Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:21 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 49 49 13 2601 2601 373 Max 50 50 14 2608 2608 380 Sum 1787 1787 493 93773 93773 13553 bravais-lattice index = 14 lattice parameter (alat) = 11.0757 a.u. unit-cell volume = 2377.1031 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 11.075684 celldm(2)= 1.038731 celldm(3)= 1.684354 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 1.038731 0.000000 ) a(3) = ( 0.000000 0.000000 1.684354 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.962714 -0.000000 ) b(3) = ( 0.000000 0.000000 0.593699 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with 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 ) ( -0.8421771 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5193653 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5193653 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8421771 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8421771 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5193653 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5193653 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8421771 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1978998), wk = 0.0266667 k( 3) = ( 0.0000000 0.1925427 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1925427 0.1978998), wk = 0.0533333 k( 5) = ( 0.0000000 0.3850854 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3850854 0.1978998), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1978998), wk = 0.0533333 k( 9) = ( 0.2000000 0.1925427 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1925427 0.1978998), wk = 0.1066667 k( 11) = ( 0.2000000 0.3850854 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3850854 0.1978998), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1978998), wk = 0.0533333 k( 15) = ( 0.4000000 0.1925427 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1925427 0.1978998), wk = 0.1066667 k( 17) = ( 0.4000000 0.3850854 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3850854 0.1978998), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 93773 G-vectors FFT dimensions: ( 48, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 664, 106) NL pseudopotentials 3.44 Mb ( 332, 680) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2608) G-vector shells 0.01 Mb ( 1329) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.30 Mb ( 664, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.20 Mb ( 680, 2, 106) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 87.98684, renormalised to 88.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 66.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 3.2 total cpu time spent up to now is 34.2 secs total energy = -234.77791927 Ry Harris-Foulkes estimate = -234.96356205 Ry estimated scf accuracy < 0.51276848 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 3.0 total cpu time spent up to now is 47.1 secs total energy = -234.83641478 Ry Harris-Foulkes estimate = -234.87519743 Ry estimated scf accuracy < 0.07357619 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-05, avg # of iterations = 7.1 total cpu time spent up to now is 64.8 secs total energy = -234.85359664 Ry Harris-Foulkes estimate = -234.85877846 Ry estimated scf accuracy < 0.01133800 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 3.9 total cpu time spent up to now is 78.8 secs total energy = -234.85584440 Ry Harris-Foulkes estimate = -234.85637918 Ry estimated scf accuracy < 0.00103209 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 5.8 total cpu time spent up to now is 94.4 secs total energy = -234.85610525 Ry Harris-Foulkes estimate = -234.85611110 Ry estimated scf accuracy < 0.00001874 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 3.6 total cpu time spent up to now is 109.2 secs total energy = -234.85611499 Ry Harris-Foulkes estimate = -234.85611632 Ry estimated scf accuracy < 0.00000320 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 2.8 total cpu time spent up to now is 121.8 secs total energy = -234.85611585 Ry Harris-Foulkes estimate = -234.85611589 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 135.0 secs total energy = -234.85611593 Ry Harris-Foulkes estimate = -234.85611592 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 3.1 total cpu time spent up to now is 148.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11669 PWs) bands (ev): -6.5117 -6.5117 -5.5351 -5.5351 -4.9864 -4.9864 -4.9527 -4.9527 -4.3618 -4.3618 -3.1666 -3.1666 -2.7495 -2.7495 -2.7074 -2.7074 -2.4765 -2.4765 -2.0528 -2.0528 -1.5799 -1.5799 -1.1659 -1.1659 -0.4172 -0.4172 0.4611 0.4611 1.1463 1.1463 1.2476 1.2476 1.3330 1.3330 1.5089 1.5089 1.5563 1.5563 2.2281 2.2281 2.2585 2.2585 2.3143 2.3143 2.5931 2.5931 2.7457 2.7457 3.0391 3.0391 3.4559 3.4559 3.6729 3.6729 3.7008 3.7008 3.7168 3.7168 4.1579 4.1579 4.3094 4.3094 4.5224 4.5224 4.9577 4.9577 5.0124 5.0124 5.4892 5.4892 5.6706 5.6706 5.8482 5.8482 5.8683 5.8683 5.9187 5.9187 5.9894 5.9894 6.2496 6.2496 7.0116 7.0116 7.7791 7.7791 7.7870 7.7870 9.1633 9.1633 9.2131 9.2131 9.3548 9.3548 9.4367 9.4367 9.8766 9.8766 10.2643 10.2643 10.7545 10.7545 10.9137 10.9807 10.9807 11.0278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1979 ( 11718 PWs) bands (ev): -6.3727 -6.3727 -5.9727 -5.9727 -4.8710 -4.8710 -4.5748 -4.5748 -4.3375 -4.3375 -3.5340 -3.5340 -2.6950 -2.6950 -2.6888 -2.6888 -2.1455 -2.1455 -1.9681 -1.9681 -1.7455 -1.7455 -1.4696 -1.4696 -0.3510 -0.3510 0.0026 0.0026 0.8918 0.8918 1.1032 1.1032 1.6386 1.6386 1.6900 1.6900 2.1170 2.1170 2.4274 2.4274 2.5494 2.5494 2.5895 2.5895 2.7162 2.7162 2.9681 2.9681 3.0588 3.0588 3.1306 3.1306 3.4028 3.4028 3.7866 3.7866 3.8633 3.8633 4.0952 4.0952 4.2188 4.2188 4.3896 4.3896 4.5328 4.5328 4.8066 4.8066 5.0252 5.0252 5.2129 5.2129 5.2564 5.2564 5.8800 5.8800 6.1361 6.1361 6.6315 6.6315 6.6902 6.6902 6.7394 6.7394 7.8084 7.8084 7.8438 7.8438 9.1683 9.1683 9.3936 9.3936 9.8149 9.8149 9.9321 9.9321 10.2111 10.2111 10.2714 10.2714 10.6333 10.6333 10.7352 10.7352 10.9803 10.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 11716 PWs) bands (ev): -6.4022 -6.4022 -5.4406 -5.4406 -5.2247 -5.2247 -4.7717 -4.7717 -4.4938 -4.4938 -3.4542 -3.4542 -2.8193 -2.8193 -2.6592 -2.6592 -2.4175 -2.4175 -1.9349 -1.9349 -1.5421 -1.5421 -1.1810 -1.1810 -0.4854 -0.4854 0.1886 0.1886 0.9493 0.9493 1.1330 1.1330 1.5819 1.5819 1.8015 1.8015 1.8248 1.8248 2.1056 2.1056 2.1647 2.1647 2.3627 2.3627 2.3906 2.3906 2.9545 2.9545 3.1018 3.1018 3.2848 3.2848 3.3298 3.3298 3.9084 3.9084 4.2944 4.2944 4.3391 4.3391 4.7026 4.7026 4.7226 4.7226 5.2814 5.2814 5.4511 5.4511 5.4698 5.4698 5.6418 5.6418 5.6538 5.6538 5.6742 5.6742 5.9243 5.9243 6.1179 6.1179 6.3684 6.3684 6.9458 6.9458 7.0468 7.0468 7.3979 7.3979 9.1574 9.1574 9.1983 9.1983 9.2607 9.2607 9.7480 9.7480 9.8958 9.8958 9.9738 9.9738 10.4365 10.4365 10.5930 10.5931 11.0753 11.0758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1979 ( 11722 PWs) bands (ev): -6.2652 -6.2652 -5.8732 -5.8732 -5.0508 -5.0508 -4.7315 -4.7315 -4.2411 -4.2411 -3.5923 -3.5923 -2.7733 -2.7733 -2.6717 -2.6717 -2.2026 -2.2026 -1.8921 -1.8921 -1.6974 -1.6974 -1.5094 -1.5094 -0.4843 -0.4843 -0.2037 -0.2037 1.0273 1.0273 1.3061 1.3061 1.4601 1.4601 1.7465 1.7465 2.2559 2.2559 2.4331 2.4331 2.4538 2.4538 2.6057 2.6057 2.6455 2.6455 2.8067 2.8067 3.1171 3.1171 3.2551 3.2551 3.4461 3.4461 3.8989 3.8989 4.1525 4.1525 4.3056 4.3056 4.5303 4.5303 4.5573 4.5573 4.7500 4.7500 4.8134 4.8134 5.1389 5.1389 5.2416 5.2416 5.5499 5.5499 6.0098 6.0098 6.0934 6.0934 6.2510 6.2510 6.7270 6.7270 6.7871 6.7871 7.2813 7.2813 7.3814 7.3814 9.4132 9.4132 9.4856 9.4856 9.5373 9.5373 9.8967 9.8967 10.2967 10.2967 10.4897 10.4897 10.5025 10.5026 10.6691 10.6691 10.7012 10.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3851-0.0000 ( 11746 PWs) bands (ev): -6.0921 -6.0921 -5.6496 -5.6496 -5.1780 -5.1780 -4.8181 -4.8181 -4.4428 -4.4428 -3.9703 -3.9703 -2.7842 -2.7842 -2.5959 -2.5959 -2.3288 -2.3288 -2.0378 -2.0378 -1.4173 -1.4173 -1.2628 -1.2628 -0.4414 -0.4414 -0.1709 -0.1709 0.9608 0.9608 1.2684 1.2684 1.3247 1.3247 1.7826 1.7826 1.8007 1.8007 2.0206 2.0206 2.1209 2.1209 2.1659 2.1659 2.6834 2.6834 3.2428 3.2428 3.3702 3.3702 3.5201 3.5201 4.0142 4.0142 4.4628 4.4628 4.5760 4.5760 4.6757 4.6757 4.8347 4.8347 4.9967 4.9967 5.3157 5.3157 5.3709 5.3709 5.4747 5.4747 5.5433 5.5433 5.5711 5.5711 5.8552 5.8552 5.9255 5.9255 6.2130 6.2130 6.3030 6.3030 6.5193 6.5193 6.6842 6.6842 6.7127 6.7127 9.0344 9.0344 9.5014 9.5014 9.6213 9.6213 9.6671 9.6671 9.8680 9.8681 9.9321 9.9321 10.2186 10.2187 10.2289 10.2290 10.6596 10.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3851 0.1979 ( 11710 PWs) bands (ev): -5.9653 -5.9653 -5.6640 -5.6640 -5.3886 -5.3886 -5.1111 -5.1111 -4.0193 -4.0193 -3.7688 -3.7688 -2.7399 -2.7399 -2.6401 -2.6401 -2.1857 -2.1857 -1.9851 -1.9851 -1.7037 -1.7037 -1.6332 -1.6332 -0.5681 -0.5681 -0.4542 -0.4542 1.2823 1.2823 1.3046 1.3046 1.3926 1.3926 1.8474 1.8474 2.0473 2.0473 2.4373 2.4373 2.4863 2.4863 2.5705 2.5705 2.8187 2.8187 2.9229 2.9229 2.9725 2.9725 3.3888 3.3888 4.0264 4.0264 4.3078 4.3078 4.4813 4.4813 4.6046 4.6046 4.7416 4.7416 4.7696 4.7696 4.8374 4.8374 5.0163 5.0163 5.3099 5.3099 5.6299 5.6299 5.8508 5.8508 5.8744 5.8744 6.0528 6.0528 6.0986 6.0986 6.2580 6.2580 6.6382 6.6382 6.8328 6.8328 6.8364 6.8364 8.9916 8.9916 9.4211 9.4211 9.6093 9.6093 9.9054 9.9054 10.0865 10.0865 10.1823 10.1823 10.2724 10.2724 10.4573 10.4573 10.5830 10.5833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 11723 PWs) bands (ev): -6.3890 -6.3890 -5.4325 -5.4325 -5.1387 -5.1387 -4.8172 -4.8172 -4.4748 -4.4748 -3.1365 -3.1365 -3.1328 -3.1328 -2.9383 -2.9383 -2.3174 -2.3174 -2.0620 -2.0620 -1.5506 -1.5506 -1.3011 -1.3011 -0.1015 -0.1015 0.5648 0.5648 0.6623 0.6623 1.0808 1.0808 1.3425 1.3425 1.4185 1.4185 1.8312 1.8312 1.8516 1.8516 2.2382 2.2382 2.2840 2.2840 2.7671 2.7671 3.1180 3.1180 3.1477 3.1477 3.3289 3.3289 3.6644 3.6644 4.1490 4.1490 4.3186 4.3186 4.4187 4.4187 4.7348 4.7348 4.8238 4.8238 4.8667 4.8667 5.1702 5.1702 5.2679 5.2679 5.5284 5.5284 5.7957 5.7957 5.9481 5.9481 6.0096 6.0096 6.1834 6.1834 6.2504 6.2504 7.0484 7.0484 7.4318 7.4318 7.5067 7.5067 9.2356 9.2356 9.3850 9.3850 9.3981 9.3981 9.6474 9.6474 9.7902 9.7902 9.9916 9.9916 10.0697 10.0697 10.7025 10.7025 10.8605 10.8606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1979 ( 11697 PWs) bands (ev): -6.2510 -6.2510 -5.8556 -5.8556 -5.0199 -5.0199 -4.7092 -4.7092 -4.2250 -4.2250 -3.4611 -3.4611 -2.9716 -2.9716 -2.8873 -2.8873 -2.1554 -2.1554 -1.9845 -1.9845 -1.7449 -1.7449 -1.5778 -1.5778 -0.0504 -0.0504 0.1912 0.1912 0.5797 0.5797 0.8016 0.8016 1.6263 1.6263 1.7852 1.7852 1.8679 1.8679 2.2429 2.2429 2.3724 2.3724 2.7696 2.7696 2.8648 2.8648 3.0825 3.0825 3.3742 3.3742 3.4216 3.4216 3.5451 3.5451 3.8857 3.8857 3.9696 3.9696 4.3484 4.3484 4.4103 4.4103 4.6493 4.6493 4.7728 4.7728 4.8559 4.8559 5.1758 5.1758 5.3490 5.3490 5.8156 5.8156 5.8403 5.8403 6.0088 6.0088 6.3952 6.3952 6.5966 6.5966 6.9122 6.9122 7.3345 7.3345 7.3991 7.3991 9.2887 9.2887 9.7026 9.7026 9.7259 9.7259 9.8532 9.8532 10.0296 10.0296 10.4554 10.4554 10.6160 10.6161 10.6663 10.6663 10.7355 10.7355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1925-0.0000 ( 11710 PWs) bands (ev): -6.2846 -6.2846 -5.3456 -5.3456 -5.2687 -5.2687 -4.6858 -4.6858 -4.5626 -4.5626 -3.4445 -3.4445 -3.1015 -3.1015 -2.9257 -2.9257 -2.4224 -2.4224 -2.0573 -2.0573 -1.6282 -1.6282 -1.3103 -1.3103 -0.1804 -0.1804 0.3831 0.3831 0.9407 0.9407 0.9829 0.9829 1.2929 1.2929 1.4381 1.4381 2.0473 2.0473 2.0951 2.0951 2.3650 2.3650 2.5770 2.5770 2.8683 2.8683 3.0606 3.0606 3.1883 3.1883 3.5833 3.5833 3.6277 3.6277 3.9945 3.9945 4.0976 4.0976 4.3183 4.3183 4.5964 4.5964 4.8610 4.8610 5.1589 5.1589 5.4737 5.4737 5.5802 5.5802 5.6807 5.6807 6.0336 6.0336 6.0448 6.0448 6.0801 6.0801 6.1705 6.1705 6.2837 6.2837 6.7233 6.7233 7.0419 7.0419 7.2982 7.2982 8.7305 8.7305 9.2898 9.2898 9.4599 9.4599 9.6360 9.6360 9.7569 9.7569 9.9034 9.9034 10.0510 10.0510 10.4295 10.4295 10.5764 10.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1925 0.1979 ( 11717 PWs) bands (ev): -6.1487 -6.1487 -5.7618 -5.7618 -5.1230 -5.1230 -4.8053 -4.8053 -4.1533 -4.1533 -3.5344 -3.5344 -3.0513 -3.0513 -2.9066 -2.9066 -2.2724 -2.2724 -2.0142 -2.0142 -1.8250 -1.8250 -1.5989 -1.5989 -0.1953 -0.1953 0.0203 0.0203 0.8397 0.8397 1.0651 1.0651 1.5368 1.5368 1.6739 1.6739 2.0163 2.0163 2.3830 2.3830 2.6850 2.6850 2.7683 2.7683 2.9892 2.9892 3.1524 3.1524 3.2022 3.2022 3.4210 3.4210 3.6291 3.6291 3.7793 3.7793 4.2406 4.2406 4.4347 4.4347 4.5317 4.5317 4.7816 4.7816 4.9216 4.9216 5.0093 5.0093 5.3182 5.3182 5.4668 5.4668 5.7866 5.7866 5.8633 5.8633 6.1455 6.1455 6.2314 6.2314 6.5403 6.5403 6.5818 6.5818 7.0126 7.0126 7.2038 7.2038 9.1967 9.1967 9.4281 9.4282 9.7170 9.7170 9.9995 9.9995 10.0417 10.0417 10.1487 10.1487 10.3570 10.3570 10.4010 10.4010 10.6230 10.6231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3851-0.0000 ( 11719 PWs) bands (ev): -5.9941 -5.9941 -5.6010 -5.6010 -5.1097 -5.1097 -4.8060 -4.8060 -4.3621 -4.3621 -3.9113 -3.9113 -3.0966 -3.0966 -2.8678 -2.8678 -2.5455 -2.5455 -2.2685 -2.2685 -1.6249 -1.6249 -1.4559 -1.4559 -0.1031 -0.1031 0.1643 0.1643 0.9249 0.9249 1.1021 1.1021 1.3353 1.3353 1.5630 1.5630 2.1785 2.1785 2.2676 2.2676 2.4681 2.4681 2.7832 2.7832 2.9011 2.9011 3.1525 3.1525 3.5749 3.5749 3.8474 3.8474 3.9260 3.9260 4.1974 4.1974 4.2838 4.2838 4.6964 4.6964 4.7517 4.7517 4.9047 4.9047 5.1650 5.1650 5.3674 5.3674 5.4824 5.4824 5.7085 5.7085 5.7239 5.7239 5.9512 5.9512 5.9716 5.9716 6.2766 6.2766 6.3403 6.3403 6.5538 6.5538 6.7172 6.7172 6.8767 6.8767 9.0086 9.0086 9.0542 9.0542 9.2457 9.2457 9.7177 9.7177 9.7260 9.7260 9.7583 9.7583 10.0371 10.0371 10.3145 10.3145 10.4233 10.4233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3851 0.1979 ( 11720 PWs) bands (ev): -5.8677 -5.8677 -5.5787 -5.5787 -5.3503 -5.3503 -5.0873 -5.0873 -3.9622 -3.9622 -3.7261 -3.7261 -3.0400 -3.0400 -2.9211 -2.9211 -2.3689 -2.3689 -2.2314 -2.2314 -1.9007 -1.9007 -1.7751 -1.7751 -0.2439 -0.2439 -0.1441 -0.1441 1.1152 1.1152 1.2742 1.2742 1.5628 1.5628 1.7837 1.7837 2.0136 2.0136 2.1921 2.1921 2.9013 2.9013 3.0008 3.0008 3.0649 3.0649 3.2140 3.2140 3.4744 3.4744 3.7034 3.7034 4.0366 4.0366 4.1877 4.1877 4.4229 4.4229 4.5458 4.5458 4.6981 4.6981 4.9116 4.9116 4.9355 4.9355 5.1709 5.1709 5.3143 5.3143 5.5079 5.5079 5.6202 5.6202 5.7789 5.7789 6.0018 6.0018 6.1322 6.1322 6.2804 6.2804 6.5598 6.5598 6.6411 6.6411 6.8209 6.8209 9.1196 9.1196 9.2233 9.2233 9.4814 9.4814 9.6349 9.6349 9.8937 9.8937 9.9288 9.9288 10.1025 10.1025 10.3082 10.3082 10.3887 10.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 11740 PWs) bands (ev): -6.0428 -6.0428 -5.5597 -5.5597 -5.1512 -5.1512 -4.7810 -4.7810 -4.4226 -4.4226 -3.8166 -3.8166 -3.0871 -3.0871 -3.0788 -3.0788 -2.1939 -2.1939 -2.1115 -2.1115 -1.5007 -1.5007 -1.4494 -1.4494 0.1895 0.1895 0.3326 0.3326 0.5112 0.5112 0.5744 0.5744 1.2194 1.2194 1.2355 1.2355 1.8276 1.8276 2.1330 2.1330 2.3004 2.3004 2.3640 2.3640 3.0138 3.0138 3.4574 3.4574 3.6007 3.6007 3.9968 3.9968 4.2981 4.2981 4.3749 4.3749 4.3961 4.3961 4.4084 4.4084 4.6434 4.6434 5.0241 5.0241 5.2590 5.2590 5.3519 5.3519 5.5613 5.5613 5.6618 5.6618 5.7002 5.7002 5.7894 5.7894 6.0827 6.0827 6.2761 6.2761 6.5120 6.5120 6.7861 6.7861 6.9404 6.9404 7.3583 7.3583 8.9949 8.9949 9.1310 9.1310 9.3899 9.3899 9.4027 9.4027 9.9627 9.9628 10.2264 10.2264 10.2524 10.2524 10.4653 10.4653 10.5298 10.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1979 ( 11707 PWs) bands (ev): -5.9084 -5.9084 -5.5284 -5.5284 -5.4323 -5.4323 -5.0835 -5.0835 -3.9076 -3.9076 -3.4501 -3.4501 -3.2901 -3.2901 -3.1218 -3.1218 -2.1446 -2.1446 -2.0603 -2.0603 -1.7698 -1.7698 -1.7454 -1.7454 0.2015 0.2015 0.2844 0.2844 0.3383 0.3383 0.4445 0.4445 1.4605 1.4605 1.5443 1.5443 1.9000 1.9000 2.0834 2.0834 2.7421 2.7421 2.9270 2.9270 3.0755 3.0755 3.2950 3.2950 3.5145 3.5145 3.7932 3.7932 3.8560 3.8560 4.3621 4.3621 4.3799 4.3799 4.6907 4.6907 4.8093 4.8093 4.9739 4.9739 5.0337 5.0337 5.1081 5.1081 5.1479 5.1479 5.2217 5.2217 5.6670 5.6670 5.7575 5.7575 6.2876 6.2876 6.3705 6.3705 6.7233 6.7233 6.8019 6.8019 6.9776 6.9776 7.2508 7.2508 9.1996 9.1996 9.3125 9.3125 9.5782 9.5782 9.6222 9.6222 9.7768 9.7768 9.9049 9.9049 10.0843 10.0843 10.2738 10.2738 10.3774 10.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1925-0.0000 ( 11723 PWs) bands (ev): -5.9598 -5.9598 -5.5411 -5.5411 -5.0920 -5.0920 -4.7825 -4.7825 -4.3513 -4.3513 -3.8037 -3.8037 -3.2262 -3.2262 -3.1945 -3.1945 -2.4725 -2.4725 -2.3117 -2.3117 -1.6926 -1.6926 -1.5415 -1.5415 0.1837 0.1837 0.6123 0.6123 0.7407 0.7407 0.9683 0.9683 0.9854 0.9854 1.1505 1.1505 2.0992 2.0992 2.2806 2.2806 2.4096 2.4096 2.9522 2.9522 3.1008 3.1008 3.5120 3.5120 3.7578 3.7578 3.8372 3.8372 4.0172 4.0172 4.2865 4.2865 4.3779 4.3779 4.4326 4.4326 4.7502 4.7502 5.0832 5.0832 5.1997 5.1997 5.2739 5.2739 5.6600 5.6600 5.6845 5.6845 5.8543 5.8543 5.8719 5.8719 6.1052 6.1052 6.4511 6.4511 6.5314 6.5314 6.5641 6.5641 6.7335 6.7335 6.9845 6.9845 8.7505 8.7505 8.8544 8.8544 9.3866 9.3866 9.4632 9.4632 9.6211 9.6211 9.6807 9.6807 10.0188 10.0188 10.1791 10.1792 10.4190 10.4190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1925 0.1979 ( 11698 PWs) bands (ev): -5.8274 -5.8274 -5.4643 -5.4643 -5.4038 -5.4038 -5.0716 -5.0716 -3.8863 -3.8863 -3.4964 -3.4964 -3.3507 -3.3507 -3.2283 -3.2283 -2.3606 -2.3606 -2.2714 -2.2714 -1.9589 -1.9589 -1.8289 -1.8289 0.1670 0.1670 0.3529 0.3529 0.6616 0.6616 0.6903 0.6903 1.4410 1.4410 1.6556 1.6556 1.8756 1.8756 2.1082 2.1082 2.9418 2.9418 3.1079 3.1079 3.2612 3.2612 3.4951 3.4951 3.6218 3.6218 4.0952 4.0952 4.2032 4.2032 4.3541 4.3541 4.5201 4.5201 4.5677 4.5677 4.8030 4.8030 4.9046 4.9046 5.0446 5.0446 5.0639 5.0639 5.2117 5.2117 5.3023 5.3023 5.4507 5.4507 5.7576 5.7576 6.0863 6.0863 6.4119 6.4119 6.4297 6.4297 6.5665 6.5665 6.7194 6.7194 6.8685 6.8685 9.0290 9.0290 9.1579 9.1579 9.5023 9.5023 9.6286 9.6286 9.7490 9.7490 9.9130 9.9130 9.9897 9.9897 10.1982 10.1982 10.3489 10.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3851-0.0000 ( 11729 PWs) bands (ev): -5.7542 -5.7542 -5.5722 -5.5722 -4.9515 -4.9515 -4.8265 -4.8265 -4.1760 -4.1760 -3.9382 -3.9382 -3.3411 -3.3411 -3.2148 -3.2148 -2.8996 -2.8996 -2.7071 -2.7071 -1.8772 -1.8772 -1.7906 -1.7906 0.4022 0.4022 0.7447 0.7447 0.9518 0.9518 1.0157 1.0157 1.0367 1.0367 1.3280 1.3280 2.2900 2.2900 2.6650 2.6650 3.2134 3.2134 3.2286 3.2286 3.4443 3.4443 3.6288 3.6288 3.7168 3.7168 3.8615 3.8615 4.1534 4.1534 4.3295 4.3295 4.4544 4.4544 4.5667 4.5667 4.7633 4.7633 5.1682 5.1682 5.2047 5.2047 5.2699 5.2699 5.4577 5.4577 5.6494 5.6494 5.7276 5.7276 5.8482 5.8482 5.9739 5.9739 5.9965 5.9965 6.0866 6.0866 6.1679 6.1679 6.6943 6.6943 6.9365 6.9365 8.4096 8.4096 8.4357 8.4357 9.2138 9.2138 9.5613 9.5614 9.5772 9.5772 9.7563 9.7563 9.9228 9.9228 9.9419 9.9419 10.2224 10.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3851 0.1979 ( 11709 PWs) bands (ev): -5.6284 -5.6284 -5.4571 -5.4571 -5.2585 -5.2585 -5.1041 -5.1041 -3.8460 -3.8460 -3.6952 -3.6952 -3.3929 -3.3929 -3.3536 -3.3536 -2.6200 -2.6200 -2.5843 -2.5843 -2.0925 -2.0925 -2.0182 -2.0182 0.1300 0.1300 0.2548 0.2548 0.7409 0.7409 0.8268 0.8268 1.8713 1.8713 1.9902 1.9902 2.1277 2.1277 2.4308 2.4308 3.3022 3.3022 3.3997 3.3997 3.5411 3.5411 3.8627 3.8627 3.9427 3.9427 4.0492 4.0492 4.2520 4.2520 4.4413 4.4413 4.6098 4.6098 4.6964 4.6964 4.8478 4.8478 4.9811 4.9811 5.0507 5.0507 5.1649 5.1649 5.2672 5.2672 5.4039 5.4039 5.5876 5.5876 5.6770 5.6770 5.7423 5.7423 5.8656 5.8656 6.0325 6.0325 6.0622 6.0622 6.3109 6.3109 6.3971 6.3971 8.6823 8.6823 8.7490 8.7490 9.1656 9.1656 9.3404 9.3404 9.4295 9.4295 9.6145 9.6145 9.8958 9.8958 9.9995 9.9995 10.3531 10.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1225 ev ! total energy = -234.85611593 Ry Harris-Foulkes estimate = -234.85611593 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 55.86000646 Ry hartree contribution = 16.88654568 Ry xc contribution = -88.00068648 Ry ewald contribution = -219.60198159 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlSiP3.save init_run : 5.56s CPU 5.69s WALL ( 1 calls) electrons : 139.04s CPU 139.94s WALL ( 1 calls) Called by init_run: wfcinit : 4.85s CPU 4.91s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 119.94s CPU 120.70s WALL ( 10 calls) sum_band : 16.64s CPU 16.74s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.04s WALL ( 10 calls) newd : 2.59s CPU 2.63s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.80s WALL ( 378 calls) cegterg : 108.20s CPU 108.93s WALL ( 180 calls) Called by sum_band: sum_band:bec : 4.25s CPU 4.23s WALL ( 180 calls) addusdens : 1.10s CPU 1.10s WALL ( 10 calls) Called by *egterg: h_psi : 66.10s CPU 66.61s WALL ( 909 calls) s_psi : 14.54s CPU 14.64s WALL ( 909 calls) g_psi : 0.10s CPU 0.15s WALL ( 711 calls) cdiaghg : 18.66s CPU 18.85s WALL ( 873 calls) cegterg:over : 4.73s CPU 4.74s WALL ( 711 calls) cegterg:upda : 4.07s CPU 3.98s WALL ( 711 calls) cegterg:last : 1.21s CPU 1.26s WALL ( 180 calls) cdiaghg:chol : 1.21s CPU 1.16s WALL ( 873 calls) cdiaghg:inve : 0.83s CPU 0.86s WALL ( 873 calls) cdiaghg:para : 1.55s CPU 1.57s WALL ( 1746 calls) Called by h_psi: h_psi:vloc : 41.13s CPU 41.61s WALL ( 909 calls) h_psi:vnl : 24.74s CPU 24.78s WALL ( 909 calls) add_vuspsi : 13.43s CPU 13.39s WALL ( 909 calls) General routines calbec : 14.91s CPU 15.05s WALL ( 1089 calls) fft : 0.06s CPU 0.07s WALL ( 192 calls) fftw : 45.39s CPU 45.93s WALL ( 266836 calls) Parallel routines fft_scatter : 15.12s CPU 15.38s WALL ( 267028 calls) PWSCF : 2m30.28s CPU 2m33.45s WALL This run was terminated on: 19:17:54 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=