Program PWSCF v.5.1.1 starts on 15Oct2015 at 2:22:25 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 10 2022 2022 297 Max 37 37 12 2035 2035 302 Sum 1765 1765 499 97379 97379 14377 bravais-lattice index = 14 lattice parameter (alat) = 7.8896 a.u. unit-cell volume = 690.9743 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.889606 celldm(2)= 1.000000 celldm(3)= 1.624671 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.624671 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.615509 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Li 3.00 6.94100 Li( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8123353 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8123353 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8123353 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8123353 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8123353 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8123353 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1538773), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3077547), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1538773), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3077547), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1538773), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3077547), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1538773), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3077547), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1538773), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3077547), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1538773), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3077547), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1538773), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3077547), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1538773), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3077547), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1538773), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3077547), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1538773), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3077547), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 97379 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 528, 48) NL pseudopotentials 0.50 Mb ( 264, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2024) G-vector shells 0.01 Mb ( 1009) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.55 Mb ( 528, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 39.98396, renormalised to 40.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 46.5 secs per-process dynamical memory: 52.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.4 total cpu time spent up to now is 72.1 secs total energy = -395.44104003 Ry Harris-Foulkes estimate = -395.46001130 Ry estimated scf accuracy < 0.06972366 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.4 secs total energy = -395.44287082 Ry Harris-Foulkes estimate = -395.44586992 Ry estimated scf accuracy < 0.01843506 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.9 total cpu time spent up to now is 92.5 secs total energy = -395.44336246 Ry Harris-Foulkes estimate = -395.44389410 Ry estimated scf accuracy < 0.00421085 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 2.2 total cpu time spent up to now is 102.5 secs total energy = -395.44352959 Ry Harris-Foulkes estimate = -395.44353810 Ry estimated scf accuracy < 0.00007274 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 3.7 total cpu time spent up to now is 118.0 secs total energy = -395.44354831 Ry Harris-Foulkes estimate = -395.44355566 Ry estimated scf accuracy < 0.00001429 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 2.2 total cpu time spent up to now is 133.0 secs total energy = -395.44355114 Ry Harris-Foulkes estimate = -395.44355225 Ry estimated scf accuracy < 0.00000335 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 143.9 secs total energy = -395.44355173 Ry Harris-Foulkes estimate = -395.44355182 Ry estimated scf accuracy < 0.00000036 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 159.0 secs total energy = -395.44355179 Ry Harris-Foulkes estimate = -395.44355181 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 170.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12263 PWs) bands (ev): -39.8673 -39.8673 -39.8653 -39.8653 -8.1243 -8.1243 -8.1204 -8.1204 -8.1171 -8.1171 -8.1148 -8.1148 -7.6829 -7.6829 -7.6829 -7.6829 -7.6557 -7.6557 -7.6498 -7.6498 -7.6488 -7.6488 -7.6364 -7.6364 -4.2513 -4.2513 -2.4194 -2.4194 0.8089 0.8089 6.1316 6.1316 6.2842 6.2842 7.4160 7.4160 7.5455 7.5455 7.7382 7.7382 7.7555 7.7555 8.0148 8.0148 8.6679 8.6679 8.7596 8.7596 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 0.6725 0.6725 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 0.1539 ( 12197 PWs) bands (ev): -39.8670 -39.8670 -39.8656 -39.8656 -8.1238 -8.1238 -8.1210 -8.1210 -8.1166 -8.1166 -8.1150 -8.1150 -7.6833 -7.6833 -7.6832 -7.6832 -7.6543 -7.6543 -7.6495 -7.6495 -7.6478 -7.6478 -7.6384 -7.6384 -4.0786 -4.0786 -2.8692 -2.8692 1.6160 1.6160 5.5462 5.5462 6.2882 6.2882 6.4424 6.4424 7.2820 7.2820 7.4433 7.4433 7.6099 7.6099 8.8854 8.8854 8.9667 8.9667 9.0003 9.0003 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 0.9997 0.9997 0.0178 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3078 ( 12186 PWs) bands (ev): -39.8663 -39.8663 -39.8663 -39.8663 -8.1224 -8.1224 -8.1224 -8.1224 -8.1156 -8.1156 -8.1156 -8.1156 -7.6836 -7.6836 -7.6836 -7.6836 -7.6516 -7.6516 -7.6516 -7.6516 -7.6431 -7.6431 -7.6431 -7.6431 -3.5812 -3.5812 -3.5812 -3.5812 3.3789 3.3789 3.3789 3.3789 6.7207 6.7207 6.7207 6.7207 6.8791 6.8791 6.8791 6.8791 8.1750 8.1750 8.1750 8.1750 9.5593 9.5593 9.5593 9.5593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 12202 PWs) bands (ev): -39.8672 -39.8672 -39.8653 -39.8653 -8.1262 -8.1240 -8.1230 -8.1219 -8.1169 -8.1152 -8.1131 -8.1089 -7.6914 -7.6828 -7.6818 -7.6734 -7.6567 -7.6526 -7.6504 -7.6493 -7.6481 -7.6471 -7.6369 -7.6369 -4.1009 -4.1008 -2.2668 -2.2668 0.8433 0.8517 4.7240 4.7365 5.6958 5.6961 5.9742 5.9782 7.3120 7.3159 7.4707 7.4726 8.1283 8.1623 8.7619 8.7884 9.2282 9.2310 9.4843 9.5063 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 0.9980 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1539 ( 12195 PWs) bands (ev): -39.8669 -39.8669 -39.8655 -39.8655 -8.1255 -8.1238 -8.1232 -8.1223 -8.1166 -8.1140 -8.1138 -8.1096 -7.6900 -7.6831 -7.6820 -7.6758 -7.6545 -7.6520 -7.6503 -7.6494 -7.6467 -7.6461 -7.6387 -7.6386 -3.9288 -3.9285 -2.7198 -2.7192 1.6251 1.6331 4.9014 4.9015 5.0593 5.0642 5.8688 5.8691 6.6241 6.6540 7.0326 7.0342 8.1387 8.1540 9.1321 9.1491 9.5798 9.5812 9.7979 9.7986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3078 ( 12194 PWs) bands (ev): -39.8662 -39.8662 -39.8662 -39.8662 -8.1240 -8.1240 -8.1231 -8.1231 -8.1154 -8.1154 -8.1115 -8.1115 -7.6866 -7.6866 -7.6796 -7.6796 -7.6515 -7.6515 -7.6506 -7.6506 -7.6429 -7.6429 -7.6426 -7.6426 -3.4323 -3.4323 -3.4316 -3.4316 3.2629 3.2629 3.2720 3.2720 5.5730 5.5730 5.5934 5.5934 6.3567 6.3567 6.3578 6.3578 8.6618 8.6618 8.6749 8.6749 10.2113 10.2113 10.2141 10.2141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12194 PWs) bands (ev): -39.8671 -39.8671 -39.8652 -39.8652 -8.1302 -8.1240 -8.1225 -8.1218 -8.1155 -8.1154 -8.1094 -8.1023 -7.6956 -7.6835 -7.6790 -7.6682 -7.6548 -7.6535 -7.6508 -7.6453 -7.6447 -7.6440 -7.6373 -7.6366 -3.6622 -3.6621 -1.8351 -1.8332 0.7811 0.8014 3.2655 3.2818 4.0549 4.0621 4.9537 4.9543 6.4067 6.4140 6.8535 6.8560 8.0468 8.0617 8.7218 8.7322 9.8373 9.8380 9.8886 9.9142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1539 ( 12190 PWs) bands (ev): -39.8668 -39.8668 -39.8654 -39.8654 -8.1289 -8.1241 -8.1231 -8.1229 -8.1144 -8.1130 -8.1102 -8.1038 -7.6930 -7.6818 -7.6812 -7.6713 -7.6530 -7.6529 -7.6509 -7.6472 -7.6437 -7.6426 -7.6382 -7.6371 -3.4917 -3.4916 -2.2912 -2.2911 1.3926 1.4094 3.4155 3.4218 3.7103 3.7344 5.1367 5.1367 6.2796 6.2891 6.4107 6.4118 7.8414 7.8459 8.6780 8.6814 9.3514 9.3531 10.4801 10.4820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3078 ( 12194 PWs) bands (ev): -39.8661 -39.8661 -39.8661 -39.8661 -8.1260 -8.1260 -8.1238 -8.1238 -8.1123 -8.1123 -8.1080 -8.1080 -7.6870 -7.6870 -7.6771 -7.6771 -7.6513 -7.6513 -7.6507 -7.6507 -7.6409 -7.6409 -7.6395 -7.6395 -3.0001 -3.0001 -2.9994 -2.9994 2.4524 2.4524 2.4625 2.4625 4.8433 4.8433 4.8611 4.8611 5.6592 5.6592 5.6597 5.6597 8.2656 8.2656 8.2717 8.2717 10.5068 10.5068 10.5160 10.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 12216 PWs) bands (ev): -39.8670 -39.8670 -39.8651 -39.8651 -8.1312 -8.1265 -8.1214 -8.1207 -8.1152 -8.1146 -8.1052 -8.1000 -7.6949 -7.6865 -7.6753 -7.6689 -7.6545 -7.6540 -7.6489 -7.6447 -7.6413 -7.6406 -7.6350 -7.6331 -3.0021 -3.0016 -1.3189 -1.3122 0.3150 0.3392 2.3593 2.3609 2.8695 2.8901 4.4494 4.4499 5.4721 5.4787 6.3956 6.3970 7.7055 7.7090 8.2990 8.3013 9.7835 9.7836 10.4069 10.4490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1539 ( 12208 PWs) bands (ev): -39.8667 -39.8667 -39.8653 -39.8653 -8.1297 -8.1259 -8.1227 -8.1225 -8.1128 -8.1125 -8.1064 -8.1019 -7.6920 -7.6842 -7.6779 -7.6717 -7.6539 -7.6530 -7.6497 -7.6472 -7.6398 -7.6394 -7.6352 -7.6334 -2.8381 -2.8379 -1.7175 -1.7155 0.5857 0.5997 1.9026 1.9032 3.5360 3.5502 4.6367 4.6370 5.8327 5.8349 5.9502 5.9520 7.7156 7.7174 8.0350 8.0370 9.1278 9.1302 10.5836 10.5841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3078 ( 12214 PWs) bands (ev): -39.8660 -39.8660 -39.8660 -39.8660 -8.1263 -8.1263 -8.1244 -8.1244 -8.1094 -8.1094 -8.1068 -8.1068 -7.6848 -7.6848 -7.6781 -7.6781 -7.6514 -7.6514 -7.6514 -7.6514 -7.6371 -7.6371 -7.6356 -7.6356 -2.3702 -2.3702 -2.3702 -2.3702 1.1668 1.1668 1.1713 1.1713 4.9987 4.9987 5.0096 5.0096 5.1759 5.1759 5.1783 5.1783 7.9846 7.9846 7.9878 7.9878 9.2302 9.2302 9.2332 9.2332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12206 PWs) bands (ev): -39.8669 -39.8669 -39.8650 -39.8650 -8.1295 -8.1295 -8.1205 -8.1205 -8.1147 -8.1147 -8.1016 -8.1016 -7.6911 -7.6911 -7.6718 -7.6718 -7.6544 -7.6544 -7.6462 -7.6462 -7.6399 -7.6399 -7.6320 -7.6320 -2.5175 -2.5175 -1.3043 -1.3043 0.3250 0.3250 1.4171 1.4171 2.9877 2.9877 4.2751 4.2751 5.0074 5.0074 6.2337 6.2337 7.5589 7.5589 8.1325 8.1325 9.6927 9.6927 10.7546 10.7546 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 0.4350 0.4350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1539 ( 12212 PWs) bands (ev): -39.8666 -39.8666 -39.8653 -39.8653 -8.1283 -8.1283 -8.1224 -8.1224 -8.1122 -8.1122 -8.1033 -8.1033 -7.6883 -7.6883 -7.6745 -7.6745 -7.6538 -7.6538 -7.6481 -7.6481 -7.6383 -7.6383 -7.6323 -7.6323 -2.3664 -2.3664 -1.4881 -1.4881 0.2445 0.2445 1.0573 1.0573 3.7331 3.7331 4.4637 4.4637 5.5051 5.5051 5.7702 5.7702 7.7113 7.7113 7.7543 7.7543 9.4529 9.4529 10.3796 10.3796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3078 ( 12228 PWs) bands (ev): -39.8660 -39.8660 -39.8660 -39.8660 -8.1255 -8.1255 -8.1255 -8.1255 -8.1075 -8.1075 -8.1075 -8.1075 -7.6814 -7.6814 -7.6814 -7.6814 -7.6515 -7.6515 -7.6515 -7.6515 -7.6346 -7.6346 -7.6346 -7.6346 -1.9567 -1.9567 -1.9567 -1.9567 0.4909 0.4909 0.4909 0.4909 4.9954 4.9954 4.9954 4.9954 5.1871 5.1871 5.1871 5.1871 8.0066 8.0066 8.0066 8.0066 8.5710 8.5710 8.5710 8.5710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 12207 PWs) bands (ev): -39.8671 -39.8671 -39.8652 -39.8652 -8.1300 -8.1248 -8.1225 -8.1211 -8.1154 -8.1139 -8.1118 -8.1037 -7.6963 -7.6813 -7.6804 -7.6683 -7.6552 -7.6535 -7.6507 -7.6470 -7.6459 -7.6446 -7.6379 -7.6367 -3.8056 -3.8055 -1.9731 -1.9720 0.8387 0.8555 3.6889 3.7072 4.5841 4.5842 4.8803 4.8811 6.5280 6.5292 6.8877 6.8891 8.5958 8.6051 9.0969 9.1504 9.6672 9.7229 10.0919 10.0983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1539 ( 12203 PWs) bands (ev): -39.8668 -39.8668 -39.8655 -39.8655 -8.1291 -8.1255 -8.1223 -8.1211 -8.1144 -8.1127 -8.1124 -8.1051 -7.6938 -7.6824 -7.6802 -7.6714 -7.6532 -7.6530 -7.6505 -7.6470 -7.6454 -7.6441 -7.6387 -7.6378 -3.6345 -3.6342 -2.4294 -2.4291 1.5267 1.5417 3.9741 3.9819 4.0015 4.0187 4.9898 4.9937 6.1448 6.1470 6.5429 6.5509 8.6950 8.6955 8.8038 8.8107 10.2173 10.2266 10.3991 10.4104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3078 ( 12186 PWs) bands (ev): -39.8661 -39.8661 -39.8661 -39.8661 -8.1272 -8.1272 -8.1215 -8.1215 -8.1136 -8.1136 -8.1087 -8.1087 -7.6879 -7.6879 -7.6766 -7.6766 -7.6522 -7.6522 -7.6490 -7.6490 -7.6434 -7.6434 -7.6396 -7.6396 -3.1408 -3.1408 -3.1399 -3.1399 2.7959 2.7959 2.8086 2.8086 4.9689 4.9689 5.0027 5.0027 5.5076 5.5076 5.5483 5.5483 9.1674 9.1674 9.2218 9.2218 9.9774 9.9774 10.0401 10.0401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 12207 PWs) bands (ev): -39.8670 -39.8670 -39.8651 -39.8651 -8.1325 -8.1273 -8.1228 -8.1172 -8.1147 -8.1127 -8.1079 -8.1005 -7.7002 -7.6797 -7.6781 -7.6652 -7.6547 -7.6541 -7.6499 -7.6455 -7.6425 -7.6413 -7.6372 -7.6347 -3.2447 -3.2443 -1.4703 -1.4652 0.5340 0.5592 2.9998 3.0077 3.1018 3.1270 4.0154 4.0188 5.6454 5.6509 5.9227 5.9274 8.6893 8.6994 9.4957 9.5181 9.6666 9.6762 10.4614 10.4877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1539 ( 12189 PWs) bands (ev): -39.8667 -39.8667 -39.8654 -39.8654 -8.1316 -8.1280 -8.1221 -8.1178 -8.1137 -8.1111 -8.1086 -8.1024 -7.6966 -7.6812 -7.6781 -7.6684 -7.6541 -7.6532 -7.6498 -7.6461 -7.6426 -7.6411 -7.6368 -7.6349 -3.0774 -3.0773 -1.9100 -1.9088 0.9501 0.9667 2.5551 2.5562 3.5713 3.5907 4.2030 4.2089 5.2795 5.2801 6.2940 6.2961 8.3496 8.3572 8.9478 8.9558 9.8683 9.8779 10.3069 10.3162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3078 ( 12198 PWs) bands (ev): -39.8660 -39.8660 -39.8660 -39.8660 -8.1298 -8.1298 -8.1198 -8.1198 -8.1112 -8.1112 -8.1066 -8.1066 -7.6885 -7.6885 -7.6742 -7.6742 -7.6531 -7.6531 -7.6485 -7.6485 -7.6411 -7.6411 -7.6360 -7.6360 -2.5971 -2.5971 -2.5964 -2.5964 1.7017 1.7017 1.7133 1.7133 4.5138 4.5138 4.5367 4.5367 5.2015 5.2015 5.2369 5.2369 8.8738 8.8738 8.8970 8.8970 9.9138 9.9138 9.9300 9.9300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 12191 PWs) bands (ev): -39.8669 -39.8669 -39.8650 -39.8650 -8.1327 -8.1294 -8.1240 -8.1149 -8.1133 -8.1126 -8.1037 -8.1007 -7.7016 -7.6792 -7.6762 -7.6656 -7.6551 -7.6542 -7.6483 -7.6452 -7.6408 -7.6391 -7.6351 -7.6321 -2.5646 -2.5644 -1.2527 -1.2472 0.3082 0.3259 1.7288 1.7351 2.9874 3.0025 3.7716 3.7862 5.0207 5.0270 5.2331 5.2374 8.5617 8.5686 9.2470 9.2524 9.5494 9.5568 11.0316 11.0672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1539 ( 12209 PWs) bands (ev): -39.8666 -39.8666 -39.8653 -39.8653 -8.1321 -8.1295 -8.1228 -8.1161 -8.1131 -8.1097 -8.1050 -8.1025 -7.6973 -7.6801 -7.6773 -7.6686 -7.6544 -7.6533 -7.6490 -7.6466 -7.6400 -7.6382 -7.6347 -7.6323 -2.4118 -2.4117 -1.4819 -1.4792 0.3226 0.3330 1.3137 1.3164 3.5040 3.5184 4.1547 4.1708 4.8068 4.8089 5.7088 5.7114 8.4926 8.5025 8.7263 8.7324 9.6676 9.6841 10.1933 10.2058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3078 ( 12200 PWs) bands (ev): -39.8660 -39.8660 -39.8660 -39.8660 -8.1308 -8.1308 -8.1193 -8.1193 -8.1097 -8.1097 -8.1056 -8.1056 -7.6879 -7.6879 -7.6742 -7.6742 -7.6531 -7.6531 -7.6491 -7.6491 -7.6378 -7.6378 -7.6338 -7.6338 -1.9925 -1.9925 -1.9909 -1.9909 0.6686 0.6686 0.6805 0.6805 4.1393 4.1393 4.1563 4.1563 5.5037 5.5037 5.5324 5.5324 8.3638 8.3638 8.3811 8.3811 9.3016 9.3016 9.3074 9.3074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12177 PWs) bands (ev): -39.8669 -39.8669 -39.8650 -39.8650 -8.1340 -8.1308 -8.1245 -8.1126 -8.1125 -8.1078 -8.1069 -8.1006 -7.7057 -7.6783 -7.6723 -7.6621 -7.6556 -7.6550 -7.6478 -7.6468 -7.6412 -7.6389 -7.6364 -7.6337 -2.6071 -2.6067 -1.2108 -1.2031 0.3368 0.3610 2.0979 2.1074 3.0382 3.0449 3.3204 3.3355 4.4805 4.4806 5.0769 5.0821 8.9518 8.9520 10.2722 10.2896 10.6092 10.6628 11.0704 11.1151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1539 ( 12190 PWs) bands (ev): -39.8666 -39.8666 -39.8653 -39.8653 -8.1336 -8.1314 -8.1220 -8.1131 -8.1121 -8.1078 -8.1068 -8.1025 -7.7009 -7.6815 -7.6728 -7.6660 -7.6543 -7.6537 -7.6477 -7.6469 -7.6413 -7.6398 -7.6353 -7.6336 -2.4528 -2.4527 -1.4815 -1.4781 0.4383 0.4524 1.6137 1.6172 3.1997 3.2022 3.9325 3.9411 4.2887 4.2913 5.7497 5.7526 8.7892 8.7985 9.5291 9.5303 10.2201 10.2433 11.0717 11.0905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3078 ( 12190 PWs) bands (ev): -39.8660 -39.8660 -39.8660 -39.8660 -8.1327 -8.1327 -8.1162 -8.1162 -8.1109 -8.1109 -8.1048 -8.1048 -7.6904 -7.6904 -7.6711 -7.6711 -7.6532 -7.6532 -7.6472 -7.6472 -7.6409 -7.6409 -7.6339 -7.6339 -2.0255 -2.0255 -2.0235 -2.0235 0.8797 0.8797 0.8992 0.8992 3.6049 3.6049 3.6262 3.6262 5.5617 5.5617 5.5892 5.5892 8.5704 8.5704 8.5818 8.5818 10.7659 10.7659 10.7812 10.7812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 12164 PWs) bands (ev): -39.8669 -39.8669 -39.8650 -39.8650 -8.1338 -8.1325 -8.1258 -8.1113 -8.1108 -8.1072 -8.1038 -8.1021 -7.7077 -7.6778 -7.6686 -7.6625 -7.6561 -7.6553 -7.6477 -7.6460 -7.6412 -7.6380 -7.6359 -7.6334 -2.0652 -2.0648 -1.4741 -1.4717 0.7025 0.7126 1.3378 1.3438 2.6970 2.7049 3.7324 3.7481 4.0788 4.0799 4.4560 4.4620 8.7864 8.7873 10.4585 10.4790 11.2257 11.2949 11.8071 11.8655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1539 ( 12196 PWs) bands (ev): -39.8666 -39.8666 -39.8653 -39.8653 -8.1339 -8.1329 -8.1228 -8.1114 -8.1112 -8.1067 -8.1046 -8.1035 -7.7024 -7.6811 -7.6703 -7.6667 -7.6538 -7.6535 -7.6478 -7.6465 -7.6412 -7.6387 -7.6348 -7.6332 -1.9436 -1.9432 -1.4875 -1.4857 0.4532 0.4598 0.9372 0.9406 2.8617 2.8656 3.7898 3.7906 4.4929 4.5030 5.2084 5.2123 9.2444 9.2589 9.3809 9.3873 9.9395 9.9572 10.8729 10.8850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3078 ( 12190 PWs) bands (ev): -39.8659 -39.8659 -39.8659 -39.8659 -8.1336 -8.1336 -8.1154 -8.1154 -8.1106 -8.1106 -8.1037 -8.1037 -7.6908 -7.6908 -7.6707 -7.6707 -7.6524 -7.6524 -7.6475 -7.6475 -7.6402 -7.6402 -7.6334 -7.6334 -1.6657 -1.6657 -1.6605 -1.6605 0.4215 0.4215 0.4468 0.4468 3.2626 3.2626 3.2861 3.2861 5.8215 5.8215 5.8523 5.8523 8.1807 8.1807 8.1957 8.1957 10.7253 10.7253 10.7388 10.7388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5553 ev ! total energy = -395.44355179 Ry Harris-Foulkes estimate = -395.44355179 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -247.57485183 Ry hartree contribution = 153.54450673 Ry xc contribution = -107.67444939 Ry ewald contribution = -193.73873414 Ry smearing contrib. (-TS) = -0.00002317 Ry convergence has been achieved in 9 iterations Writing output data file LiGaGe.save init_run : 8.14s CPU 20.77s WALL ( 1 calls) electrons : 120.65s CPU 123.76s WALL ( 1 calls) Called by init_run: wfcinit : 5.10s CPU 6.30s WALL ( 1 calls) potinit : 0.23s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 101.81s CPU 102.82s WALL ( 10 calls) sum_band : 16.24s CPU 17.03s WALL ( 10 calls) v_of_rho : 0.17s CPU 1.16s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.73s WALL ( 10 calls) newd : 2.23s CPU 2.38s WALL ( 10 calls) mix_rho : 0.41s CPU 1.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.52s WALL ( 630 calls) cegterg : 96.09s CPU 96.96s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.78s WALL ( 300 calls) addusdens : 0.82s CPU 0.82s WALL ( 10 calls) Called by *egterg: h_psi : 70.89s CPU 72.05s WALL ( 1035 calls) s_psi : 4.80s CPU 4.83s WALL ( 1035 calls) g_psi : 0.14s CPU 0.16s WALL ( 705 calls) cdiaghg : 9.82s CPU 9.96s WALL ( 975 calls) cegterg:over : 5.69s CPU 5.46s WALL ( 705 calls) cegterg:upda : 1.78s CPU 2.02s WALL ( 705 calls) cegterg:last : 1.01s CPU 1.11s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 60.38s CPU 60.73s WALL ( 1035 calls) h_psi:vnl : 10.35s CPU 11.10s WALL ( 1035 calls) add_vuspsi : 3.74s CPU 4.16s WALL ( 1035 calls) General routines calbec : 9.00s CPU 9.57s WALL ( 1335 calls) fft : 0.31s CPU 1.62s WALL ( 192 calls) fftw : 68.64s CPU 68.92s WALL ( 172876 calls) Parallel routines fft_scatter : 41.04s CPU 41.31s WALL ( 173068 calls) PWSCF : 2m21.06s CPU 3m 7.86s WALL This run was terminated on: 2:25:31 15Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=