Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:21:34 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 124 53 14 8784 2486 349 Max 125 54 15 8792 2517 354 Sum 8977 3885 1057 632717 180191 25315 bravais-lattice index = 14 lattice parameter (alat) = 15.1778 a.u. unit-cell volume = 2944.4962 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 15.177840 celldm(2)= 1.000000 celldm(3)= 0.942009 celldm(4)= 0.079562 celldm(5)= 0.079562 celldm(6)= 0.440135 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.440135 0.897932 0.000000 ) a(3) = ( 0.074949 0.046731 0.937860 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.490165 -0.055491 ) b(2) = ( 0.000000 1.113670 -0.055491 ) b(3) = ( 0.000000 0.000000 1.066258 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ga read from file: /users/gautes/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 I 7.00 126.90450 I( 1.00) Pd 18.00 106.42000 Pd( 1.00) Ga 13.00 69.72300 Ga( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3554192), wk = 0.0740741 k( 3) = ( 0.0000000 0.3712235 -0.0184970), wk = 0.0740741 k( 4) = ( 0.0000000 0.3712235 0.3369223), wk = 0.0740741 k( 5) = ( 0.0000000 0.3712235 -0.3739162), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1633884 -0.0184970), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1633884 0.3369223), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1633884 -0.3739162), wk = 0.0740741 k( 9) = ( 0.3333333 0.2078351 -0.0369940), wk = 0.0740741 k( 10) = ( 0.3333333 0.2078351 0.3184253), wk = 0.0740741 k( 11) = ( 0.3333333 0.2078351 -0.3924132), wk = 0.0740741 k( 12) = ( 0.3333333 -0.5346119 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.5346119 0.3554192), wk = 0.0740741 k( 14) = ( 0.3333333 -0.5346119 -0.3554192), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 632717 G-vectors FFT dimensions: ( 120, 120, 108) Smooth grid: 180191 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 630, 120) NL pseudopotentials 1.80 Mb ( 315, 374) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.07 Mb ( 8790) G-vector shells 0.07 Mb ( 8738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.61 Mb ( 630, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.37 Mb ( 374, 2, 120) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 99.99356, renormalised to 100.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 90.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 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 = 6.58E-04, avg # of iterations = 1.2 total cpu time spent up to now is 30.3 secs total energy = -868.56252832 Ry Harris-Foulkes estimate = -869.07452306 Ry estimated scf accuracy < 0.63910624 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 4.5 total cpu time spent up to now is 45.0 secs total energy = -866.66460729 Ry Harris-Foulkes estimate = -870.01618148 Ry estimated scf accuracy < 17.32518673 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 3.1 total cpu time spent up to now is 58.7 secs total energy = -868.93619882 Ry Harris-Foulkes estimate = -868.99561860 Ry estimated scf accuracy < 0.29585584 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.1 total cpu time spent up to now is 68.9 secs total energy = -868.93573616 Ry Harris-Foulkes estimate = -868.95550131 Ry estimated scf accuracy < 0.10680991 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.4 total cpu time spent up to now is 78.8 secs total energy = -868.93148465 Ry Harris-Foulkes estimate = -868.93965378 Ry estimated scf accuracy < 0.03491286 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 2.9 total cpu time spent up to now is 89.4 secs total energy = -868.93213449 Ry Harris-Foulkes estimate = -868.93366101 Ry estimated scf accuracy < 0.00529886 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-06, avg # of iterations = 5.3 total cpu time spent up to now is 102.8 secs total energy = -868.93258683 Ry Harris-Foulkes estimate = -868.93270860 Ry estimated scf accuracy < 0.00037178 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 114.2 secs total energy = -868.93263395 Ry Harris-Foulkes estimate = -868.93264459 Ry estimated scf accuracy < 0.00002775 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.2 total cpu time spent up to now is 125.9 secs total energy = -868.93263900 Ry Harris-Foulkes estimate = -868.93263969 Ry estimated scf accuracy < 0.00000210 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 2.5 total cpu time spent up to now is 138.1 secs total energy = -868.93263944 Ry Harris-Foulkes estimate = -868.93263948 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.7 total cpu time spent up to now is 150.8 secs total energy = -868.93263948 Ry Harris-Foulkes estimate = -868.93263948 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.7 total cpu time spent up to now is 163.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22593 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3063 -45.3063 -44.7252 -44.7252 -11.8805 -11.8805 -11.8805 -11.8805 -11.8631 -11.8631 -11.8622 -11.8622 -11.4672 -11.4672 -11.4663 -11.4663 -11.4001 -11.4001 -11.3990 -11.3990 -11.3776 -11.3776 -11.3767 -11.3767 -9.9432 -9.9432 -9.4605 -9.4605 -9.0941 -9.0941 -8.9976 -8.9976 -8.6234 -8.6234 -8.5372 -8.5372 -8.3281 -8.3281 -8.2942 -8.2942 -3.1902 -3.1902 -2.6812 -2.6812 -1.3438 -1.3438 -1.1154 -1.1154 -0.6465 -0.6465 -0.6217 -0.6217 -0.2689 -0.2689 -0.2659 -0.2659 0.0623 0.0623 0.2791 0.2791 0.5720 0.5720 0.7920 0.7920 0.8077 0.8077 1.2309 1.2309 1.3094 1.3094 1.3929 1.3929 1.5048 1.5048 1.7720 1.7720 1.8385 1.8385 1.9939 1.9939 2.0582 2.0582 2.2707 2.2707 2.2935 2.2935 2.5537 2.5537 2.6423 2.6423 2.8545 2.8545 3.0121 3.0121 3.0681 3.0681 4.3841 4.3841 5.2814 5.2814 5.5750 5.5750 7.2402 7.2402 7.4334 7.4334 7.8663 7.8663 8.0132 8.0132 8.3485 8.3485 8.3742 8.3742 8.5870 8.5870 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 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 0.3554 ( 22548 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3063 -45.3063 -44.7252 -44.7252 -11.8811 -11.8811 -11.8801 -11.8801 -11.8631 -11.8631 -11.8623 -11.8623 -11.4677 -11.4677 -11.4662 -11.4662 -11.4004 -11.4004 -11.3988 -11.3988 -11.3776 -11.3776 -11.3767 -11.3767 -9.8796 -9.8796 -9.5189 -9.5189 -9.0968 -9.0968 -8.9936 -8.9936 -8.6358 -8.6358 -8.5667 -8.5667 -8.3114 -8.3114 -8.2963 -8.2963 -3.1082 -3.1082 -2.7488 -2.7488 -1.3155 -1.3155 -1.0803 -1.0803 -0.7621 -0.7621 -0.5434 -0.5434 -0.3352 -0.3352 -0.0812 -0.0812 0.0866 0.0866 0.1906 0.1906 0.6576 0.6576 0.7765 0.7765 0.9558 0.9558 1.2183 1.2183 1.3870 1.3870 1.4354 1.4354 1.5789 1.5789 1.7608 1.7608 1.8103 1.8103 1.9310 1.9310 2.0895 2.0895 2.0999 2.0999 2.3434 2.3434 2.4217 2.4217 2.4994 2.4994 2.7578 2.7578 2.9305 2.9305 3.0396 3.0396 4.3457 4.3457 5.2335 5.2335 5.7441 5.7441 6.9496 6.9496 7.6107 7.6107 7.6823 7.6823 8.1934 8.1934 8.2128 8.2128 8.5518 8.5518 8.7765 8.7765 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 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 0.3712-0.0185 ( 22551 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8807 -11.8807 -11.8804 -11.8804 -11.8629 -11.8629 -11.8625 -11.8625 -11.4672 -11.4672 -11.4666 -11.4666 -11.4002 -11.4002 -11.3991 -11.3991 -11.3774 -11.3774 -11.3769 -11.3769 -9.8800 -9.8800 -9.5009 -9.5009 -9.1386 -9.1386 -9.0026 -9.0026 -8.5978 -8.5978 -8.5548 -8.5548 -8.3413 -8.3413 -8.2870 -8.2870 -3.0781 -3.0781 -2.7040 -2.7040 -1.2636 -1.2636 -1.1019 -1.1019 -0.6815 -0.6815 -0.6276 -0.6276 -0.2989 -0.2989 -0.1333 -0.1333 0.0837 0.0837 0.3562 0.3562 0.6182 0.6182 0.7481 0.7481 0.8794 0.8794 1.1296 1.1296 1.2547 1.2547 1.3849 1.3849 1.5769 1.5769 1.7122 1.7122 1.7691 1.7691 1.9694 1.9694 2.0521 2.0521 2.1580 2.1580 2.3063 2.3063 2.4563 2.4563 2.6171 2.6171 2.6498 2.6498 2.7539 2.7539 2.9340 2.9340 4.2682 4.2682 5.6423 5.6423 5.8060 5.8060 7.2148 7.2148 7.3979 7.3979 7.8676 7.8676 8.0066 8.0066 8.3857 8.3857 8.5828 8.5828 9.0893 9.0894 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 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 0.3712 0.3369 ( 22546 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3063 -45.3063 -44.7252 -44.7252 -11.8811 -11.8811 -11.8801 -11.8801 -11.8630 -11.8630 -11.8625 -11.8625 -11.4676 -11.4676 -11.4665 -11.4665 -11.4004 -11.4004 -11.3990 -11.3990 -11.3774 -11.3774 -11.3769 -11.3769 -9.8505 -9.8505 -9.4879 -9.4879 -9.1378 -9.1378 -9.0069 -9.0069 -8.6616 -8.6616 -8.5695 -8.5695 -8.3382 -8.3382 -8.2787 -8.2787 -3.0535 -3.0535 -2.6404 -2.6404 -1.2369 -1.2369 -1.1149 -1.1149 -0.6797 -0.6797 -0.6231 -0.6231 -0.1928 -0.1928 -0.0242 -0.0242 0.1392 0.1392 0.2966 0.2966 0.5815 0.5815 0.6816 0.6816 0.8266 0.8266 0.9596 0.9596 1.2964 1.2964 1.3846 1.3846 1.5870 1.5870 1.6508 1.6508 1.8036 1.8036 1.9701 1.9701 2.0658 2.0658 2.1979 2.1979 2.2966 2.2966 2.4077 2.4077 2.5662 2.5662 2.6567 2.6567 2.7610 2.7610 2.8895 2.8895 4.3055 4.3055 5.3623 5.3623 5.9557 5.9557 7.1202 7.1202 7.7262 7.7262 7.8279 7.8279 8.0485 8.0485 8.2463 8.2463 8.6268 8.6268 8.9694 8.9694 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 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 0.3712-0.3739 ( 22516 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8811 -11.8811 -11.8801 -11.8801 -11.8629 -11.8629 -11.8626 -11.8626 -11.4676 -11.4676 -11.4664 -11.4664 -11.4004 -11.4004 -11.3989 -11.3989 -11.3774 -11.3774 -11.3769 -11.3769 -9.8299 -9.8299 -9.5251 -9.5251 -9.1391 -9.1391 -9.0016 -9.0016 -8.6219 -8.6219 -8.5919 -8.5919 -8.3399 -8.3399 -8.2798 -8.2798 -3.0101 -3.0101 -2.7081 -2.7081 -1.2262 -1.2262 -1.0963 -1.0963 -0.7174 -0.7174 -0.5931 -0.5931 -0.2422 -0.2422 -0.0162 -0.0162 0.1004 0.1004 0.2933 0.2933 0.5470 0.5470 0.7160 0.7160 0.9220 0.9220 1.1271 1.1271 1.2289 1.2289 1.3869 1.3869 1.5879 1.5879 1.7173 1.7173 1.7850 1.7850 1.8768 1.8768 1.9798 1.9798 2.1706 2.1706 2.3356 2.3356 2.4358 2.4358 2.5262 2.5262 2.6430 2.6430 2.7749 2.7749 2.9216 2.9216 4.2602 4.2602 5.4406 5.4406 5.8993 5.8993 7.0187 7.0187 7.7632 7.7632 8.0151 8.0151 8.1187 8.1187 8.2313 8.2313 8.5985 8.5985 8.8585 8.8585 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 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 = 0.3333-0.1634-0.0185 ( 22551 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8807 -11.8807 -11.8804 -11.8804 -11.8629 -11.8629 -11.8625 -11.8625 -11.4672 -11.4672 -11.4666 -11.4666 -11.4002 -11.4002 -11.3991 -11.3991 -11.3774 -11.3774 -11.3769 -11.3769 -9.8800 -9.8800 -9.5009 -9.5009 -9.1386 -9.1386 -9.0026 -9.0026 -8.5978 -8.5978 -8.5548 -8.5548 -8.3413 -8.3413 -8.2870 -8.2870 -3.0781 -3.0781 -2.7040 -2.7040 -1.2636 -1.2636 -1.1019 -1.1019 -0.6815 -0.6815 -0.6276 -0.6276 -0.2989 -0.2989 -0.1333 -0.1333 0.0837 0.0837 0.3562 0.3562 0.6182 0.6182 0.7481 0.7481 0.8794 0.8794 1.1296 1.1296 1.2547 1.2547 1.3849 1.3849 1.5769 1.5769 1.7122 1.7122 1.7691 1.7691 1.9694 1.9694 2.0521 2.0521 2.1580 2.1580 2.3063 2.3063 2.4563 2.4563 2.6171 2.6171 2.6498 2.6498 2.7539 2.7539 2.9340 2.9340 4.2682 4.2682 5.6423 5.6423 5.8060 5.8060 7.2148 7.2148 7.3979 7.3979 7.8676 7.8676 8.0066 8.0066 8.3857 8.3857 8.5828 8.5828 9.0893 9.0894 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 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 = 0.3333-0.1634 0.3369 ( 22546 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3063 -45.3063 -44.7252 -44.7252 -11.8811 -11.8811 -11.8801 -11.8801 -11.8630 -11.8630 -11.8625 -11.8625 -11.4676 -11.4676 -11.4665 -11.4665 -11.4004 -11.4004 -11.3990 -11.3990 -11.3774 -11.3774 -11.3769 -11.3769 -9.8505 -9.8505 -9.4879 -9.4879 -9.1378 -9.1378 -9.0069 -9.0069 -8.6616 -8.6616 -8.5695 -8.5695 -8.3382 -8.3382 -8.2787 -8.2787 -3.0535 -3.0535 -2.6404 -2.6404 -1.2369 -1.2369 -1.1149 -1.1149 -0.6797 -0.6797 -0.6231 -0.6231 -0.1928 -0.1928 -0.0242 -0.0242 0.1392 0.1392 0.2966 0.2966 0.5815 0.5815 0.6816 0.6816 0.8266 0.8266 0.9596 0.9596 1.2964 1.2964 1.3846 1.3846 1.5870 1.5870 1.6508 1.6508 1.8036 1.8036 1.9701 1.9701 2.0658 2.0658 2.1979 2.1979 2.2966 2.2966 2.4077 2.4077 2.5662 2.5662 2.6567 2.6567 2.7610 2.7610 2.8895 2.8895 4.3055 4.3055 5.3623 5.3623 5.9557 5.9557 7.1202 7.1202 7.7262 7.7262 7.8279 7.8279 8.0485 8.0485 8.2463 8.2463 8.6268 8.6268 8.9694 8.9694 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 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 = 0.3333-0.1634-0.3739 ( 22516 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8811 -11.8811 -11.8801 -11.8801 -11.8629 -11.8629 -11.8626 -11.8626 -11.4676 -11.4676 -11.4664 -11.4664 -11.4004 -11.4004 -11.3989 -11.3989 -11.3774 -11.3774 -11.3769 -11.3769 -9.8299 -9.8299 -9.5251 -9.5251 -9.1391 -9.1391 -9.0016 -9.0016 -8.6219 -8.6219 -8.5919 -8.5919 -8.3399 -8.3399 -8.2798 -8.2798 -3.0101 -3.0101 -2.7081 -2.7081 -1.2262 -1.2262 -1.0963 -1.0963 -0.7174 -0.7174 -0.5931 -0.5931 -0.2422 -0.2422 -0.0162 -0.0162 0.1004 0.1004 0.2933 0.2933 0.5470 0.5470 0.7160 0.7160 0.9220 0.9220 1.1271 1.1271 1.2289 1.2289 1.3869 1.3869 1.5879 1.5879 1.7173 1.7173 1.7850 1.7850 1.8768 1.8768 1.9798 1.9798 2.1706 2.1706 2.3356 2.3356 2.4358 2.4358 2.5262 2.5262 2.6430 2.6430 2.7749 2.7749 2.9216 2.9216 4.2602 4.2602 5.4406 5.4406 5.8993 5.8993 7.0187 7.0187 7.7632 7.7632 8.0151 8.0151 8.1187 8.1187 8.2313 8.2313 8.5985 8.5985 8.8585 8.8585 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 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 = 0.3333 0.2078-0.0370 ( 22528 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8812 -11.8812 -11.8800 -11.8800 -11.8631 -11.8631 -11.8623 -11.8623 -11.4680 -11.4680 -11.4659 -11.4659 -11.4002 -11.4002 -11.3989 -11.3989 -11.3778 -11.3778 -11.3766 -11.3766 -9.8518 -9.8518 -9.5455 -9.5455 -9.1282 -9.1282 -8.9639 -8.9639 -8.6106 -8.6106 -8.5792 -8.5792 -8.4031 -8.4031 -8.2270 -8.2270 -3.0147 -3.0147 -2.7384 -2.7384 -1.3314 -1.3314 -1.0514 -1.0514 -0.7054 -0.7054 -0.6807 -0.6807 -0.2788 -0.2788 -0.1804 -0.1804 0.1050 0.1050 0.4122 0.4122 0.6592 0.6592 0.7538 0.7538 0.9759 0.9759 1.1302 1.1302 1.2937 1.2937 1.4440 1.4440 1.4936 1.4936 1.6563 1.6563 1.7517 1.7517 1.8444 1.8444 1.9534 1.9534 2.1675 2.1675 2.3318 2.3318 2.4087 2.4087 2.5616 2.5616 2.7160 2.7160 2.9670 2.9670 2.9938 2.9938 4.3422 4.3422 5.7030 5.7030 5.9019 5.9019 7.1949 7.1949 7.2761 7.2761 7.5423 7.5423 8.1251 8.1251 8.1940 8.1940 8.3990 8.3990 8.6751 8.6751 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 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 = 0.3333 0.2078 0.3184 ( 22526 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8809 -11.8809 -11.8803 -11.8803 -11.8633 -11.8633 -11.8622 -11.8622 -11.4677 -11.4677 -11.4664 -11.4664 -11.4002 -11.4002 -11.3991 -11.3991 -11.3777 -11.3777 -11.3767 -11.3767 -9.8520 -9.8520 -9.4843 -9.4843 -9.1228 -9.1228 -8.9687 -8.9687 -8.6955 -8.6955 -8.5872 -8.5872 -8.4007 -8.4007 -8.2318 -8.2318 -2.9899 -2.9899 -2.6339 -2.6339 -1.3287 -1.3287 -1.1116 -1.1116 -0.7707 -0.7707 -0.5878 -0.5878 -0.1561 -0.1561 0.0521 0.0521 0.2126 0.2126 0.3281 0.3281 0.5226 0.5226 0.6970 0.6970 0.7926 0.7926 0.9643 0.9643 1.2329 1.2329 1.3121 1.3121 1.5158 1.5158 1.6598 1.6598 1.8008 1.8008 1.9754 1.9754 2.0028 2.0028 2.1268 2.1268 2.3878 2.3878 2.4854 2.4854 2.6257 2.6257 2.7110 2.7110 2.8237 2.8237 2.9365 2.9365 4.3766 4.3766 5.4154 5.4154 5.9363 5.9363 7.3264 7.3264 7.3792 7.3792 7.7630 7.7630 7.9115 7.9115 8.2136 8.2136 8.5693 8.5693 8.6611 8.6611 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 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 = 0.3333 0.2078-0.3924 ( 22547 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8813 -11.8813 -11.8799 -11.8799 -11.8632 -11.8632 -11.8623 -11.8623 -11.4681 -11.4681 -11.4661 -11.4661 -11.4004 -11.4004 -11.3989 -11.3989 -11.3778 -11.3778 -11.3766 -11.3766 -9.8120 -9.8120 -9.5505 -9.5505 -9.1260 -9.1260 -8.9652 -8.9652 -8.6701 -8.6701 -8.5800 -8.5800 -8.4018 -8.4018 -8.2327 -8.2327 -2.9857 -2.9857 -2.6636 -2.6636 -1.3184 -1.3184 -1.0672 -1.0672 -0.7311 -0.7311 -0.6549 -0.6549 -0.3021 -0.3021 0.0092 0.0092 0.1748 0.1748 0.2961 0.2961 0.5712 0.5712 0.7498 0.7498 1.0018 1.0018 1.1569 1.1569 1.2577 1.2577 1.3830 1.3830 1.4300 1.4300 1.6102 1.6102 1.7914 1.7914 1.8545 1.8545 1.9600 1.9600 2.1506 2.1506 2.4193 2.4193 2.4737 2.4737 2.5299 2.5299 2.6853 2.6853 2.8762 2.8762 2.9480 2.9480 4.3390 4.3390 5.4341 5.4341 5.9033 5.9033 7.0767 7.0767 7.5040 7.5040 7.7526 7.7526 8.1962 8.1962 8.2696 8.2696 8.3828 8.3828 8.7846 8.7846 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 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 = 0.3333-0.5346 0.0000 ( 22530 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8812 -11.8812 -11.8800 -11.8800 -11.8630 -11.8630 -11.8625 -11.8625 -11.4678 -11.4678 -11.4661 -11.4661 -11.4003 -11.4003 -11.3990 -11.3990 -11.3776 -11.3776 -11.3768 -11.3768 -9.8257 -9.8257 -9.5466 -9.5466 -9.1647 -9.1647 -8.9826 -8.9826 -8.6143 -8.6143 -8.5527 -8.5527 -8.3880 -8.3880 -8.2431 -8.2431 -3.0253 -3.0253 -2.6884 -2.6884 -1.2700 -1.2700 -1.0812 -1.0812 -0.7303 -0.7303 -0.5932 -0.5932 -0.2527 -0.2527 -0.0655 -0.0655 0.0425 0.0425 0.3791 0.3791 0.5927 0.5927 0.7780 0.7780 0.9058 0.9058 1.1242 1.1242 1.2674 1.2674 1.3389 1.3389 1.5449 1.5449 1.6294 1.6294 1.8415 1.8415 1.9264 1.9264 1.9918 1.9918 2.1745 2.1745 2.2723 2.2723 2.3361 2.3361 2.5769 2.5769 2.6453 2.6453 2.7798 2.7798 2.8630 2.8630 4.2563 4.2563 5.7679 5.7679 5.9654 5.9654 6.9781 6.9781 7.5066 7.5066 7.7059 7.7059 8.2218 8.2218 8.3563 8.3563 8.6177 8.6177 9.0447 9.0447 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 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 = 0.3333-0.5346 0.3554 ( 22526 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8810 -11.8810 -11.8802 -11.8802 -11.8631 -11.8631 -11.8625 -11.8625 -11.4677 -11.4677 -11.4665 -11.4665 -11.4003 -11.4003 -11.3991 -11.3991 -11.3775 -11.3775 -11.3769 -11.3769 -9.8150 -9.8150 -9.5067 -9.5067 -9.1521 -9.1521 -8.9941 -8.9941 -8.6565 -8.6565 -8.5920 -8.5920 -8.3935 -8.3935 -8.2409 -8.2409 -2.9493 -2.9493 -2.6486 -2.6486 -1.2426 -1.2426 -1.1027 -1.1027 -0.7501 -0.7501 -0.5873 -0.5873 -0.1262 -0.1262 0.0789 0.0789 0.1662 0.1662 0.2905 0.2905 0.4661 0.4661 0.6301 0.6301 0.9033 0.9033 0.9816 0.9816 1.2016 1.2016 1.3515 1.3515 1.5342 1.5342 1.6461 1.6461 1.7424 1.7424 1.9636 1.9636 2.0457 2.0457 2.2146 2.2146 2.2949 2.2949 2.4061 2.4061 2.5254 2.5254 2.6266 2.6266 2.6904 2.6904 2.8935 2.8935 4.2844 4.2844 5.5645 5.5645 5.9731 5.9731 7.2182 7.2182 7.6584 7.6584 7.7398 7.7398 8.1675 8.1675 8.4805 8.4805 8.5837 8.5837 8.7291 8.7291 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 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 = 0.3333-0.5346-0.3554 ( 22526 PWs) bands (ev): -80.6577 -80.6577 -49.5235 -49.5235 -45.3062 -45.3062 -44.7252 -44.7252 -11.8810 -11.8810 -11.8802 -11.8802 -11.8631 -11.8631 -11.8625 -11.8625 -11.4677 -11.4677 -11.4665 -11.4665 -11.4003 -11.4003 -11.3991 -11.3991 -11.3775 -11.3775 -11.3769 -11.3769 -9.8150 -9.8150 -9.5067 -9.5067 -9.1521 -9.1521 -8.9941 -8.9941 -8.6565 -8.6565 -8.5920 -8.5920 -8.3935 -8.3935 -8.2409 -8.2409 -2.9493 -2.9493 -2.6486 -2.6486 -1.2426 -1.2426 -1.1027 -1.1027 -0.7501 -0.7501 -0.5873 -0.5873 -0.1262 -0.1262 0.0789 0.0789 0.1662 0.1662 0.2905 0.2905 0.4661 0.4661 0.6301 0.6301 0.9033 0.9033 0.9816 0.9816 1.2016 1.2016 1.3515 1.3515 1.5342 1.5342 1.6461 1.6461 1.7424 1.7424 1.9636 1.9636 2.0457 2.0457 2.2146 2.2146 2.2949 2.2949 2.4061 2.4061 2.5254 2.5254 2.6266 2.6266 2.6904 2.6904 2.8935 2.8935 4.2844 4.2844 5.5645 5.5645 5.9731 5.9731 7.2182 7.2182 7.6584 7.6584 7.7398 7.7398 8.1675 8.1675 8.4805 8.4805 8.5837 8.5837 8.7291 8.7291 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 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 the Fermi energy is 3.5040 ev ! total energy = -868.93263948 Ry Harris-Foulkes estimate = -868.93263948 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -622.93178115 Ry hartree contribution = 359.47018316 Ry xc contribution = -244.18128009 Ry ewald contribution = -361.28976140 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ga2PdI8.save init_run : 4.95s CPU 5.23s WALL ( 1 calls) electrons : 148.76s CPU 155.81s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 3.03s WALL ( 1 calls) potinit : 0.26s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 118.19s CPU 119.11s WALL ( 13 calls) sum_band : 24.46s CPU 27.17s WALL ( 13 calls) v_of_rho : 0.35s CPU 0.35s WALL ( 13 calls) v_h : 0.03s CPU 0.03s WALL ( 13 calls) v_xc : 0.32s CPU 0.32s WALL ( 13 calls) newd : 5.74s CPU 8.52s WALL ( 13 calls) mix_rho : 0.23s CPU 0.23s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.44s WALL ( 378 calls) cegterg : 110.63s CPU 111.51s WALL ( 182 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.39s WALL ( 182 calls) addusdens : 4.84s CPU 7.36s WALL ( 13 calls) Called by *egterg: h_psi : 75.08s CPU 75.91s WALL ( 695 calls) s_psi : 6.57s CPU 6.56s WALL ( 695 calls) g_psi : 0.12s CPU 0.13s WALL ( 499 calls) cdiaghg : 16.73s CPU 16.79s WALL ( 667 calls) cegterg:over : 4.82s CPU 4.86s WALL ( 499 calls) cegterg:upda : 3.81s CPU 3.80s WALL ( 499 calls) cegterg:last : 1.64s CPU 1.64s WALL ( 182 calls) cdiaghg:chol : 0.80s CPU 0.72s WALL ( 667 calls) cdiaghg:inve : 0.51s CPU 0.53s WALL ( 667 calls) cdiaghg:para : 1.03s CPU 1.12s WALL ( 1334 calls) Called by h_psi: h_psi:vloc : 60.90s CPU 61.67s WALL ( 695 calls) h_psi:vnl : 13.94s CPU 14.01s WALL ( 695 calls) add_vuspsi : 6.96s CPU 7.00s WALL ( 695 calls) General routines calbec : 9.70s CPU 9.75s WALL ( 877 calls) fft : 1.18s CPU 1.21s WALL ( 397 calls) ffts : 0.06s CPU 0.06s WALL ( 104 calls) fftw : 67.96s CPU 69.02s WALL ( 262156 calls) interpolate : 0.30s CPU 0.30s WALL ( 104 calls) Parallel routines fft_scatter : 40.99s CPU 41.69s WALL ( 262657 calls) PWSCF : 2m43.18s CPU 2m52.56s WALL This run was terminated on: 21:24:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=