Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 6:48 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 36 processors 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 19 5 1419 860 133 Max 28 20 6 1430 878 144 Sum 981 717 213 51145 31367 5007 bravais-lattice index = 14 lattice parameter (alat) = 6.8219 a.u. unit-cell volume = 698.2829 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.821911 celldm(2)= 1.000000 celldm(3)= 2.199446 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 2.199446 ) 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 0.454660 ) 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 1.00) S 6.00 32.06500 S( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1515533), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1515533), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1515533), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1515533), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1515533), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1515533), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1515533), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1515533), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1515533), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1515533), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 51145 G-vectors FFT dimensions: ( 36, 36, 80) Smooth grid: 31367 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 230, 52) NL pseudopotentials 0.29 Mb ( 115, 164) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1423) G-vector shells 0.01 Mb ( 725) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 230, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.26 Mb ( 164, 2, 52) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 43.99491, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 1.6 total cpu time spent up to now is 6.4 secs total energy = -316.09580752 Ry Harris-Foulkes estimate = -316.31333011 Ry estimated scf accuracy < 0.30809622 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 4.7 total cpu time spent up to now is 9.1 secs total energy = -315.95287500 Ry Harris-Foulkes estimate = -316.49082691 Ry estimated scf accuracy < 1.55944350 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 3.7 total cpu time spent up to now is 11.3 secs total energy = -316.22252524 Ry Harris-Foulkes estimate = -316.27085277 Ry estimated scf accuracy < 0.15029938 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 2.3 total cpu time spent up to now is 13.0 secs total energy = -316.24418628 Ry Harris-Foulkes estimate = -316.24613643 Ry estimated scf accuracy < 0.00527712 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 6.0 total cpu time spent up to now is 15.7 secs total energy = -316.24561572 Ry Harris-Foulkes estimate = -316.24570724 Ry estimated scf accuracy < 0.00023871 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 4.5 total cpu time spent up to now is 18.2 secs total energy = -316.24565989 Ry Harris-Foulkes estimate = -316.24566652 Ry estimated scf accuracy < 0.00002814 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 3.0 total cpu time spent up to now is 20.0 secs total energy = -316.24566488 Ry Harris-Foulkes estimate = -316.24566487 Ry estimated scf accuracy < 0.00000025 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 4.5 total cpu time spent up to now is 22.5 secs total energy = -316.24566506 Ry Harris-Foulkes estimate = -316.24566508 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.4 total cpu time spent up to now is 24.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3937 PWs) bands (ev): -49.9915 -49.9915 -49.9912 -49.9912 -24.2933 -24.2933 -24.2872 -24.2872 -16.5946 -16.5946 -16.5552 -16.5552 -16.5447 -16.5447 -16.5376 -16.5376 -2.6159 -2.6159 -0.9398 -0.9398 0.1821 0.1821 6.8271 6.8271 6.8798 6.8798 8.3177 8.3177 8.4750 8.4750 8.9630 8.9630 10.0433 10.0433 10.0961 10.0961 10.3214 10.3214 10.5254 10.5254 10.6038 10.6038 11.4670 11.4670 12.6042 12.6042 13.3487 13.3487 14.1880 14.1880 14.2614 14.2614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1516 ( 3945 PWs) bands (ev): -49.9915 -49.9915 -49.9912 -49.9912 -24.2924 -24.2924 -24.2881 -24.2881 -16.5882 -16.5882 -16.5617 -16.5617 -16.5437 -16.5437 -16.5387 -16.5387 -2.5378 -2.5378 -1.1414 -1.1414 0.2971 0.2971 6.1887 6.1887 8.2090 8.2090 8.3271 8.3271 8.4892 8.4892 9.0383 9.0383 10.0028 10.0028 10.0524 10.0524 10.1231 10.1231 10.3306 10.3306 10.3847 10.3847 10.5334 10.5334 13.0510 13.0510 13.8668 13.8668 14.2087 14.2087 14.3813 14.3813 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3951 PWs) bands (ev): -49.9909 -49.9909 -49.9905 -49.9905 -24.2965 -24.2965 -24.2911 -24.2911 -16.5985 -16.5985 -16.5684 -16.5684 -16.5565 -16.5565 -16.5451 -16.5451 -2.4356 -2.4356 -0.8548 -0.8548 0.3778 0.3778 6.3851 6.3851 6.9908 6.9908 7.4702 7.4702 8.3612 8.3612 8.5515 8.5515 9.2617 9.2617 10.0008 10.0008 10.2336 10.2336 10.7902 10.7902 11.2245 11.2245 11.4483 11.4483 13.2880 13.2880 13.7309 13.7309 13.9609 13.9609 14.1809 14.1809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1516 ( 3938 PWs) bands (ev): -49.9908 -49.9908 -49.9905 -49.9905 -24.2958 -24.2958 -24.2917 -24.2917 -16.5936 -16.5936 -16.5725 -16.5725 -16.5550 -16.5550 -16.5472 -16.5472 -2.3668 -2.3668 -1.0082 -1.0082 0.4381 0.4381 6.2963 6.2963 7.1875 7.1875 7.5881 7.5881 8.3736 8.3736 8.6732 8.6732 9.5369 9.5369 9.9561 9.9561 10.2863 10.2863 10.3250 10.3250 10.8610 10.8610 11.1956 11.1956 13.4782 13.4782 13.7534 13.7534 13.8720 13.8720 14.2434 14.2434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3923 PWs) bands (ev): -49.9893 -49.9893 -49.9891 -49.9891 -24.3033 -24.3033 -24.2997 -24.2997 -16.6307 -16.6307 -16.6172 -16.6172 -16.5575 -16.5575 -16.5421 -16.5421 -1.9496 -1.9496 -0.7235 -0.7235 0.9726 0.9726 5.2494 5.2494 5.7300 5.7300 7.1511 7.1511 8.0563 8.0563 8.3305 8.3305 8.9091 8.9091 9.2392 9.2392 10.7902 10.7902 11.1051 11.1051 11.4890 11.4890 11.9833 11.9833 13.5154 13.5154 13.7885 13.7885 14.0439 14.0439 14.5805 14.5805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1516 ( 3938 PWs) bands (ev): -49.9893 -49.9893 -49.9891 -49.9891 -24.3031 -24.3031 -24.3002 -24.3002 -16.6292 -16.6292 -16.6191 -16.6191 -16.5549 -16.5549 -16.5446 -16.5446 -1.9047 -1.9047 -0.7746 -0.7746 0.9148 0.9148 5.2315 5.2315 6.0753 6.0753 7.2145 7.2145 7.6562 7.6562 8.3225 8.3225 9.2095 9.2095 9.4292 9.4292 10.3095 10.3095 10.9257 10.9257 11.3986 11.3986 12.2011 12.2011 13.2697 13.2697 13.5748 13.5748 14.0098 14.0098 14.9970 14.9970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3907 PWs) bands (ev): -49.9880 -49.9880 -49.9880 -49.9880 -24.3084 -24.3084 -24.3072 -24.3072 -16.6631 -16.6631 -16.6587 -16.6587 -16.5468 -16.5468 -16.5408 -16.5408 -1.3258 -1.3258 -0.8404 -0.8404 1.9876 1.9876 3.4381 3.4381 5.4984 5.4984 6.1510 6.1510 8.3690 8.3690 8.4985 8.4985 8.6516 8.6516 9.0710 9.0710 10.7728 10.7728 11.0558 11.0558 11.7660 11.7660 12.9237 12.9237 13.1520 13.1520 13.8346 13.8346 14.3084 14.3084 15.1770 15.1770 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 0.1094 0.1094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1516 ( 3911 PWs) bands (ev): -49.9880 -49.9880 -49.9880 -49.9880 -24.3084 -24.3084 -24.3073 -24.3073 -16.6629 -16.6629 -16.6595 -16.6595 -16.5456 -16.5456 -16.5416 -16.5416 -1.3065 -1.3065 -0.8394 -0.8394 1.8782 1.8782 3.3536 3.3536 5.8842 5.8842 6.4811 6.4811 7.9768 7.9768 8.3574 8.3574 8.6332 8.6332 8.9325 8.9325 10.4796 10.4796 10.9873 10.9873 11.9767 11.9767 13.1196 13.1196 13.3388 13.3388 13.7821 13.7821 14.5938 14.5938 14.8600 14.8600 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 0.5707 0.5707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3929 PWs) bands (ev): -49.9902 -49.9902 -49.9899 -49.9899 -24.2995 -24.2995 -24.2947 -24.2947 -16.5961 -16.5961 -16.5753 -16.5753 -16.5691 -16.5691 -16.5622 -16.5622 -2.2713 -2.2713 -0.7929 -0.7929 0.5762 0.5762 6.3385 6.3385 7.0929 7.0929 7.1361 7.1361 7.6595 7.6595 8.8039 8.8039 8.8572 8.8572 9.1209 9.1209 9.4717 9.4717 11.3473 11.3473 11.5404 11.5404 11.9538 11.9538 13.6092 13.6092 14.0068 14.0069 14.1636 14.1636 14.5524 14.5525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1516 ( 3933 PWs) bands (ev): -49.9902 -49.9902 -49.9899 -49.9899 -24.2990 -24.2990 -24.2952 -24.2952 -16.5922 -16.5922 -16.5758 -16.5758 -16.5695 -16.5695 -16.5652 -16.5652 -2.2110 -2.2110 -0.9060 -0.9060 0.5934 0.5934 6.4270 6.4270 7.1393 7.1393 7.2709 7.2709 7.6225 7.6225 8.3441 8.3441 9.2746 9.2746 9.5264 9.5264 9.6428 9.6428 10.5217 10.5217 11.0349 11.0349 12.2452 12.2452 13.2512 13.2512 14.0330 14.0330 14.1762 14.1762 14.7804 14.7804 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3928 PWs) bands (ev): -49.9887 -49.9887 -49.9884 -49.9884 -24.3064 -24.3064 -24.3032 -24.3032 -16.6275 -16.6275 -16.6181 -16.6181 -16.5745 -16.5745 -16.5585 -16.5585 -1.8322 -1.8322 -0.7108 -0.7108 1.1787 1.1787 5.4352 5.4352 5.9487 5.9487 6.9735 6.9735 7.5977 7.5977 8.1718 8.1718 8.8657 8.8657 9.0679 9.0679 9.3245 9.3245 11.0065 11.0065 11.4236 11.4236 12.8792 12.8792 13.2227 13.2227 14.1640 14.1640 14.4698 14.4698 14.9337 14.9340 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1516 ( 3924 PWs) bands (ev): -49.9886 -49.9886 -49.9885 -49.9885 -24.3061 -24.3061 -24.3035 -24.3035 -16.6266 -16.6266 -16.6194 -16.6194 -16.5717 -16.5717 -16.5609 -16.5609 -1.7931 -1.7931 -0.7474 -0.7474 1.1130 1.1130 5.3839 5.3839 6.3075 6.3075 7.0798 7.0798 7.4649 7.4649 7.8688 7.8688 9.0275 9.0275 9.3723 9.3723 9.4927 9.4927 10.3732 10.3732 11.1460 11.1460 12.6630 12.6630 13.3684 13.3684 14.2708 14.2708 14.4746 14.4746 14.8122 14.8122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3923 PWs) bands (ev): -49.9874 -49.9874 -49.9873 -49.9873 -24.3116 -24.3116 -24.3104 -24.3104 -16.6614 -16.6614 -16.6582 -16.6582 -16.5623 -16.5623 -16.5563 -16.5563 -1.2759 -1.2759 -0.8415 -0.8415 2.2030 2.2030 3.6521 3.6521 5.7014 5.7014 6.1545 6.1545 8.0516 8.0516 8.4981 8.4981 8.6194 8.6194 8.9578 8.9578 10.0808 10.0808 10.7663 10.7663 10.9575 10.9575 11.4676 11.4676 14.2182 14.2182 14.5537 14.5537 14.6773 14.6773 14.9924 14.9924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1516 ( 3917 PWs) bands (ev): -49.9874 -49.9874 -49.9873 -49.9873 -24.3115 -24.3115 -24.3105 -24.3105 -16.6614 -16.6614 -16.6588 -16.6588 -16.5610 -16.5610 -16.5570 -16.5570 -1.2587 -1.2587 -0.8401 -0.8401 2.1033 2.1033 3.5646 3.5646 6.0382 6.0382 6.4378 6.4378 7.9070 7.9070 8.1607 8.1607 8.6713 8.6713 8.9148 8.9148 10.0832 10.0832 10.6479 10.6479 10.7475 10.7475 11.6756 11.6756 14.1068 14.1068 14.4408 14.4408 14.8379 14.8379 14.9641 14.9641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3919 PWs) bands (ev): -49.9872 -49.9872 -49.9870 -49.9870 -24.3131 -24.3131 -24.3110 -24.3110 -16.6376 -16.6376 -16.6363 -16.6363 -16.5940 -16.5940 -16.5792 -16.5792 -1.5262 -1.5262 -0.7221 -0.7221 1.8005 1.8005 5.4849 5.4849 6.4824 6.4824 6.5715 6.5715 6.7060 6.7060 7.4881 7.4881 8.3894 8.3894 8.9420 8.9420 9.1052 9.1052 10.7588 10.7588 11.1006 11.1006 11.1870 11.1870 14.0689 14.0689 14.4810 14.4810 15.2117 15.2117 15.5123 15.5124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1516 ( 3922 PWs) bands (ev): -49.9872 -49.9872 -49.9870 -49.9870 -24.3129 -24.3129 -24.3112 -24.3112 -16.6377 -16.6377 -16.6370 -16.6370 -16.5911 -16.5911 -16.5813 -16.5813 -1.5008 -1.5008 -0.7339 -0.7339 1.7252 1.7252 5.4826 5.4826 6.2077 6.2077 6.6820 6.6820 7.0926 7.0926 7.6758 7.6758 8.4370 8.4370 9.0261 9.0261 9.0832 9.0832 10.1626 10.1626 10.8520 10.8520 11.2578 11.2578 14.3016 14.3016 14.4947 14.4947 14.9849 14.9849 15.2306 15.2306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3927 PWs) bands (ev): -49.9860 -49.9860 -49.9859 -49.9859 -24.3184 -24.3184 -24.3176 -24.3176 -16.6662 -16.6662 -16.6652 -16.6652 -16.5873 -16.5873 -16.5822 -16.5822 -1.1528 -1.1528 -0.8568 -0.8568 2.8355 2.8355 4.2245 4.2245 6.0720 6.0720 6.1471 6.1471 7.5970 7.5970 7.9421 7.9421 8.4362 8.4362 8.6809 8.6809 8.8854 8.8854 9.4251 9.4251 10.6147 10.6147 10.7645 10.7645 14.3710 14.3710 14.6408 14.6408 15.4961 15.4961 15.8030 15.8030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1516 ( 3909 PWs) bands (ev): -49.9860 -49.9860 -49.9859 -49.9859 -24.3182 -24.3182 -24.3176 -24.3176 -16.6662 -16.6662 -16.6654 -16.6654 -16.5863 -16.5863 -16.5828 -16.5828 -1.1404 -1.1404 -0.8541 -0.8541 2.7591 2.7591 4.1521 4.1521 6.1414 6.1414 6.2538 6.2538 7.7502 7.7502 7.8975 7.8975 8.4592 8.4592 8.6761 8.6761 8.9213 8.9213 9.7163 9.7163 10.2675 10.2675 10.5674 10.5674 14.3289 14.3289 14.5998 14.5998 15.2135 15.2135 15.5455 15.5455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3914 PWs) bands (ev): -49.9848 -49.9848 -49.9847 -49.9847 -24.3236 -24.3236 -24.3235 -24.3235 -16.6826 -16.6826 -16.6823 -16.6823 -16.5934 -16.5934 -16.5916 -16.5916 -1.0146 -1.0146 -0.9102 -0.9102 3.8096 3.8096 4.6285 4.6285 6.0688 6.0688 6.1922 6.1922 6.7899 6.7899 7.6124 7.6124 7.7917 7.7917 8.1944 8.1944 8.7593 8.7593 8.8029 8.8029 10.4912 10.4912 10.5699 10.5699 14.7176 14.7176 15.3798 15.3798 15.9829 15.9829 16.0093 16.0093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1516 ( 3911 PWs) bands (ev): -49.9848 -49.9848 -49.9848 -49.9848 -24.3236 -24.3236 -24.3234 -24.3234 -16.6826 -16.6826 -16.6823 -16.6823 -16.5931 -16.5931 -16.5917 -16.5917 -1.0068 -1.0068 -0.9055 -0.9055 3.7632 3.7632 4.6291 4.6291 5.8926 5.8926 6.1875 6.1875 6.7200 6.7200 7.1694 7.1694 8.3821 8.3821 8.7124 8.7124 8.8847 8.8847 8.9934 8.9934 10.2278 10.2278 10.4474 10.4474 14.6093 14.6093 14.7826 14.7826 15.1737 15.1737 15.6737 15.6737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1234 ev ! total energy = -316.24566507 Ry Harris-Foulkes estimate = -316.24566507 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.67643092 Ry hartree contribution = 41.12365338 Ry xc contribution = -107.03496524 Ry ewald contribution = -207.65782757 Ry smearing contrib. (-TS) = -0.00009472 Ry convergence has been achieved in 9 iterations Writing output data file HfGeS.save init_run : 0.84s CPU 0.89s WALL ( 1 calls) electrons : 20.31s CPU 20.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.58s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.71s CPU 17.08s WALL ( 10 calls) sum_band : 2.90s CPU 2.96s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.71s CPU 0.72s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 420 calls) cegterg : 15.72s CPU 16.01s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.93s WALL ( 200 calls) addusdens : 0.40s CPU 0.41s WALL ( 10 calls) Called by *egterg: h_psi : 8.41s CPU 8.62s WALL ( 930 calls) s_psi : 0.72s CPU 0.86s WALL ( 930 calls) g_psi : 0.01s CPU 0.03s WALL ( 710 calls) cdiaghg : 5.38s CPU 5.37s WALL ( 890 calls) cegterg:over : 0.59s CPU 0.55s WALL ( 710 calls) cegterg:upda : 0.52s CPU 0.48s WALL ( 710 calls) cegterg:last : 0.18s CPU 0.15s WALL ( 200 calls) cdiaghg:chol : 0.32s CPU 0.31s WALL ( 890 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 890 calls) cdiaghg:para : 0.27s CPU 0.32s WALL ( 1780 calls) Called by h_psi: h_psi:vloc : 6.20s CPU 6.52s WALL ( 930 calls) h_psi:vnl : 2.18s CPU 2.07s WALL ( 930 calls) add_vuspsi : 1.17s CPU 1.04s WALL ( 930 calls) General routines calbec : 1.19s CPU 1.32s WALL ( 1130 calls) fft : 0.07s CPU 0.06s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 6.87s CPU 7.13s WALL ( 138548 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 3.53s CPU 3.74s WALL ( 138932 calls) PWSCF : 24.12s CPU 25.44s WALL This run was terminated on: 19: 7:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=