Program PWSCF v.5.1.1 starts on 12Oct2015 at 0:39: 1 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.rel-pbe-dn-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 30 21 6 1554 895 138 Max 31 22 7 1561 918 142 Sum 1483 1027 301 74759 43485 6695 bravais-lattice index = 14 lattice parameter (alat) = 8.7967 a.u. unit-cell volume = 966.0002 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 276.0000 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)= 8.796674 celldm(2)= 1.000000 celldm(3)= 1.638668 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 1.638668 ) 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 0.610252 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Sn 14.00 118.71000 Sn( 1.00) Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( -0.8193340 ) 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 ) ( -0.8193340 ) 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 ) ( -0.8193340 ) 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 ) ( -0.8193340 ) 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 ) ( -0.8193340 ) 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 ) ( -0.8193340 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2034172), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2034172), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2034172), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2034172), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2034172), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2034172), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2034172), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 74759 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 43485 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 238, 86) NL pseudopotentials 0.37 Mb ( 119, 204) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1557) G-vector shells 0.01 Mb ( 668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 238, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 71.98127, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 503.5 secs per-process dynamical memory: 48.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.30E-05, avg # of iterations = 7.9 total cpu time spent up to now is 611.8 secs total energy = -772.85546629 Ry Harris-Foulkes estimate = -772.86459774 Ry estimated scf accuracy < 0.04387832 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 619.8 secs total energy = -772.85647624 Ry Harris-Foulkes estimate = -772.85776650 Ry estimated scf accuracy < 0.01420540 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 4.7 total cpu time spent up to now is 633.7 secs total energy = -772.85862280 Ry Harris-Foulkes estimate = -772.85868628 Ry estimated scf accuracy < 0.00352796 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 2.1 total cpu time spent up to now is 642.9 secs total energy = -772.85894941 Ry Harris-Foulkes estimate = -772.85876649 Ry estimated scf accuracy < 0.00101925 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.8 total cpu time spent up to now is 654.1 secs total energy = -772.85905290 Ry Harris-Foulkes estimate = -772.85908810 Ry estimated scf accuracy < 0.00007934 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.0 total cpu time spent up to now is 666.4 secs total energy = -772.85907456 Ry Harris-Foulkes estimate = -772.85907050 Ry estimated scf accuracy < 0.00001394 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.9 total cpu time spent up to now is 677.8 secs total energy = -772.85907612 Ry Harris-Foulkes estimate = -772.85907708 Ry estimated scf accuracy < 0.00000225 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-09, avg # of iterations = 4.9 total cpu time spent up to now is 692.5 secs total energy = -772.85907691 Ry Harris-Foulkes estimate = -772.85907738 Ry estimated scf accuracy < 0.00000110 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 3.9 total cpu time spent up to now is 703.3 secs total energy = -772.85907707 Ry Harris-Foulkes estimate = -772.85907709 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.31E-11, avg # of iterations = 4.7 total cpu time spent up to now is 717.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5383 PWs) bands (ev): -31.6403 -31.6403 -31.6332 -31.6332 -12.9565 -12.9565 -12.9220 -12.9220 -12.6125 -12.6125 -12.5745 -12.5745 -12.5503 -12.5503 -12.5359 -12.5359 -12.0521 -12.0521 -12.0479 -12.0479 -12.0312 -12.0312 -12.0274 -12.0274 -11.0262 -11.0262 -11.0213 -11.0213 -11.0204 -11.0204 -11.0097 -11.0097 -11.0067 -11.0067 -11.0060 -11.0060 0.2808 0.2808 1.3527 1.3527 1.9802 1.9802 1.9986 1.9986 2.0542 2.0542 2.1897 2.1897 2.3115 2.3115 2.3185 2.3185 2.3922 2.3922 2.4138 2.4138 2.4276 2.4276 2.7545 2.7545 5.0216 5.0216 8.3842 8.3842 8.5988 8.5988 9.9565 9.9565 9.9675 9.9675 10.2793 10.2793 10.4865 10.4865 10.6618 10.6618 10.7727 10.7727 10.7955 10.7955 11.4189 11.4190 11.4829 11.4829 11.5083 11.5083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2034 ( 5444 PWs) bands (ev): -31.6385 -31.6385 -31.6350 -31.6350 -12.9463 -12.9463 -12.9291 -12.9291 -12.5956 -12.5956 -12.5688 -12.5688 -12.5574 -12.5574 -12.5567 -12.5567 -12.0457 -12.0457 -12.0436 -12.0436 -12.0353 -12.0353 -12.0334 -12.0334 -11.0246 -11.0246 -11.0220 -11.0220 -11.0168 -11.0168 -11.0096 -11.0096 -11.0095 -11.0095 -11.0079 -11.0079 0.5158 0.5158 1.0614 1.0614 1.9845 1.9845 1.9938 1.9938 2.0682 2.0682 2.1313 2.1313 2.3130 2.3130 2.3162 2.3162 2.4005 2.4005 2.4183 2.4183 2.4264 2.4264 2.5228 2.5228 6.0993 6.0993 8.1994 8.1994 8.6577 8.6577 8.8803 8.8803 9.4163 9.4163 9.6701 9.6701 10.2092 10.2092 10.8193 10.8193 10.9943 10.9943 11.0234 11.0234 11.5326 11.5326 11.5951 11.5951 12.0536 12.0536 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 0.9895 0.9895 0.0000 0.0000 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 ( 5431 PWs) bands (ev): -31.6401 -31.6401 -31.6330 -31.6330 -12.9586 -12.9568 -12.9257 -12.9232 -12.6147 -12.6123 -12.5742 -12.5739 -12.5557 -12.5546 -12.5403 -12.5344 -12.0525 -12.0520 -12.0454 -12.0391 -12.0359 -12.0328 -12.0322 -12.0293 -11.0265 -11.0244 -11.0215 -11.0213 -11.0181 -11.0178 -11.0111 -11.0093 -11.0076 -11.0075 -11.0071 -11.0054 0.5170 0.5191 1.4143 1.4405 1.9951 1.9976 2.0067 2.0133 2.0467 2.0686 2.1430 2.2381 2.3200 2.3217 2.3334 2.3398 2.3952 2.3953 2.4147 2.4174 2.4206 2.4259 2.7868 2.8291 5.1850 5.2217 7.1202 7.1989 8.1276 8.1298 8.3356 8.3423 9.2052 9.2165 9.5743 9.6090 10.5754 10.6476 10.7499 10.7789 11.3671 11.3882 11.6311 11.6316 11.7625 11.7915 12.1933 12.1948 12.2637 12.2992 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 0.9999 0.0000 0.0000 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 0.2034 ( 5428 PWs) bands (ev): -31.6383 -31.6383 -31.6347 -31.6347 -12.9487 -12.9467 -12.9323 -12.9299 -12.5986 -12.5952 -12.5706 -12.5695 -12.5625 -12.5595 -12.5574 -12.5554 -12.0496 -12.0480 -12.0425 -12.0400 -12.0387 -12.0357 -12.0321 -12.0318 -11.0254 -11.0237 -11.0229 -11.0219 -11.0156 -11.0152 -11.0116 -11.0112 -11.0081 -11.0081 -11.0075 -11.0065 0.7313 0.7355 1.1972 1.2123 1.9973 2.0008 2.0033 2.0093 2.0558 2.0894 2.1005 2.1766 2.3206 2.3216 2.3326 2.3364 2.3985 2.4008 2.4115 2.4141 2.4309 2.4441 2.5382 2.5763 6.0685 6.1196 7.3909 7.4189 7.5106 7.5957 8.5296 8.5319 8.7378 8.8437 9.0038 9.0282 10.4610 10.4797 10.7667 10.7944 11.4828 11.4862 11.7721 11.7906 11.8543 11.8559 11.9766 12.0108 12.4667 12.4930 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 0.0000 0.0000 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 0.3849-0.0000 ( 5421 PWs) bands (ev): -31.6396 -31.6396 -31.6325 -31.6325 -12.9609 -12.9590 -12.9303 -12.9277 -12.6166 -12.6143 -12.5734 -12.5718 -12.5654 -12.5636 -12.5421 -12.5382 -12.0506 -12.0487 -12.0469 -12.0424 -12.0410 -12.0364 -12.0285 -12.0284 -11.0257 -11.0238 -11.0220 -11.0211 -11.0163 -11.0161 -11.0113 -11.0113 -11.0070 -11.0070 -11.0053 -11.0046 1.1140 1.1165 1.5367 1.5744 2.0201 2.0372 2.0376 2.0637 2.0716 2.1015 2.1341 2.2590 2.3591 2.3686 2.3710 2.3736 2.4064 2.4109 2.4206 2.4213 2.4395 2.4452 2.9678 3.0166 4.8527 4.9101 6.2290 6.2338 6.5089 6.6298 8.0419 8.0486 8.3384 8.3684 8.6019 8.6330 9.8090 9.8354 10.8694 10.8713 11.7111 11.7307 12.1005 12.1032 12.2253 12.2274 12.9102 12.9127 13.0873 13.0877 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 0.0035 0.0005 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 0.3849 0.2034 ( 5427 PWs) bands (ev): -31.6378 -31.6378 -31.6343 -31.6343 -12.9516 -12.9496 -12.9364 -12.9340 -12.6009 -12.5975 -12.5739 -12.5699 -12.5672 -12.5659 -12.5594 -12.5586 -12.0486 -12.0480 -12.0464 -12.0423 -12.0383 -12.0366 -12.0314 -12.0309 -11.0251 -11.0233 -11.0233 -11.0220 -11.0149 -11.0143 -11.0123 -11.0120 -11.0067 -11.0066 -11.0057 -11.0054 1.2480 1.2569 1.4666 1.4954 2.0224 2.0301 2.0462 2.0613 2.0769 2.1092 2.1427 2.2311 2.3607 2.3659 2.3667 2.3673 2.4068 2.4131 2.4146 2.4191 2.4778 2.5037 2.6948 2.7497 5.1052 5.1353 5.7361 5.7393 7.3328 7.4086 8.1347 8.1395 8.2885 8.2897 8.7587 8.7674 9.8652 9.8674 10.4314 10.4499 11.1995 11.2065 12.1845 12.1860 12.4147 12.4229 12.4289 12.4489 12.9311 12.9425 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 0.0001 0.0000 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 = 0.0000-0.5774 0.0000 ( 5426 PWs) bands (ev): -31.6393 -31.6393 -31.6323 -31.6323 -12.9612 -12.9612 -12.9313 -12.9313 -12.6165 -12.6165 -12.5724 -12.5724 -12.5683 -12.5683 -12.5418 -12.5418 -12.0525 -12.0525 -12.0465 -12.0465 -12.0373 -12.0373 -12.0261 -12.0261 -11.0254 -11.0254 -11.0216 -11.0216 -11.0173 -11.0173 -11.0088 -11.0088 -11.0065 -11.0065 -11.0046 -11.0046 1.4979 1.4979 1.5874 1.5874 2.0339 2.0339 2.0670 2.0670 2.1534 2.1534 2.2333 2.2333 2.3779 2.3779 2.3939 2.3939 2.4242 2.4242 2.4274 2.4274 2.6999 2.6999 2.9397 2.9397 4.2868 4.2868 5.3572 5.3572 7.0784 7.0784 7.8676 7.8676 7.9317 7.9317 8.1227 8.1227 9.4682 9.4682 10.8846 10.8846 11.7898 11.7898 12.5094 12.5094 12.5651 12.5651 12.8714 12.8714 13.0438 13.0440 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 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 = 0.0000-0.5774 0.2034 ( 5428 PWs) bands (ev): -31.6376 -31.6376 -31.6341 -31.6341 -12.9521 -12.9521 -12.9372 -12.9372 -12.6002 -12.6002 -12.5726 -12.5726 -12.5692 -12.5692 -12.5610 -12.5610 -12.0484 -12.0484 -12.0423 -12.0423 -12.0401 -12.0401 -12.0312 -12.0312 -11.0242 -11.0242 -11.0222 -11.0222 -11.0156 -11.0156 -11.0113 -11.0113 -11.0058 -11.0058 -11.0049 -11.0049 1.5377 1.5377 1.5825 1.5825 2.0381 2.0381 2.0538 2.0538 2.1776 2.1776 2.2180 2.2180 2.3773 2.3773 2.3851 2.3851 2.4234 2.4234 2.4286 2.4286 2.7605 2.7605 2.8970 2.8970 4.3181 4.3181 4.8250 4.8250 7.7364 7.7364 7.9815 7.9815 8.0396 8.0396 8.5570 8.5570 9.8205 9.8205 10.2705 10.2705 10.9925 10.9925 11.8033 11.8033 12.6724 12.6724 12.9150 12.9150 12.9571 12.9571 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 0.0015 0.0015 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 = 0.1667 0.2887-0.0000 ( 5432 PWs) bands (ev): -31.6397 -31.6397 -31.6327 -31.6326 -12.9604 -12.9583 -12.9293 -12.9264 -12.6163 -12.6136 -12.5737 -12.5723 -12.5621 -12.5620 -12.5423 -12.5370 -12.0512 -12.0494 -12.0433 -12.0406 -12.0393 -12.0351 -12.0340 -12.0290 -11.0262 -11.0228 -11.0218 -11.0216 -11.0153 -11.0147 -11.0131 -11.0121 -11.0083 -11.0065 -11.0060 -11.0047 0.9393 0.9426 1.5099 1.5501 2.0131 2.0233 2.0310 2.0475 2.0508 2.0837 2.1378 2.2656 2.3372 2.3495 2.3651 2.3676 2.3965 2.4044 2.4168 2.4222 2.4276 2.4345 2.9120 2.9626 5.1510 5.2255 6.5453 6.6672 6.7095 6.7267 7.4801 7.4873 8.3559 8.3624 9.0596 9.0934 10.6162 10.6500 11.1677 11.1888 11.4798 11.4847 11.8488 11.8584 12.3162 12.3179 12.4812 12.5160 12.8427 12.8440 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 0.0000 0.0000 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 = 0.1667 0.2887 0.2034 ( 5420 PWs) bands (ev): -31.6379 -31.6379 -31.6344 -31.6344 -12.9510 -12.9487 -12.9355 -12.9328 -12.6007 -12.5968 -12.5733 -12.5709 -12.5660 -12.5633 -12.5583 -12.5575 -12.0500 -12.0499 -12.0440 -12.0418 -12.0379 -12.0362 -12.0324 -12.0295 -11.0258 -11.0242 -11.0218 -11.0217 -11.0148 -11.0146 -11.0120 -11.0120 -11.0077 -11.0065 -11.0063 -11.0056 1.1038 1.1123 1.4032 1.4318 2.0161 2.0214 2.0399 2.0478 2.0504 2.0861 2.1355 2.2266 2.3404 2.3471 2.3628 2.3630 2.3995 2.4014 2.4134 2.4172 2.4543 2.4765 2.6300 2.6853 5.5469 5.5942 6.2419 6.2530 7.2643 7.3683 7.6706 7.6823 8.1251 8.1321 8.8383 8.8800 10.5774 10.6024 11.0850 11.1013 11.1820 11.1943 11.8322 11.8383 12.0300 12.0403 12.9277 12.9749 12.9975 13.0042 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 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 5419 PWs) bands (ev): -31.6393 -31.6393 -31.6323 -31.6323 -12.9617 -12.9606 -12.9319 -12.9304 -12.6172 -12.6158 -12.5739 -12.5722 -12.5673 -12.5663 -12.5445 -12.5413 -12.0516 -12.0509 -12.0466 -12.0428 -12.0386 -12.0366 -12.0292 -12.0283 -11.0263 -11.0236 -11.0220 -11.0209 -11.0165 -11.0153 -11.0113 -11.0105 -11.0071 -11.0055 -11.0046 -11.0046 1.4511 1.4551 1.5940 1.6334 2.0338 2.0384 2.0512 2.0696 2.0916 2.1370 2.2368 2.2938 2.3736 2.3785 2.3839 2.3959 2.4095 2.4241 2.4258 2.4278 2.5790 2.6029 3.0747 3.1085 4.5294 4.5633 5.4336 5.4499 6.5829 6.6689 7.1735 7.2765 7.7900 7.7935 8.2364 8.2756 10.6712 10.7141 11.1998 11.2425 11.9073 11.9517 12.2400 12.2584 12.3363 12.3799 12.6032 12.6062 12.6564 12.6728 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 0.0000 0.0000 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 = 0.1667 0.4811 0.2034 ( 5423 PWs) bands (ev): -31.6376 -31.6376 -31.6341 -31.6341 -12.9528 -12.9516 -12.9378 -12.9364 -12.6018 -12.5998 -12.5758 -12.5750 -12.5676 -12.5644 -12.5619 -12.5595 -12.0512 -12.0501 -12.0451 -12.0440 -12.0375 -12.0355 -12.0315 -12.0297 -11.0255 -11.0241 -11.0218 -11.0214 -11.0153 -11.0149 -11.0121 -11.0110 -11.0067 -11.0056 -11.0052 -11.0048 1.5049 1.5102 1.5898 1.6170 2.0362 2.0411 2.0478 2.0604 2.1094 2.1312 2.2474 2.2784 2.3736 2.3757 2.3853 2.3905 2.4117 2.4163 2.4247 2.4271 2.6711 2.6762 2.9138 2.9451 4.6037 4.6211 5.0441 5.0497 6.8928 6.9331 7.4520 7.4583 7.8898 7.9613 8.6695 8.6870 10.4599 10.4763 10.6925 10.7241 11.7758 11.8225 12.0176 12.0374 12.3484 12.3653 12.6273 12.6351 12.9418 12.9491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5424 PWs) bands (ev): -31.6392 -31.6392 -31.6322 -31.6322 -12.9617 -12.9617 -12.9322 -12.9322 -12.6169 -12.6169 -12.5762 -12.5731 -12.5657 -12.5654 -12.5454 -12.5454 -12.0526 -12.0526 -12.0424 -12.0424 -12.0365 -12.0365 -12.0342 -12.0286 -11.0262 -11.0232 -11.0216 -11.0216 -11.0151 -11.0151 -11.0119 -11.0119 -11.0052 -11.0052 -11.0048 -11.0048 1.5668 1.5668 1.6420 1.6944 2.0391 2.0391 2.0594 2.0594 2.0833 2.1495 2.3094 2.3094 2.3803 2.3803 2.3982 2.3982 2.4039 2.4283 2.4283 2.4299 2.9375 2.9375 3.0030 3.0328 4.7304 4.7839 4.8340 4.8340 5.8548 5.8548 7.4433 7.4433 7.7172 7.8072 7.8072 7.8312 11.4978 11.4978 11.6344 11.7522 11.7522 11.7753 11.8465 11.8465 12.1557 12.2164 12.2357 12.2357 13.2018 13.2041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2034 ( 5430 PWs) bands (ev): -31.6375 -31.6375 -31.6340 -31.6340 -12.9530 -12.9530 -12.9380 -12.9380 -12.6020 -12.6020 -12.5788 -12.5777 -12.5639 -12.5639 -12.5619 -12.5617 -12.0522 -12.0522 -12.0466 -12.0466 -12.0329 -12.0325 -12.0325 -12.0301 -11.0254 -11.0238 -11.0218 -11.0218 -11.0145 -11.0145 -11.0118 -11.0118 -11.0057 -11.0057 -11.0050 -11.0049 1.5808 1.5808 1.6701 1.6981 2.0413 2.0413 2.0576 2.0576 2.0984 2.1338 2.3015 2.3015 2.3835 2.3835 2.3987 2.3987 2.4064 2.4192 2.4271 2.4271 2.9544 2.9544 3.0281 3.0433 4.5706 4.5936 4.6527 4.6527 6.1632 6.1632 6.9385 6.9385 8.3182 8.3907 8.3916 8.3916 10.7625 10.8097 10.8097 10.8230 12.0736 12.0736 12.0937 12.0937 12.5189 12.5191 12.5913 12.5913 13.4083 13.4120 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 0.0000 0.0000 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 9.7319 ev ! total energy = -772.85907711 Ry Harris-Foulkes estimate = -772.85907710 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -320.03186624 Ry hartree contribution = 216.40584445 Ry xc contribution = -214.92516373 Ry ewald contribution = -454.30788647 Ry smearing contrib. (-TS) = -0.00000512 Ry convergence has been achieved in 10 iterations Writing output data file CaZnSn.save init_run : 6.62s CPU 28.80s WALL ( 1 calls) electrons : 193.08s CPU 214.45s WALL ( 1 calls) Called by init_run: wfcinit : 2.75s CPU 5.88s WALL ( 1 calls) potinit : 0.58s CPU 2.65s WALL ( 1 calls) Called by electrons: c_bands : 149.47s CPU 157.34s WALL ( 11 calls) sum_band : 37.66s CPU 48.17s WALL ( 11 calls) v_of_rho : 0.37s CPU 1.69s WALL ( 11 calls) v_h : 0.02s CPU 0.15s WALL ( 11 calls) v_xc : 0.33s CPU 1.10s WALL ( 11 calls) newd : 4.50s CPU 4.98s WALL ( 11 calls) mix_rho : 0.28s CPU 1.78s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 322 calls) cegterg : 144.87s CPU 152.25s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.60s WALL ( 154 calls) addusdens : 1.62s CPU 1.68s WALL ( 11 calls) Called by *egterg: h_psi : 63.96s CPU 69.29s WALL ( 858 calls) s_psi : 7.11s CPU 7.28s WALL ( 858 calls) g_psi : 0.10s CPU 0.10s WALL ( 690 calls) cdiaghg : 49.32s CPU 53.22s WALL ( 830 calls) cegterg:over : 11.19s CPU 11.37s WALL ( 690 calls) cegterg:upda : 2.32s CPU 2.46s WALL ( 690 calls) cegterg:last : 1.00s CPU 1.04s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 51.17s CPU 55.49s WALL ( 858 calls) h_psi:vnl : 12.73s CPU 13.68s WALL ( 858 calls) add_vuspsi : 5.24s CPU 5.50s WALL ( 858 calls) General routines calbec : 10.61s CPU 11.32s WALL ( 1012 calls) fft : 0.76s CPU 2.59s WALL ( 335 calls) ffts : 0.07s CPU 0.08s WALL ( 88 calls) fftw : 79.88s CPU 91.93s WALL ( 171304 calls) interpolate : 0.23s CPU 0.29s WALL ( 88 calls) Parallel routines fft_scatter : 66.17s CPU 73.58s WALL ( 171727 calls) PWSCF : 3m44.75s CPU 12m 8.78s WALL This run was terminated on: 0:51: 0 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=