Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 6:37 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 28 20 6 1530 930 146 Max 30 21 7 1536 953 152 Sum 1033 749 221 55177 33905 5361 bravais-lattice index = 14 lattice parameter (alat) = 6.9731 a.u. unit-cell volume = 753.4650 (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)= 6.973089 celldm(2)= 1.000000 celldm(3)= 2.222222 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 2.222222 ) 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 0.450000 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 1.00) Se 6.00 78.96000 Se( 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 0.1500000), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1500000), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1500000), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1500000), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1500000), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1500000), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1500000), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1500000), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1500000), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1500000), 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: 55177 G-vectors FFT dimensions: ( 40, 40, 81) Smooth grid: 33905 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 240, 52) NL pseudopotentials 0.23 Mb ( 120, 124) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1530) G-vector shells 0.01 Mb ( 769) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 240, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.20 Mb ( 124, 2, 52) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 43.99482, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 28.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 1.3 total cpu time spent up to now is 5.5 secs total energy = -315.82124651 Ry Harris-Foulkes estimate = -316.02196113 Ry estimated scf accuracy < 0.27875310 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 4.9 total cpu time spent up to now is 8.1 secs total energy = -315.63129031 Ry Harris-Foulkes estimate = -316.26497423 Ry estimated scf accuracy < 2.05001556 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 3.7 total cpu time spent up to now is 10.2 secs total energy = -315.95361238 Ry Harris-Foulkes estimate = -315.97869223 Ry estimated scf accuracy < 0.07460580 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.6 total cpu time spent up to now is 11.8 secs total energy = -315.96476948 Ry Harris-Foulkes estimate = -315.96743234 Ry estimated scf accuracy < 0.00669829 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 3.8 total cpu time spent up to now is 13.7 secs total energy = -315.96613260 Ry Harris-Foulkes estimate = -315.96622341 Ry estimated scf accuracy < 0.00020476 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 5.2 total cpu time spent up to now is 15.9 secs total energy = -315.96619726 Ry Harris-Foulkes estimate = -315.96620102 Ry estimated scf accuracy < 0.00001826 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 2.8 total cpu time spent up to now is 17.5 secs total energy = -315.96620016 Ry Harris-Foulkes estimate = -315.96620017 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-10, avg # of iterations = 4.3 total cpu time spent up to now is 19.8 secs total energy = -315.96620027 Ry Harris-Foulkes estimate = -315.96620030 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.3 total cpu time spent up to now is 21.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4219 PWs) bands (ev): -50.4026 -50.4026 -50.4023 -50.4023 -24.7082 -24.7082 -24.7053 -24.7053 -16.9972 -16.9972 -16.9719 -16.9719 -16.9711 -16.9711 -16.9679 -16.9679 -3.1218 -3.1218 -1.4541 -1.4541 0.1081 0.1081 6.6205 6.6205 6.7111 6.7111 8.1851 8.1851 8.4127 8.4127 8.4983 8.4983 9.7358 9.7358 9.7671 9.7671 10.2328 10.2328 10.2417 10.2417 10.7016 10.7016 11.3879 11.3879 12.1008 12.1008 12.6905 12.6905 13.8101 13.8101 13.8184 13.8184 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 0.0407 0.0407 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1500 ( 4262 PWs) bands (ev): -50.4026 -50.4026 -50.4024 -50.4024 -24.7080 -24.7080 -24.7060 -24.7060 -16.9925 -16.9925 -16.9764 -16.9764 -16.9713 -16.9713 -16.9688 -16.9688 -3.0723 -3.0723 -1.5832 -1.5832 0.1961 0.1961 5.9214 5.9214 8.0375 8.0375 8.2211 8.2211 8.4539 8.4539 8.5259 8.5259 9.6703 9.6703 9.7360 9.7360 9.9047 9.9047 10.0278 10.0278 10.3904 10.3904 10.7254 10.7254 12.4824 12.4824 13.1411 13.1411 13.8406 13.8407 13.9584 13.9752 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 0.1429-0.0000 ( 4223 PWs) bands (ev): -50.4021 -50.4021 -50.4019 -50.4019 -24.7110 -24.7110 -24.7080 -24.7080 -17.0029 -17.0029 -16.9869 -16.9869 -16.9796 -16.9796 -16.9678 -16.9678 -2.9523 -2.9523 -1.3802 -1.3802 0.3009 0.3009 6.1927 6.1927 6.7946 6.7946 7.0634 7.0634 8.2668 8.2668 8.5235 8.5235 9.1138 9.1138 9.8973 9.8973 10.0578 10.0578 10.4052 10.4052 10.9274 10.9274 11.3679 11.3679 12.7765 12.7765 13.2091 13.2091 13.4621 13.4621 13.5560 13.5560 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 = 0.0000 0.1429 0.1500 ( 4232 PWs) bands (ev): -50.4021 -50.4021 -50.4019 -50.4019 -24.7105 -24.7105 -24.7086 -24.7086 -16.9998 -16.9998 -16.9890 -16.9890 -16.9778 -16.9778 -16.9708 -16.9708 -2.9088 -2.9088 -1.4786 -1.4786 0.3480 0.3480 6.0493 6.0493 6.9186 6.9186 7.2543 7.2543 8.3123 8.3123 8.5410 8.5410 9.4230 9.4230 9.8650 9.8650 10.0341 10.0341 10.2028 10.2028 10.5735 10.5735 11.0037 11.0037 12.9254 12.9254 13.2578 13.2578 13.4108 13.4108 13.7046 13.7046 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 ( 4229 PWs) bands (ev): -50.4010 -50.4010 -50.4009 -50.4009 -24.7168 -24.7168 -24.7146 -24.7146 -17.0361 -17.0361 -17.0276 -17.0276 -16.9746 -16.9746 -16.9631 -16.9631 -2.4920 -2.4920 -1.2749 -1.2749 0.8834 0.8834 4.9639 4.9639 5.5042 5.5042 6.9174 6.9174 7.9349 7.9349 8.3391 8.3391 8.8475 8.8475 9.3119 9.3119 10.4169 10.4169 10.8408 10.8408 11.0874 11.0874 11.6157 11.6157 13.0755 13.0755 13.2808 13.2808 13.6133 13.6133 14.0615 14.0615 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 0.1500 ( 4236 PWs) bands (ev): -50.4010 -50.4010 -50.4009 -50.4009 -24.7165 -24.7165 -24.7149 -24.7149 -17.0352 -17.0352 -17.0286 -17.0286 -16.9723 -16.9723 -16.9654 -16.9654 -2.4635 -2.4635 -1.3100 -1.3100 0.8407 0.8407 4.9668 4.9668 5.8270 5.8270 6.9774 6.9774 7.3926 7.3926 8.3375 8.3375 9.2456 9.2456 9.4433 9.4433 10.1186 10.1186 10.5429 10.5429 11.1884 11.1884 11.7550 11.7550 12.8502 12.8502 13.1380 13.1380 13.5406 13.5406 14.4661 14.4661 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 ( 4234 PWs) bands (ev): -50.4001 -50.4001 -50.4000 -50.4000 -24.7210 -24.7210 -24.7203 -24.7203 -17.0642 -17.0642 -17.0612 -17.0612 -16.9654 -16.9654 -16.9612 -16.9612 -1.8919 -1.8919 -1.4114 -1.4114 1.8653 1.8653 3.2488 3.2488 5.2440 5.2440 5.8839 5.8839 8.3744 8.3744 8.5142 8.5142 8.7155 8.7155 9.1161 9.1161 10.3912 10.3912 10.6380 10.6380 11.3451 11.3451 12.4423 12.4423 12.6752 12.6752 13.4379 13.4379 13.8126 13.8126 14.5605 14.5605 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 0.1159 0.1159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1500 ( 4230 PWs) bands (ev): -50.4001 -50.4001 -50.4000 -50.4000 -24.7210 -24.7210 -24.7203 -24.7203 -17.0641 -17.0641 -17.0616 -17.0616 -16.9643 -16.9643 -16.9617 -16.9617 -1.8795 -1.8795 -1.4117 -1.4117 1.7743 1.7743 3.1784 3.1784 5.6048 5.6048 6.1940 6.1940 7.8039 7.8039 8.4138 8.4138 8.6729 8.6729 8.8795 8.8795 10.2864 10.2864 10.7856 10.7856 11.5442 11.5442 12.6446 12.6446 12.8604 12.8604 13.3458 13.3458 14.1275 14.1275 14.3761 14.3761 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 0.5543 0.5543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4243 PWs) bands (ev): -50.4016 -50.4016 -50.4014 -50.4014 -24.7137 -24.7137 -24.7109 -24.7109 -17.0008 -17.0008 -16.9965 -16.9965 -16.9913 -16.9913 -16.9767 -16.9767 -2.7962 -2.7962 -1.3247 -1.3247 0.4958 0.4958 6.1471 6.1471 6.7015 6.7015 6.9080 6.9080 7.5089 7.5089 8.6006 8.6006 8.8167 8.8167 9.0610 9.0610 9.3245 9.3245 11.1753 11.1753 11.2821 11.2821 11.6358 11.6358 13.0861 13.0861 13.4197 13.4197 13.8741 13.8741 13.8944 13.8944 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 0.1500 ( 4230 PWs) bands (ev): -50.4016 -50.4016 -50.4015 -50.4015 -24.7132 -24.7132 -24.7113 -24.7113 -16.9996 -16.9996 -16.9958 -16.9958 -16.9894 -16.9894 -16.9803 -16.9803 -2.7580 -2.7580 -1.3986 -1.3986 0.5118 0.5118 6.1931 6.1931 6.7078 6.7078 7.0768 7.0768 7.4861 7.4861 8.1925 8.1925 9.0171 9.0171 9.4587 9.4587 9.6100 9.6100 10.5086 10.5086 10.7199 10.7199 11.9592 11.9592 12.7138 12.7138 13.4615 13.4615 13.8516 13.8516 14.1419 14.1419 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 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4229 PWs) bands (ev): -50.4005 -50.4005 -50.4004 -50.4004 -24.7192 -24.7192 -24.7172 -24.7172 -17.0353 -17.0353 -17.0296 -17.0296 -16.9868 -16.9868 -16.9746 -16.9746 -2.3751 -2.3751 -1.2568 -1.2568 1.0836 1.0836 5.1253 5.1253 5.7165 5.7165 6.7696 6.7696 7.4653 7.4653 8.0937 8.0937 8.6419 8.6419 8.9877 8.9877 9.2579 9.2579 10.7772 10.7772 11.0207 11.0207 12.4149 12.4149 12.8416 12.8416 13.7300 13.7300 13.9200 13.9200 14.4986 14.4986 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 0.2857 0.1500 ( 4230 PWs) bands (ev): -50.4005 -50.4005 -50.4004 -50.4004 -24.7190 -24.7190 -24.7174 -24.7174 -17.0349 -17.0349 -17.0303 -17.0303 -16.9845 -16.9845 -16.9767 -16.9767 -2.3501 -2.3501 -1.2830 -1.2830 1.0355 1.0355 5.0968 5.0968 6.0581 6.0581 6.8399 6.8399 7.2777 7.2777 7.7552 7.7552 8.8369 8.8369 9.2638 9.2638 9.4380 9.4380 10.1939 10.1939 10.8654 10.8654 12.1698 12.1698 12.9676 12.9676 13.9175 13.9175 14.0156 14.0156 14.2535 14.2535 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 ( 4237 PWs) bands (ev): -50.3996 -50.3996 -50.3996 -50.3996 -24.7235 -24.7235 -24.7227 -24.7227 -17.0639 -17.0639 -17.0615 -17.0615 -16.9769 -16.9769 -16.9723 -16.9723 -1.8323 -1.8323 -1.3985 -1.3985 2.0703 2.0703 3.4475 3.4475 5.4433 5.4433 5.9060 5.9060 7.9780 7.9780 8.4411 8.4411 8.6028 8.6028 8.9667 8.9667 9.7391 9.7391 10.4006 10.4006 10.5438 10.5438 11.0548 11.0548 13.7867 13.7867 14.1413 14.1413 14.1926 14.1926 14.3927 14.3927 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 0.1500 ( 4240 PWs) bands (ev): -50.3996 -50.3996 -50.3996 -50.3996 -24.7234 -24.7234 -24.7228 -24.7228 -17.0639 -17.0639 -17.0619 -17.0619 -16.9761 -16.9761 -16.9728 -16.9728 -1.8212 -1.8212 -1.3985 -1.3985 1.9877 1.9877 3.3750 3.3750 5.7595 5.7595 6.1696 6.1696 7.7640 7.7640 8.0925 8.0925 8.6004 8.6004 8.8593 8.8593 9.7802 9.7802 10.3858 10.3858 10.4845 10.4845 11.2972 11.2972 13.5554 13.5554 13.9326 13.9326 14.3731 14.3731 14.5043 14.5043 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 ( 4231 PWs) bands (ev): -50.3994 -50.3994 -50.3994 -50.3994 -24.7247 -24.7247 -24.7231 -24.7231 -17.0474 -17.0474 -17.0465 -17.0465 -16.9990 -16.9990 -16.9885 -16.9885 -2.0664 -2.0664 -1.2549 -1.2549 1.6829 1.6829 5.1180 5.1180 6.2996 6.2996 6.3389 6.3389 6.4669 6.4669 7.3200 7.3200 8.3429 8.3429 8.7165 8.7165 9.1166 9.1166 10.4541 10.4541 10.7000 10.7000 10.7766 10.7766 13.6099 13.6099 13.9093 13.9093 14.7477 14.7478 14.8793 14.8793 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 0.1500 ( 4224 PWs) bands (ev): -50.3994 -50.3994 -50.3994 -50.3994 -24.7245 -24.7245 -24.7233 -24.7233 -17.0473 -17.0473 -17.0469 -17.0469 -16.9969 -16.9969 -16.9902 -16.9902 -2.0497 -2.0497 -1.2646 -1.2646 1.6256 1.6256 5.1162 5.1162 6.0409 6.0409 6.4607 6.4607 6.8267 6.8267 7.5537 7.5537 8.2013 8.2013 8.8103 8.8103 9.0729 9.0729 9.9462 9.9462 10.5027 10.5027 10.8816 10.8816 13.7766 13.7766 14.0141 14.0141 14.4984 14.4984 14.8204 14.8211 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 ( 4220 PWs) bands (ev): -50.3985 -50.3985 -50.3985 -50.3985 -24.7288 -24.7288 -24.7281 -24.7281 -17.0701 -17.0701 -17.0692 -17.0692 -16.9946 -16.9946 -16.9906 -16.9906 -1.6833 -1.6833 -1.3813 -1.3813 2.6678 2.6678 3.9667 3.9667 5.8548 5.8548 5.8799 5.8799 7.3518 7.3518 7.7146 7.7146 8.3081 8.3081 8.5038 8.5038 8.8501 8.8501 9.1172 9.1172 10.2529 10.2529 10.3784 10.3784 13.9210 13.9210 14.2130 14.2130 14.8810 14.8810 15.2565 15.2565 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 0.1500 ( 4224 PWs) bands (ev): -50.3985 -50.3985 -50.3985 -50.3985 -24.7288 -24.7288 -24.7281 -24.7281 -17.0702 -17.0702 -17.0693 -17.0693 -16.9941 -16.9941 -16.9910 -16.9910 -1.6750 -1.6750 -1.3801 -1.3801 2.6058 2.6058 3.9098 3.9098 5.9076 5.9076 5.9820 5.9820 7.5792 7.5792 7.6426 7.6426 8.2979 8.2979 8.4623 8.4623 8.7316 8.7316 9.4463 9.4463 10.0130 10.0130 10.2724 10.2724 13.8112 13.8112 14.0928 14.0928 14.6468 14.6468 14.9127 14.9127 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 ( 4221 PWs) bands (ev): -50.3977 -50.3977 -50.3977 -50.3977 -24.7330 -24.7330 -24.7326 -24.7326 -17.0839 -17.0839 -17.0838 -17.0838 -16.9989 -16.9989 -16.9973 -16.9973 -1.5179 -1.5179 -1.4094 -1.4094 3.5696 3.5696 4.2979 4.2979 5.8194 5.8194 5.9183 5.9183 6.6413 6.6413 7.3699 7.3699 7.5698 7.5698 8.0705 8.0705 8.5148 8.5148 8.6105 8.6105 10.1385 10.1385 10.2124 10.2124 14.2724 14.2724 14.9480 14.9480 15.3558 15.3558 15.4087 15.4087 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 0.1500 ( 4230 PWs) bands (ev): -50.3977 -50.3977 -50.3977 -50.3977 -24.7330 -24.7330 -24.7327 -24.7327 -17.0839 -17.0839 -17.0839 -17.0839 -16.9988 -16.9988 -16.9975 -16.9975 -1.5127 -1.5127 -1.4065 -1.4065 3.5342 3.5342 4.2974 4.2974 5.6735 5.6735 5.9177 5.9177 6.5770 6.5770 6.9673 6.9673 8.0821 8.0821 8.4536 8.4536 8.6910 8.6910 8.8495 8.8495 9.9229 9.9229 10.1289 10.1289 14.0069 14.0069 14.1400 14.1400 14.6379 14.6379 15.1438 15.1438 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 12.6475 ev ! total energy = -315.96620028 Ry Harris-Foulkes estimate = -315.96620028 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.36344330 Ry hartree contribution = 40.72564739 Ry xc contribution = -109.70564003 Ry ewald contribution = -203.62266279 Ry smearing contrib. (-TS) = -0.00010155 Ry convergence has been achieved in 9 iterations Writing output data file HfGeSe.save init_run : 0.83s CPU 0.90s WALL ( 1 calls) electrons : 18.03s CPU 18.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.57s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 15.29s CPU 15.62s WALL ( 10 calls) sum_band : 2.28s CPU 2.33s 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 : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.40s CPU 0.42s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 420 calls) cegterg : 14.64s CPU 14.89s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.49s WALL ( 200 calls) addusdens : 0.26s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 7.88s CPU 8.01s WALL ( 888 calls) s_psi : 0.52s CPU 0.56s WALL ( 888 calls) g_psi : 0.02s CPU 0.03s WALL ( 668 calls) cdiaghg : 4.97s CPU 4.99s WALL ( 848 calls) cegterg:over : 0.56s CPU 0.56s WALL ( 668 calls) cegterg:upda : 0.44s CPU 0.51s WALL ( 668 calls) cegterg:last : 0.18s CPU 0.16s WALL ( 200 calls) cdiaghg:chol : 0.32s CPU 0.29s WALL ( 848 calls) cdiaghg:inve : 0.20s CPU 0.18s WALL ( 848 calls) cdiaghg:para : 0.23s CPU 0.29s WALL ( 1696 calls) Called by h_psi: h_psi:vloc : 6.38s CPU 6.55s WALL ( 888 calls) h_psi:vnl : 1.44s CPU 1.44s WALL ( 888 calls) add_vuspsi : 0.72s CPU 0.67s WALL ( 888 calls) General routines calbec : 0.92s CPU 0.97s WALL ( 1088 calls) fft : 0.08s CPU 0.07s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 6.96s CPU 7.14s WALL ( 136788 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 3.69s CPU 3.84s WALL ( 137172 calls) PWSCF : 21.33s CPU 22.69s WALL This run was terminated on: 19: 7: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=