Program PWSCF v.5.4.0 starts on 22Mar2017 at 0:30: 4 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 39 32 8 2905 2174 316 Max 40 33 9 2913 2202 329 Sum 2813 2317 645 209491 157505 23413 bravais-lattice index = 14 lattice parameter (alat) = 6.8552 a.u. unit-cell volume = 2126.3317 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.855170 celldm(2)= 2.317455 celldm(3)= 2.848164 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 2.317455 0.000000 ) a(3) = ( 0.000000 0.000000 2.848164 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.431508 -0.000000 ) b(3) = ( 0.000000 0.000000 0.351103 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Ge 4.00 72.64000 Ge( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 ) ( -1.4240820 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4240820 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1170345), wk = 0.0370370 k( 3) = ( 0.0000000 0.1438359 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1438359 0.1170345), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1170345), wk = 0.0740741 k( 7) = ( 0.1666667 0.1438359 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1438359 0.1170345), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1170345), wk = 0.0740741 k( 11) = ( 0.3333333 0.1438359 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1438359 0.1170345), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1170345), wk = 0.0370370 k( 15) = ( -0.5000000 0.1438359 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1438359 0.1170345), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 209491 G-vectors FFT dimensions: ( 40, 96, 120) Smooth grid: 157505 G-vectors FFT dimensions: ( 36, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 590, 86) NL pseudopotentials 1.42 Mb ( 295, 316) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2911) G-vector shells 0.01 Mb ( 1475) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.10 Mb ( 590, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.83 Mb ( 316, 2, 86) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 71.98226, renormalised to 72.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 2.5 total cpu time spent up to now is 26.3 secs total energy = -349.73409540 Ry Harris-Foulkes estimate = -349.91837086 Ry estimated scf accuracy < 0.36939107 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-04, avg # of iterations = 4.1 total cpu time spent up to now is 40.5 secs total energy = -349.75421166 Ry Harris-Foulkes estimate = -349.89586974 Ry estimated scf accuracy < 0.26625825 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 2.9 total cpu time spent up to now is 51.5 secs total energy = -349.80876835 Ry Harris-Foulkes estimate = -349.85452442 Ry estimated scf accuracy < 0.10943858 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 2.7 total cpu time spent up to now is 61.9 secs total energy = -349.83062662 Ry Harris-Foulkes estimate = -349.83709360 Ry estimated scf accuracy < 0.01519463 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 3.8 total cpu time spent up to now is 73.2 secs total energy = -349.83389328 Ry Harris-Foulkes estimate = -349.83447950 Ry estimated scf accuracy < 0.00123556 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 5.4 total cpu time spent up to now is 86.1 secs total energy = -349.83417500 Ry Harris-Foulkes estimate = -349.83419178 Ry estimated scf accuracy < 0.00003745 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-08, avg # of iterations = 3.1 total cpu time spent up to now is 97.6 secs total energy = -349.83419161 Ry Harris-Foulkes estimate = -349.83419710 Ry estimated scf accuracy < 0.00001406 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.1 total cpu time spent up to now is 107.8 secs total energy = -349.83419504 Ry Harris-Foulkes estimate = -349.83419499 Ry estimated scf accuracy < 0.00000061 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-10, avg # of iterations = 3.0 total cpu time spent up to now is 118.8 secs total energy = -349.83419526 Ry Harris-Foulkes estimate = -349.83419531 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.4 total cpu time spent up to now is 128.9 secs total energy = -349.83419532 Ry Harris-Foulkes estimate = -349.83419533 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 2.9 total cpu time spent up to now is 140.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19679 PWs) bands (ev): -46.8917 -46.8917 -46.8917 -46.8917 -18.9381 -18.9381 -18.9380 -18.9380 -18.7659 -18.7659 -18.7659 -18.7659 -18.7519 -18.7519 -18.7518 -18.7518 -8.4003 -8.4003 -7.7290 -7.7290 -7.3044 -7.3044 -6.2592 -6.2592 -6.0745 -6.0745 -5.8811 -5.8811 -3.4911 -3.4911 -2.4352 -2.4352 -1.8800 -1.8800 -1.3143 -1.3143 -0.8968 -0.8968 -0.6076 -0.6076 1.0173 1.0173 1.5643 1.5643 2.2191 2.2191 2.3669 2.3669 2.6114 2.6114 2.7939 2.7939 3.1561 3.1561 3.1755 3.1755 3.5884 3.5884 3.7602 3.7602 3.8459 3.8459 3.9745 3.9745 4.1660 4.1660 4.1946 4.1946 4.2462 4.2462 4.2911 4.2911 6.2839 6.2839 6.5232 6.5232 6.5753 6.5753 6.8166 6.8166 7.2146 7.2146 7.3624 7.3624 7.7223 7.7223 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 0.0000 0.1170 ( 19683 PWs) bands (ev): -46.8917 -46.8917 -46.8917 -46.8917 -18.9381 -18.9381 -18.9381 -18.9381 -18.7659 -18.7659 -18.7659 -18.7659 -18.7519 -18.7519 -18.7518 -18.7518 -8.3004 -8.3004 -8.0191 -8.0191 -6.9294 -6.9294 -6.4605 -6.4605 -6.0325 -6.0325 -5.9393 -5.9393 -3.2807 -3.2807 -2.8212 -2.8212 -1.4483 -1.4483 -1.3077 -1.3077 -0.9367 -0.9367 -0.9352 -0.9352 1.4479 1.4479 1.4926 1.4926 2.3081 2.3081 2.3841 2.3841 2.5520 2.5520 2.5983 2.5983 3.1068 3.1068 3.2161 3.2161 3.4260 3.4260 3.4543 3.4543 3.7649 3.7649 3.8158 3.8158 4.2007 4.2007 4.2193 4.2193 4.6124 4.6124 4.6640 4.6640 6.1777 6.1777 6.2221 6.2221 6.9223 6.9223 6.9404 6.9404 7.2202 7.2202 7.2907 7.2907 7.7057 7.7057 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 0.1438-0.0000 ( 19622 PWs) bands (ev): -46.8917 -46.8917 -46.8917 -46.8917 -18.9381 -18.9381 -18.9380 -18.9380 -18.7659 -18.7659 -18.7658 -18.7658 -18.7519 -18.7519 -18.7518 -18.7518 -8.3785 -8.3785 -7.7533 -7.7532 -7.2950 -7.2949 -6.2705 -6.2702 -6.0806 -6.0794 -5.9174 -5.9160 -3.4671 -3.4669 -2.3836 -2.3829 -1.8292 -1.8275 -1.2975 -1.2970 -0.8280 -0.8268 -0.5205 -0.5187 0.9889 1.0089 1.3287 1.3502 2.2337 2.2339 2.3809 2.3820 2.5462 2.5499 2.7540 2.7701 2.7933 2.7942 3.1609 3.1658 3.2808 3.2887 3.4330 3.4685 3.8417 3.8701 3.9952 3.9956 4.1381 4.1407 4.2128 4.2129 4.4250 4.4290 4.6392 4.6396 6.3319 6.3325 6.4483 6.4502 6.8946 6.9022 7.1991 7.2020 7.2493 7.2717 7.6443 7.6463 7.8855 7.9029 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 0.1438 0.1170 ( 19656 PWs) bands (ev): -46.8917 -46.8917 -46.8917 -46.8917 -18.9381 -18.9381 -18.9381 -18.9380 -18.7659 -18.7659 -18.7659 -18.7659 -18.7519 -18.7519 -18.7518 -18.7518 -8.2822 -8.2821 -8.0143 -8.0143 -6.9640 -6.9637 -6.5158 -6.5157 -6.0120 -6.0115 -5.9103 -5.9101 -3.3074 -3.3073 -2.8437 -2.8432 -1.3683 -1.3670 -1.1909 -1.1896 -0.9091 -0.9081 -0.7199 -0.7194 1.2213 1.2386 1.3899 1.4054 2.0035 2.0133 2.1632 2.1763 2.3204 2.3214 2.5519 2.5519 2.9883 2.9915 3.2612 3.2684 3.4266 3.4296 3.7683 3.7711 3.8081 3.8106 4.1127 4.1170 4.2064 4.2166 4.2229 4.2296 4.3042 4.3067 4.5383 4.5450 6.3659 6.3706 6.4123 6.4145 6.8646 6.8759 6.9802 6.9916 7.3552 7.3750 7.6063 7.6132 7.9118 7.9306 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 = 0.1667-0.0000-0.0000 ( 19672 PWs) bands (ev): -46.8915 -46.8915 -46.8915 -46.8915 -18.9399 -18.9398 -18.9395 -18.9394 -18.7677 -18.7677 -18.7675 -18.7675 -18.7539 -18.7538 -18.7534 -18.7533 -8.1301 -8.1294 -7.4745 -7.4731 -7.0496 -7.0467 -6.0166 -6.0135 -5.8318 -5.8273 -5.6404 -5.6318 -3.5820 -3.5812 -2.5000 -2.4961 -1.8789 -1.8786 -1.2820 -1.2818 -0.9189 -0.9165 -0.7516 -0.7476 0.8899 0.8915 0.9875 1.0273 1.4622 1.5071 1.6178 1.6296 1.8771 1.8907 2.1033 2.1106 2.4645 2.4704 2.6812 2.7117 2.9390 2.9581 3.2419 3.2480 3.3495 3.3683 3.6327 3.6535 3.6780 3.6951 4.1075 4.1126 4.2699 4.2790 4.3909 4.4026 6.8159 6.8210 6.9008 6.9082 7.2802 7.2815 7.4072 7.4242 7.6036 7.6076 7.8996 7.9082 8.0377 8.0489 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 = 0.1667-0.0000 0.1170 ( 19677 PWs) bands (ev): -46.8915 -46.8915 -46.8915 -46.8915 -18.9399 -18.9398 -18.9395 -18.9395 -18.7677 -18.7677 -18.7675 -18.7675 -18.7539 -18.7538 -18.7534 -18.7533 -8.0321 -8.0313 -7.7567 -7.7555 -6.6828 -6.6795 -6.2177 -6.2140 -5.7919 -5.7869 -5.7013 -5.6946 -3.3584 -3.3567 -2.8774 -2.8746 -1.4977 -1.4969 -1.2625 -1.2617 -1.0016 -1.0006 -0.9515 -0.9489 0.9377 0.9734 1.0313 1.0609 1.3511 1.3524 1.6960 1.7173 1.9833 1.9984 2.0587 2.0751 2.6635 2.6702 2.7089 2.7296 3.0182 3.0306 3.1381 3.1539 3.3263 3.3351 3.3520 3.3531 3.7104 3.7159 3.9338 3.9349 4.4183 4.4208 4.4360 4.4401 6.9083 6.9116 6.9327 6.9436 7.2038 7.2183 7.2797 7.2886 7.6289 7.6532 7.9319 7.9460 8.1336 8.1491 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 0.1438-0.0000 ( 19693 PWs) bands (ev): -46.8915 -46.8915 -46.8915 -46.8915 -18.9399 -18.9398 -18.9395 -18.9395 -18.7677 -18.7677 -18.7676 -18.7675 -18.7539 -18.7538 -18.7534 -18.7533 -8.1089 -8.1082 -7.4978 -7.4965 -7.0406 -7.0377 -6.0301 -6.0268 -5.8363 -5.8314 -5.6723 -5.6642 -3.5627 -3.5615 -2.4866 -2.4821 -1.8396 -1.8384 -1.2883 -1.2875 -0.8184 -0.8170 -0.6098 -0.6066 0.9451 0.9654 1.0035 1.0362 1.3739 1.4023 1.4622 1.4741 1.7415 1.7533 2.1445 2.1473 2.4833 2.4917 2.6371 2.6405 2.7170 2.7217 2.9804 3.0008 3.2568 3.2615 3.6351 3.6615 3.7231 3.7386 3.9252 3.9622 4.3194 4.3418 4.5184 4.5485 7.1695 7.1858 7.2681 7.2778 7.4071 7.4436 7.5553 7.5635 7.9045 7.9168 7.9274 7.9401 8.0050 8.0169 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 0.1438 0.1170 ( 19670 PWs) bands (ev): -46.8915 -46.8915 -46.8915 -46.8915 -18.9398 -18.9398 -18.9395 -18.9395 -18.7677 -18.7677 -18.7675 -18.7675 -18.7538 -18.7538 -18.7534 -18.7533 -8.0144 -8.0136 -7.7521 -7.7510 -6.7157 -6.7125 -6.2718 -6.2682 -5.7714 -5.7662 -5.6716 -5.6650 -3.3816 -3.3800 -2.9061 -2.9033 -1.4434 -1.4421 -1.2276 -1.2267 -0.8860 -0.8843 -0.7665 -0.7630 0.8911 0.9223 0.9668 0.9985 1.3660 1.3729 1.6178 1.6362 1.9009 1.9119 2.0704 2.0970 2.3107 2.3223 2.6574 2.6821 2.7697 2.7971 2.9914 2.9973 3.2674 3.2795 3.4298 3.4439 3.8821 3.9019 4.1028 4.1197 4.1747 4.1957 4.4206 4.4501 7.0894 7.0994 7.3128 7.3214 7.3790 7.4026 7.5712 7.5942 7.8092 7.8191 8.0388 8.0601 8.1794 8.2031 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 = 0.3333-0.0000-0.0000 ( 19702 PWs) bands (ev): -46.8910 -46.8910 -46.8910 -46.8910 -18.9435 -18.9434 -18.9431 -18.9430 -18.7731 -18.7731 -18.7730 -18.7730 -18.7548 -18.7547 -18.7544 -18.7544 -7.3461 -7.3459 -6.7755 -6.7738 -6.3529 -6.3484 -5.4086 -5.4013 -5.1961 -5.1891 -5.1741 -5.1609 -3.9628 -3.9588 -3.1642 -3.1614 -2.4924 -2.4912 -1.7556 -1.7518 -1.5856 -1.5794 -1.4646 -1.4613 0.0751 0.1169 0.4139 0.4321 1.0832 1.0897 1.1541 1.1693 1.2651 1.3017 1.5740 1.5776 2.1939 2.2218 2.2302 2.2339 2.6769 2.6913 2.7311 2.7442 2.7842 2.8065 3.3940 3.3958 3.6433 3.6559 3.7677 3.7739 4.1223 4.1380 4.2089 4.2117 6.3307 6.3562 6.4201 6.4253 6.5049 6.5069 7.0305 7.0356 7.4376 7.4535 7.4982 7.5249 8.0802 8.1065 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 = 0.3333-0.0000 0.1170 ( 19699 PWs) bands (ev): -46.8910 -46.8910 -46.8910 -46.8910 -18.9434 -18.9434 -18.9431 -18.9431 -18.7731 -18.7731 -18.7730 -18.7730 -18.7547 -18.7547 -18.7544 -18.7544 -7.2577 -7.2573 -7.0129 -7.0118 -6.0475 -6.0419 -5.6307 -5.6231 -5.1779 -5.1699 -5.1553 -5.1451 -3.7930 -3.7914 -3.4276 -3.4262 -2.2343 -2.2328 -1.9073 -1.9039 -1.5591 -1.5536 -1.4804 -1.4767 0.1837 0.2211 0.4761 0.5044 0.7774 0.7935 0.9423 0.9611 1.4068 1.4216 1.6370 1.6377 2.3098 2.3215 2.4364 2.4404 2.5953 2.6127 2.6851 2.7056 2.9880 2.9945 3.2743 3.2826 3.7040 3.7181 3.7626 3.7715 4.0128 4.0228 4.0672 4.0681 6.3798 6.3827 6.4542 6.4591 6.8916 6.8937 6.8986 6.9127 7.4453 7.4633 7.4837 7.4981 7.7573 7.7606 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 0.1438-0.0000 ( 19717 PWs) bands (ev): -46.8910 -46.8910 -46.8910 -46.8910 -18.9435 -18.9434 -18.9431 -18.9430 -18.7731 -18.7731 -18.7730 -18.7730 -18.7548 -18.7547 -18.7544 -18.7544 -7.3271 -7.3269 -6.7936 -6.7920 -6.3454 -6.3409 -5.4456 -5.4375 -5.2070 -5.1981 -5.1532 -5.1407 -3.9777 -3.9738 -3.2106 -3.2081 -2.4686 -2.4676 -1.7739 -1.7704 -1.4963 -1.4895 -1.3818 -1.3780 0.1083 0.1491 0.5443 0.5655 1.0702 1.1053 1.1623 1.1723 1.2409 1.2599 1.5449 1.5569 2.2458 2.2602 2.2825 2.3077 2.3975 2.4127 2.7696 2.7922 2.8342 2.8587 3.1607 3.1703 3.5473 3.5848 3.6633 3.6857 3.8279 3.8588 4.0278 4.0684 6.3115 6.3176 6.5253 6.5443 6.7448 6.7734 7.2279 7.2355 7.6001 7.6159 7.7805 7.7971 7.9699 7.9880 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 0.1438 0.1170 ( 19700 PWs) bands (ev): -46.8910 -46.8910 -46.8910 -46.8910 -18.9434 -18.9434 -18.9431 -18.9430 -18.7731 -18.7731 -18.7730 -18.7730 -18.7547 -18.7547 -18.7544 -18.7544 -7.2419 -7.2415 -7.0090 -7.0079 -6.0706 -6.0651 -5.6750 -5.6676 -5.1668 -5.1577 -5.1248 -5.1137 -3.8168 -3.8150 -3.4590 -3.4578 -2.2369 -2.2354 -1.9250 -1.9218 -1.4693 -1.4631 -1.3952 -1.3908 0.1764 0.2128 0.4608 0.4929 0.8759 0.8904 1.1272 1.1462 1.4802 1.4955 1.5935 1.6043 2.3039 2.3117 2.3470 2.3551 2.5695 2.5770 2.6525 2.6669 2.7933 2.8029 3.0684 3.0756 3.4886 3.5170 3.5348 3.5549 3.9238 3.9474 4.0220 4.0513 6.5291 6.5367 6.6899 6.7017 6.9079 6.9206 7.1682 7.1756 7.5051 7.5282 7.6118 7.6288 7.8512 7.8636 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 =-0.5000 0.0000 0.0000 ( 19718 PWs) bands (ev): -46.8908 -46.8908 -46.8908 -46.8908 -18.9453 -18.9453 -18.9452 -18.9452 -18.7763 -18.7763 -18.7762 -18.7762 -18.7545 -18.7545 -18.7543 -18.7543 -6.3327 -6.3327 -6.1677 -6.1677 -5.9746 -5.9746 -5.7665 -5.7665 -4.8013 -4.8013 -4.7772 -4.7772 -3.8647 -3.8647 -3.4395 -3.4395 -3.1638 -3.1638 -2.6697 -2.6697 -2.3915 -2.3915 -2.3658 -2.3658 0.6402 0.6402 0.8164 0.8164 1.0445 1.0445 1.1734 1.1734 1.5165 1.5165 1.7480 1.7480 1.8586 1.8586 1.9328 1.9328 2.0177 2.0177 2.0791 2.0791 2.9911 2.9911 3.1309 3.1309 3.6659 3.6659 3.8031 3.8031 3.8490 3.8490 3.9474 3.9474 5.9099 5.9099 6.7115 6.7115 6.7307 6.7307 6.8096 6.8096 7.0732 7.0732 7.3160 7.3160 7.3749 7.3749 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 =-0.5000 0.0000 0.1170 ( 19728 PWs) bands (ev): -46.8908 -46.8908 -46.8908 -46.8908 -18.9453 -18.9453 -18.9452 -18.9452 -18.7763 -18.7763 -18.7762 -18.7762 -18.7544 -18.7544 -18.7543 -18.7543 -6.2943 -6.2943 -6.2120 -6.2120 -5.9277 -5.9277 -5.8243 -5.8243 -4.7956 -4.7956 -4.7835 -4.7835 -3.7623 -3.7623 -3.5524 -3.5524 -3.0437 -3.0437 -2.7979 -2.7979 -2.3695 -2.3695 -2.3542 -2.3542 0.8081 0.8081 0.8508 0.8508 0.9335 0.9335 1.0799 1.0799 1.4978 1.4978 1.5371 1.5371 1.9218 1.9218 1.9836 1.9836 2.0473 2.0473 2.1713 2.1713 2.8991 2.8991 2.9771 2.9771 3.7423 3.7423 3.8848 3.8848 3.9655 3.9655 4.0191 4.0191 6.3246 6.3246 6.4353 6.4353 6.5789 6.5789 6.6080 6.6080 7.3284 7.3284 7.3412 7.3412 7.6198 7.6198 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 =-0.5000 0.1438 0.0000 ( 19702 PWs) bands (ev): -46.8908 -46.8908 -46.8907 -46.8907 -18.9453 -18.9453 -18.9452 -18.9452 -18.7763 -18.7763 -18.7762 -18.7762 -18.7545 -18.7544 -18.7543 -18.7543 -6.3210 -6.3209 -6.1708 -6.1708 -5.9624 -5.9624 -5.7639 -5.7639 -4.8344 -4.8340 -4.7791 -4.7787 -3.9064 -3.9062 -3.5051 -3.5048 -3.1094 -3.1087 -2.7050 -2.7045 -2.3724 -2.3715 -2.2804 -2.2799 0.7402 0.7507 0.8056 0.8059 1.1552 1.1639 1.2376 1.2395 1.6086 1.6236 1.7230 1.7368 1.8912 1.9035 1.9659 1.9669 2.1481 2.1510 2.1716 2.1759 2.8310 2.8499 3.0418 3.0554 3.3165 3.3199 3.3645 3.3663 3.6104 3.6353 3.6615 3.6685 6.3276 6.3295 6.7537 6.7587 6.8309 6.8313 6.9583 6.9867 7.2357 7.2357 7.4187 7.4278 7.5918 7.6213 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 =-0.5000 0.1438 0.1170 ( 19726 PWs) bands (ev): -46.8908 -46.8908 -46.8908 -46.8908 -18.9453 -18.9453 -18.9452 -18.9452 -18.7763 -18.7763 -18.7762 -18.7762 -18.7544 -18.7544 -18.7544 -18.7543 -6.2856 -6.2855 -6.2106 -6.2106 -5.9175 -5.9174 -5.8188 -5.8188 -4.8222 -4.8221 -4.7945 -4.7942 -3.8113 -3.8111 -3.6133 -3.6130 -3.0047 -3.0043 -2.8024 -2.8022 -2.3307 -2.3299 -2.2815 -2.2809 0.8114 0.8181 0.8565 0.8567 1.0136 1.0145 1.0458 1.0474 1.5837 1.5948 1.6361 1.6436 2.0364 2.0570 2.1096 2.1146 2.1354 2.1376 2.2105 2.2147 2.8078 2.8240 2.9182 2.9348 3.4494 3.4519 3.5100 3.5115 3.6012 3.6014 3.6740 3.6843 6.3740 6.3777 6.6115 6.6125 6.7417 6.7447 6.9225 6.9330 7.1371 7.1427 7.3967 7.4190 7.5235 7.5236 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 5.2144 ev ! total energy = -349.83419533 Ry Harris-Foulkes estimate = -349.83419533 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.39491847 Ry hartree contribution = 109.23128070 Ry xc contribution = -95.44248855 Ry ewald contribution = -199.22806900 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaxGePx3.save init_run : 9.59s CPU 5.19s WALL ( 1 calls) electrons : 212.58s CPU 133.71s WALL ( 1 calls) Called by init_run: wfcinit : 8.20s CPU 4.36s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 170.50s CPU 111.62s WALL ( 12 calls) sum_band : 37.05s CPU 19.32s WALL ( 12 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 12 calls) v_h : 0.04s CPU 0.02s WALL ( 12 calls) v_xc : 0.24s CPU 0.12s WALL ( 12 calls) newd : 4.53s CPU 2.49s WALL ( 12 calls) mix_rho : 0.24s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.36s WALL ( 400 calls) cegterg : 162.30s CPU 107.39s WALL ( 192 calls) Called by sum_band: sum_band:bec : 4.90s CPU 2.49s WALL ( 192 calls) addusdens : 1.33s CPU 0.90s WALL ( 12 calls) Called by *egterg: h_psi : 122.73s CPU 74.31s WALL ( 814 calls) s_psi : 7.34s CPU 4.67s WALL ( 814 calls) g_psi : 0.16s CPU 0.10s WALL ( 606 calls) cdiaghg : 23.15s CPU 20.44s WALL ( 782 calls) cegterg:over : 4.62s CPU 4.11s WALL ( 606 calls) cegterg:upda : 4.65s CPU 3.21s WALL ( 606 calls) cegterg:last : 1.04s CPU 1.02s WALL ( 192 calls) cdiaghg:chol : 0.85s CPU 0.78s WALL ( 782 calls) cdiaghg:inve : 0.47s CPU 0.52s WALL ( 782 calls) cdiaghg:para : 1.53s CPU 1.32s WALL ( 1564 calls) Called by h_psi: h_psi:vloc : 105.14s CPU 63.25s WALL ( 814 calls) h_psi:vnl : 17.36s CPU 10.93s WALL ( 814 calls) add_vuspsi : 9.05s CPU 5.61s WALL ( 814 calls) General routines calbec : 12.47s CPU 7.44s WALL ( 1006 calls) fft : 0.89s CPU 0.45s WALL ( 366 calls) ffts : 0.16s CPU 0.09s WALL ( 96 calls) fftw : 125.61s CPU 73.55s WALL ( 212888 calls) interpolate : 0.36s CPU 0.18s WALL ( 96 calls) Parallel routines fft_scatter : 86.61s CPU 52.71s WALL ( 213350 calls) PWSCF : 3m50.33s CPU 2m28.33s WALL This run was terminated on: 0:32:33 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=