393 -19.7301 -19.7301 -18.6677 -18.6677 -18.6662 -18.6662 -18.6469 -18.6469 -18.6418 -18.6418 -18.5731 -18.5731 -18.5674 -18.5674 -18.0872 -18.0872 -18.0772 -18.0772 -18.0740 -18.0740 -18.0740 -18.0740 -15.5621 -15.5621 -15.5517 -15.5517 -14.3464 -14.3464 -14.3438 -14.3438 -14.0280 -14.0280 -14.0212 -14.0212 -13.9974 -13.9974 -13.9889 -13.9889 -4.7764 -4.7764 -4.7589 -4.7589 -3.2742 -3.2742 -3.2555 -3.2555 -3.0941 -3.0941 -2.9860 -2.9860 -2.9662 -2.9662 -2.8508 -2.8508 -2.2748 -2.2748 -2.2091 -2.2091 -2.1654 -2.1654 -2.1512 -2.1512 -2.0642 -2.0642 -2.0277 -2.0277 -1.9134 -1.9134 -1.8351 -1.8351 -1.7690 -1.7690 -1.7425 -1.7425 -1.5856 -1.5856 -1.5160 -1.5160 -1.4211 -1.4211 -1.3847 -1.3847 -1.3377 -1.3377 -1.2494 -1.2494 -1.1870 -1.1870 -1.0704 -1.0704 -0.2003 -0.2003 -0.1661 -0.1661 -0.1260 -0.1260 -0.1020 -0.1020 -0.0329 -0.0329 0.0004 0.0004 0.3555 0.3555 0.4038 0.4038 0.4202 0.4202 0.4833 0.4833 0.7816 0.7816 0.8174 0.8174 0.8281 0.8281 0.8417 0.8417 0.8588 0.8588 0.8670 0.8670 0.9176 0.9176 0.9265 0.9265 0.9937 0.9937 1.0441 1.0441 1.0975 1.0975 1.1351 1.1351 1.4451 1.4451 1.4689 1.4689 1.4977 1.4977 1.5235 1.5235 1.5541 1.5541 1.5774 1.5774 2.7167 2.7167 2.8451 2.8451 2.8956 2.8956 2.9120 2.9120 3.0767 3.0767 3.2064 3.2064 9.3607 9.3607 9.5974 9.5974 10.3951 10.3951 10.4304 10.4304 10.4489 10.4489 10.5613 10.5613 10.7504 10.7504 10.8790 10.8790 10.9538 10.9538 10.9984 10.9984 11.1381 11.1381 11.3091 11.3091 11.4250 11.4250 11.5906 11.5906 11.6140 11.6140 11.7799 11.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6718 ( 36006 PWs) bands (ev): -19.7346 -19.7346 -19.7260 -19.7260 -18.6759 -18.6759 -18.6733 -18.6733 -18.6455 -18.6455 -18.6409 -18.6409 -18.5685 -18.5685 -18.5634 -18.5634 -18.0849 -18.0849 -18.0800 -18.0800 -18.0799 -18.0799 -18.0750 -18.0750 -15.5530 -15.5530 -15.5427 -15.5427 -14.3601 -14.3601 -14.3575 -14.3575 -14.0292 -14.0292 -14.0215 -14.0215 -14.0007 -14.0007 -13.9921 -13.9921 -4.7696 -4.7696 -4.7324 -4.7324 -3.1973 -3.1973 -3.1833 -3.1833 -3.0771 -3.0771 -3.0579 -3.0579 -2.9199 -2.9199 -2.8256 -2.8256 -2.2556 -2.2556 -2.2358 -2.2358 -2.0644 -2.0644 -1.9952 -1.9952 -1.9714 -1.9714 -1.9083 -1.9083 -1.8808 -1.8808 -1.8313 -1.8313 -1.7781 -1.7781 -1.7520 -1.7520 -1.5352 -1.5352 -1.4899 -1.4899 -1.4498 -1.4498 -1.3975 -1.3975 -1.3482 -1.3482 -1.2665 -1.2665 -1.2334 -1.2334 -1.1667 -1.1667 -0.3260 -0.3260 -0.2526 -0.2526 -0.2057 -0.2057 -0.1541 -0.1541 -0.1212 -0.1212 -0.1060 -0.1060 0.3854 0.3854 0.4024 0.4024 0.4541 0.4541 0.5480 0.5480 0.7088 0.7088 0.7398 0.7398 0.8178 0.8178 0.8446 0.8446 0.8701 0.8701 0.8953 0.8953 0.9573 0.9573 0.9847 0.9847 0.9979 0.9979 1.0316 1.0316 1.0443 1.0443 1.0647 1.0647 1.4271 1.4271 1.4661 1.4661 1.4939 1.4939 1.5100 1.5100 1.5315 1.5315 1.5600 1.5600 2.6693 2.6693 2.6935 2.6935 2.7158 2.7158 2.8422 2.8422 3.0698 3.0698 3.2013 3.2013 9.5935 9.5935 9.6379 9.6379 10.5742 10.5742 10.6618 10.6618 10.7480 10.7480 10.8000 10.8000 10.9230 10.9230 10.9922 10.9922 11.0915 11.0916 11.1354 11.1354 11.2275 11.2275 11.3071 11.3071 11.3952 11.3952 11.5685 11.5685 11.7885 11.7885 11.8017 11.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0867 ev ! total energy = -944.15839377 Ry Harris-Foulkes estimate = -944.15839377 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -485.89022320 Ry hartree contribution = 330.83980560 Ry xc contribution = -186.69689007 Ry ewald contribution = -602.41108610 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs3GeF7.save init_run : 12.33s CPU 8.51s WALL ( 1 calls) electrons : 395.08s CPU 292.59s WALL ( 1 calls) Called by init_run: wfcinit : 9.52s CPU 6.49s WALL ( 1 calls) potinit : 0.36s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 311.21s CPU 246.23s WALL ( 10 calls) sum_band : 69.98s CPU 36.17s WALL ( 10 calls) v_of_rho : 0.37s CPU 0.19s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.34s CPU 0.17s WALL ( 11 calls) newd : 14.17s CPU 10.57s WALL ( 11 calls) mix_rho : 0.39s CPU 0.22s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.53s CPU 1.34s WALL ( 189 calls) cegterg : 270.86s CPU 225.37s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.43s WALL ( 90 calls) addusdens : 1.30s CPU 0.95s WALL ( 10 calls) Called by *egterg: h_psi : 173.53s CPU 126.17s WALL ( 495 calls) s_psi : 16.06s CPU 16.03s WALL ( 495 calls) g_psi : 0.62s CPU 0.61s WALL ( 396 calls) cdiaghg : 38.08s CPU 38.68s WALL ( 486 calls) cegterg:over : 16.83s CPU 16.84s WALL ( 396 calls) cegterg:upda : 16.04s CPU 16.78s WALL ( 396 calls) cegterg:last : 5.18s CPU 5.20s WALL ( 90 calls) cdiaghg:chol : 2.54s CPU 2.60s WALL ( 486 calls) cdiaghg:inve : 1.92s CPU 1.92s WALL ( 486 calls) cdiaghg:para : 3.64s CPU 3.72s WALL ( 972 calls) Called by h_psi: h_psi:vloc : 130.02s CPU 82.69s WALL ( 495 calls) h_psi:vnl : 42.22s CPU 42.30s WALL ( 495 calls) add_vuspsi : 21.70s CPU 21.78s WALL ( 495 calls) General routines calbec : 41.75s CPU 31.36s WALL ( 585 calls) fft : 0.60s CPU 0.31s WALL ( 205 calls) fftw : 164.28s CPU 97.83s WALL ( 231732 calls) Parallel routines fft_scatter : 45.21s CPU 34.87s WALL ( 231937 calls) PWSCF : 6m56.89s CPU 5m13.47s WALL This run was terminated on: 19:37:24 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=