Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:22:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 201 166 44 11718 8810 1198 Max 203 167 45 11720 8827 1202 Sum 7257 6003 1585 421895 317441 43205 bravais-lattice index = 14 lattice parameter (alat) = 16.8301 a.u. unit-cell volume = 4285.1998 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 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)= 16.830066 celldm(2)= 1.000000 celldm(3)= 0.905111 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.116908 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.116908 0.993143 0.000000 ) a(3) = ( 0.000000 0.000000 0.905111 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.117715 -0.000000 ) b(2) = ( 0.000000 1.006905 -0.000000 ) b(3) = ( 0.000000 0.000000 1.104837 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4415460 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4965714 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4525556 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.4415460 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4965714 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4525556 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 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 0.3682789), wk = 0.0740741 k( 3) = ( 0.0000000 0.3356349 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3356349 0.3682789), wk = 0.1481481 k( 5) = ( 0.3333333 0.0392384 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0392384 0.3682789), wk = 0.1481481 k( 7) = ( 0.3333333 0.3748733 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3748733 0.3682789), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2963965 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2963965 0.3682789), wk = 0.1481481 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 = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 421895 G-vectors FFT dimensions: ( 100, 100, 90) Smooth grid: 317441 G-vectors FFT dimensions: ( 90, 90, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.67 Mb ( 2230, 196) NL pseudopotentials 7.08 Mb ( 1115, 416) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.09 Mb ( 11720) G-vector shells 0.04 Mb ( 5740) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.68 Mb ( 2230, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 2.49 Mb ( 416, 2, 196) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 163.94813, renormalised to 164.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 13.3 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 4.9 total cpu time spent up to now is 74.6 secs total energy = -1085.79109371 Ry Harris-Foulkes estimate = -1086.02115655 Ry estimated scf accuracy < 0.48928478 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 4.3 total cpu time spent up to now is 107.1 secs total energy = -1085.86308179 Ry Harris-Foulkes estimate = -1085.91706367 Ry estimated scf accuracy < 0.09378268 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 4.7 total cpu time spent up to now is 142.1 secs total energy = -1085.87757892 Ry Harris-Foulkes estimate = -1085.90514178 Ry estimated scf accuracy < 0.06013441 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 5.2 total cpu time spent up to now is 176.9 secs total energy = -1085.89177515 Ry Harris-Foulkes estimate = -1085.89522682 Ry estimated scf accuracy < 0.00992074 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 4.7 total cpu time spent up to now is 208.4 secs total energy = -1085.89351824 Ry Harris-Foulkes estimate = -1085.89354876 Ry estimated scf accuracy < 0.00010062 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-08, avg # of iterations = 3.4 total cpu time spent up to now is 242.5 secs total energy = -1085.89356824 Ry Harris-Foulkes estimate = -1085.89358081 Ry estimated scf accuracy < 0.00003923 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 2.1 total cpu time spent up to now is 270.0 secs total energy = -1085.89357801 Ry Harris-Foulkes estimate = -1085.89357711 Ry estimated scf accuracy < 0.00000140 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-10, avg # of iterations = 2.7 total cpu time spent up to now is 299.7 secs total energy = -1085.89357858 Ry Harris-Foulkes estimate = -1085.89357848 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 332.0 secs total energy = -1085.89357862 Ry Harris-Foulkes estimate = -1085.89357863 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 360.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39691 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -48.2203 -48.2203 -47.9321 -47.9321 -47.9321 -47.9321 -47.9319 -47.9319 -47.9319 -47.9319 -20.2590 -20.2590 -20.2590 -20.2590 -20.2582 -20.2582 -20.2580 -20.2580 -20.0857 -20.0857 -20.0855 -20.0855 -20.0852 -20.0852 -20.0851 -20.0851 -20.0745 -20.0745 -20.0745 -20.0745 -20.0723 -20.0723 -20.0722 -20.0722 -19.9768 -19.9768 -19.9766 -19.9766 -19.9748 -19.9748 -19.9746 -19.9746 -19.8004 -19.8004 -19.8004 -19.8004 -19.7977 -19.7977 -19.7975 -19.7975 -19.7964 -19.7964 -19.7961 -19.7961 -19.7950 -19.7950 -19.7948 -19.7948 -11.7329 -11.7329 -11.6827 -11.6827 -10.6042 -10.6042 -10.5899 -10.5899 -9.0369 -9.0369 -8.9910 -8.9910 -8.9669 -8.9669 -8.9569 -8.9569 -8.9520 -8.9520 -8.9144 -8.9144 -8.9130 -8.9130 -8.8853 -8.8853 -6.5770 -6.5770 -6.3892 -6.3892 -4.2164 -4.2164 -4.1418 -4.1418 -2.0894 -2.0894 -2.0197 -2.0197 -1.3212 -1.3212 -1.3102 -1.3102 -1.2803 -1.2803 -1.2154 -1.2154 -1.1432 -1.1432 -1.1076 -1.1076 -1.0356 -1.0356 -0.8678 -0.8678 0.8541 0.8541 0.8911 0.8911 1.0396 1.0396 1.1014 1.1014 1.1398 1.1398 1.1889 1.1889 1.2698 1.2698 1.3291 1.3291 1.4684 1.4684 1.6805 1.6805 1.6894 1.6894 1.8370 1.8370 1.8754 1.8754 1.9361 1.9361 2.0780 2.0780 2.2092 2.2092 2.4244 2.4244 2.5426 2.5426 2.5726 2.5726 2.7102 2.7102 2.7971 2.7971 2.8724 2.8724 2.9669 2.9669 3.0949 3.0949 5.3702 5.3702 6.1232 6.1232 6.1968 6.1968 6.2225 6.2225 6.2639 6.2639 6.4819 6.4819 6.7842 6.7842 6.9066 6.9066 6.9674 6.9674 7.2390 7.2390 7.3151 7.3151 7.5371 7.5371 7.5753 7.5753 7.6011 7.6011 7.9338 7.9338 8.0755 8.0756 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3683 ( 39640 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -48.2203 -48.2203 -47.9321 -47.9321 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -20.2588 -20.2588 -20.2587 -20.2587 -20.2584 -20.2584 -20.2582 -20.2582 -20.0856 -20.0856 -20.0854 -20.0854 -20.0853 -20.0853 -20.0852 -20.0852 -20.0739 -20.0739 -20.0738 -20.0738 -20.0728 -20.0728 -20.0728 -20.0728 -19.9762 -19.9762 -19.9760 -19.9760 -19.9753 -19.9753 -19.9751 -19.9751 -19.7993 -19.7993 -19.7992 -19.7992 -19.7977 -19.7977 -19.7976 -19.7976 -19.7966 -19.7966 -19.7962 -19.7962 -19.7959 -19.7959 -19.7955 -19.7955 -11.7025 -11.7025 -11.6765 -11.6765 -10.6331 -10.6331 -10.6272 -10.6272 -9.1708 -9.1708 -9.1362 -9.1362 -8.9538 -8.9538 -8.9506 -8.9506 -8.9172 -8.9172 -8.9012 -8.9012 -8.7943 -8.7943 -8.7932 -8.7932 -6.3753 -6.3753 -6.2873 -6.2873 -4.4448 -4.4448 -4.4165 -4.4165 -2.0112 -2.0112 -1.9173 -1.9173 -1.6754 -1.6754 -1.6158 -1.6158 -1.2781 -1.2781 -1.2173 -1.2173 -0.9872 -0.9872 -0.9295 -0.9295 -0.6326 -0.6326 -0.5968 -0.5968 0.7103 0.7103 0.7373 0.7373 0.7953 0.7953 0.9156 0.9156 1.2233 1.2233 1.3320 1.3320 1.3883 1.3883 1.5252 1.5252 1.5461 1.5461 1.7111 1.7111 1.7471 1.7471 1.8835 1.8835 1.9486 1.9486 1.9943 1.9943 2.0935 2.0935 2.1391 2.1391 2.2902 2.2902 2.5164 2.5164 2.5800 2.5800 2.6584 2.6584 2.7179 2.7179 2.7688 2.7688 2.9062 2.9062 2.9868 2.9868 5.4060 5.4060 5.7604 5.7604 6.2018 6.2018 6.4941 6.4941 6.5681 6.5681 6.8184 6.8184 6.9531 6.9531 7.0026 7.0026 7.0589 7.0589 7.2021 7.2021 7.2969 7.2969 7.5419 7.5419 7.5714 7.5714 7.6040 7.6040 8.0609 8.0609 8.1329 8.1329 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3356-0.0000 ( 39670 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -48.2203 -48.2203 -47.9321 -47.9321 -47.9321 -47.9321 -47.9319 -47.9319 -47.9319 -47.9319 -20.2590 -20.2590 -20.2590 -20.2590 -20.2581 -20.2581 -20.2580 -20.2580 -20.0857 -20.0857 -20.0856 -20.0856 -20.0851 -20.0851 -20.0851 -20.0851 -20.0744 -20.0744 -20.0744 -20.0744 -20.0723 -20.0723 -20.0722 -20.0722 -19.9767 -19.9767 -19.9766 -19.9766 -19.9747 -19.9747 -19.9747 -19.9747 -19.8004 -19.8004 -19.8003 -19.8003 -19.7976 -19.7976 -19.7975 -19.7975 -19.7963 -19.7963 -19.7962 -19.7962 -19.7950 -19.7950 -19.7949 -19.7949 -11.7125 -11.7125 -11.6869 -11.6869 -10.6207 -10.6207 -10.6128 -10.6128 -9.0547 -9.0547 -9.0259 -9.0259 -9.0120 -9.0120 -8.9902 -8.9902 -8.9354 -8.9354 -8.9271 -8.9271 -8.8395 -8.8395 -8.8172 -8.8172 -6.4548 -6.4548 -6.3598 -6.3598 -4.3213 -4.3213 -4.2907 -4.2907 -2.0804 -2.0804 -2.0413 -2.0413 -1.5559 -1.5559 -1.5027 -1.5027 -1.2567 -1.2567 -1.2372 -1.2372 -1.1896 -1.1896 -1.1401 -1.1401 -0.7730 -0.7730 -0.6714 -0.6714 0.8858 0.8858 0.9384 0.9384 1.0253 1.0253 1.2159 1.2159 1.2283 1.2283 1.3415 1.3415 1.3759 1.3759 1.4890 1.4890 1.5968 1.5968 1.6792 1.6792 1.7285 1.7285 1.7876 1.7876 1.8197 1.8197 1.9799 1.9799 2.1641 2.1641 2.2586 2.2586 2.3507 2.3507 2.4250 2.4250 2.5926 2.5926 2.7080 2.7080 2.7475 2.7475 2.8156 2.8156 2.9464 2.9464 3.0161 3.0161 5.5073 5.5073 5.8409 5.8409 5.8896 5.8896 6.0209 6.0209 6.2614 6.2614 6.3047 6.3047 6.6122 6.6122 6.7852 6.7852 6.7988 6.7988 7.2198 7.2198 7.2539 7.2539 7.3342 7.3342 7.5180 7.5180 7.7003 7.7003 7.9825 7.9825 8.0409 8.0409 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 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0.0000 0.3356 0.3683 ( 39677 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -48.2203 -48.2203 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -20.2588 -20.2588 -20.2588 -20.2588 -20.2583 -20.2583 -20.2583 -20.2583 -20.0856 -20.0856 -20.0855 -20.0855 -20.0853 -20.0853 -20.0852 -20.0852 -20.0739 -20.0739 -20.0739 -20.0739 -20.0728 -20.0728 -20.0728 -20.0728 -19.9762 -19.9762 -19.9761 -19.9761 -19.9752 -19.9752 -19.9751 -19.9751 -19.7993 -19.7993 -19.7993 -19.7993 -19.7977 -19.7977 -19.7976 -19.7976 -19.7965 -19.7965 -19.7963 -19.7963 -19.7960 -19.7960 -19.7955 -19.7955 -11.6875 -11.6875 -11.6742 -11.6742 -10.6502 -10.6502 -10.6467 -10.6467 -9.1927 -9.1927 -9.1735 -9.1735 -9.0075 -9.0075 -8.9963 -8.9963 -8.8716 -8.8716 -8.8622 -8.8622 -8.7532 -8.7532 -8.7367 -8.7367 -6.2816 -6.2816 -6.2351 -6.2351 -4.5474 -4.5474 -4.5286 -4.5286 -2.0286 -2.0286 -1.9648 -1.9648 -1.8118 -1.8118 -1.7166 -1.7166 -1.3926 -1.3926 -1.3640 -1.3640 -0.8695 -0.8695 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k = 0.3333 0.0392-0.0000 ( 39670 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -48.2203 -48.2203 -47.9321 -47.9321 -47.9321 -47.9321 -47.9319 -47.9319 -47.9319 -47.9319 -20.2590 -20.2590 -20.2590 -20.2590 -20.2581 -20.2581 -20.2580 -20.2580 -20.0857 -20.0857 -20.0856 -20.0856 -20.0851 -20.0851 -20.0851 -20.0851 -20.0744 -20.0744 -20.0744 -20.0744 -20.0723 -20.0723 -20.0722 -20.0722 -19.9767 -19.9767 -19.9766 -19.9766 -19.9747 -19.9747 -19.9747 -19.9747 -19.8004 -19.8004 -19.8003 -19.8003 -19.7976 -19.7976 -19.7975 -19.7975 -19.7963 -19.7963 -19.7962 -19.7962 -19.7950 -19.7950 -19.7949 -19.7949 -11.7125 -11.7125 -11.6869 -11.6869 -10.6207 -10.6207 -10.6128 -10.6128 -9.0547 -9.0547 -9.0259 -9.0259 -9.0120 -9.0120 -8.9902 -8.9902 -8.9354 -8.9354 -8.9271 -8.9271 -8.8395 -8.8395 -8.8172 -8.8172 -6.4548 -6.4548 -6.3598 -6.3598 -4.3213 -4.3213 -4.2907 -4.2907 -2.0804 -2.0804 -2.0413 -2.0413 -1.5559 -1.5559 -1.5027 -1.5027 -1.2567 -1.2567 -1.2372 -1.2372 -1.1896 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0.0000 k = 0.3333 0.0392 0.3683 ( 39677 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -48.2203 -48.2203 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -20.2588 -20.2588 -20.2588 -20.2588 -20.2583 -20.2583 -20.2583 -20.2583 -20.0856 -20.0856 -20.0855 -20.0855 -20.0853 -20.0853 -20.0852 -20.0852 -20.0739 -20.0739 -20.0739 -20.0739 -20.0728 -20.0728 -20.0728 -20.0728 -19.9762 -19.9762 -19.9761 -19.9761 -19.9752 -19.9752 -19.9751 -19.9751 -19.7993 -19.7993 -19.7993 -19.7993 -19.7977 -19.7977 -19.7976 -19.7976 -19.7965 -19.7965 -19.7963 -19.7963 -19.7960 -19.7960 -19.7955 -19.7955 -11.6875 -11.6875 -11.6742 -11.6742 -10.6502 -10.6502 -10.6467 -10.6467 -9.1927 -9.1927 -9.1735 -9.1735 -9.0075 -9.0075 -8.9963 -8.9963 -8.8716 -8.8716 -8.8622 -8.8622 -8.7532 -8.7532 -8.7367 -8.7367 -6.2816 -6.2816 -6.2351 -6.2351 -4.5474 -4.5474 -4.5286 -4.5286 -2.0286 -2.0286 -1.9648 -1.9648 -1.8118 -1.8118 -1.7166 -1.7166 -1.3926 -1.3926 -1.3640 -1.3640 -0.8695 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0.0000 k = 0.3333 0.3749-0.0000 ( 39683 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -48.2203 -48.2203 -47.9321 -47.9321 -47.9321 -47.9321 -47.9319 -47.9319 -47.9319 -47.9319 -20.2590 -20.2590 -20.2589 -20.2589 -20.2581 -20.2581 -20.2580 -20.2580 -20.0857 -20.0857 -20.0856 -20.0856 -20.0852 -20.0852 -20.0850 -20.0850 -20.0744 -20.0744 -20.0744 -20.0744 -20.0723 -20.0723 -20.0722 -20.0722 -19.9767 -19.9767 -19.9766 -19.9766 -19.9748 -19.9748 -19.9747 -19.9747 -19.8003 -19.8003 -19.8003 -19.8003 -19.7977 -19.7977 -19.7975 -19.7975 -19.7963 -19.7963 -19.7962 -19.7962 -19.7950 -19.7950 -19.7949 -19.7949 -11.6973 -11.6973 -11.6849 -11.6849 -10.6609 -10.6609 -10.6110 -10.6110 -9.1128 -9.1128 -9.0627 -9.0627 -8.9903 -8.9903 -8.9766 -8.9766 -8.9585 -8.9585 -8.9442 -8.9442 -8.7713 -8.7713 -8.7671 -8.7671 -6.3427 -6.3427 -6.3184 -6.3184 -4.4892 -4.4892 -4.3639 -4.3639 -2.1206 -2.1206 -2.0093 -2.0093 -1.6913 -1.6913 -1.6677 -1.6677 -1.3548 -1.3548 -1.3159 -1.3159 -1.1213 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0.0000 k = 0.3333 0.3749 0.3683 ( 39702 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -20.2588 -20.2588 -20.2587 -20.2587 -20.2584 -20.2584 -20.2583 -20.2583 -20.0856 -20.0856 -20.0854 -20.0854 -20.0854 -20.0854 -20.0852 -20.0852 -20.0739 -20.0739 -20.0739 -20.0739 -20.0728 -20.0728 -20.0728 -20.0728 -19.9762 -19.9762 -19.9761 -19.9761 -19.9753 -19.9753 -19.9751 -19.9751 -19.7993 -19.7993 -19.7993 -19.7993 -19.7978 -19.7978 -19.7977 -19.7977 -19.7965 -19.7965 -19.7963 -19.7963 -19.7960 -19.7960 -19.7956 -19.7956 -11.6752 -11.6752 -11.6688 -11.6688 -10.6779 -10.6779 -10.6546 -10.6546 -9.1991 -9.1991 -9.1920 -9.1920 -9.0920 -9.0920 -9.0528 -9.0528 -8.7886 -8.7886 -8.7739 -8.7739 -8.7385 -8.7385 -8.7307 -8.7307 -6.1894 -6.1894 -6.1775 -6.1775 -4.6739 -4.6739 -4.6134 -4.6134 -2.0703 -2.0703 -1.9707 -1.9707 -1.8196 -1.8196 -1.7838 -1.7838 -1.6144 -1.6144 -1.5796 -1.5796 -0.7222 -0.7222 -0.5858 -0.5858 -0.4591 -0.4591 -0.4264 -0.4264 0.7453 0.7453 0.7918 0.7918 1.2362 1.2362 1.2873 1.2873 1.3409 1.3409 1.4004 1.4004 1.4414 1.4414 1.5072 1.5072 1.6304 1.6304 1.6775 1.6775 1.8375 1.8375 1.9269 1.9269 1.9775 1.9775 2.0247 2.0247 2.1465 2.1465 2.2683 2.2683 2.3869 2.3869 2.4743 2.4743 2.5559 2.5559 2.5933 2.5933 2.6241 2.6241 2.7330 2.7330 2.8277 2.8277 2.8995 2.8995 5.2943 5.2943 5.4853 5.4853 5.8525 5.8525 6.0602 6.0602 6.2193 6.2193 6.2545 6.2545 6.4938 6.4938 6.5728 6.5728 6.7802 6.7802 6.8225 6.8225 7.1229 7.1229 7.3300 7.3300 7.7027 7.7027 7.9132 7.9132 7.9314 7.9314 8.0602 8.0602 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.2964 0.0000 ( 39645 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -48.2203 -48.2203 -47.9321 -47.9321 -47.9321 -47.9321 -47.9319 -47.9319 -47.9319 -47.9319 -20.2590 -20.2590 -20.2590 -20.2590 -20.2581 -20.2581 -20.2580 -20.2580 -20.0857 -20.0857 -20.0856 -20.0856 -20.0852 -20.0852 -20.0850 -20.0850 -20.0744 -20.0744 -20.0744 -20.0744 -20.0722 -20.0722 -20.0722 -20.0722 -19.9767 -19.9767 -19.9766 -19.9766 -19.9748 -19.9748 -19.9746 -19.9746 -19.8004 -19.8004 -19.8003 -19.8003 -19.7977 -19.7977 -19.7975 -19.7975 -19.7964 -19.7964 -19.7961 -19.7961 -19.7950 -19.7950 -19.7948 -19.7948 -11.6981 -11.6981 -11.6844 -11.6844 -10.6559 -10.6559 -10.6145 -10.6145 -9.1340 -9.1340 -9.0433 -9.0433 -9.0076 -9.0076 -8.9841 -8.9841 -8.9614 -8.9614 -8.9339 -8.9339 -8.7731 -8.7731 -8.7428 -8.7428 -6.3730 -6.3730 -6.2998 -6.2998 -4.4940 -4.4940 -4.3439 -4.3439 -2.1370 -2.1370 -1.9744 -1.9744 -1.7365 -1.7365 -1.6377 -1.6377 -1.3659 -1.3659 -1.3163 -1.3163 -1.1383 -1.1383 -1.0366 -1.0366 -0.7586 -0.7586 -0.3994 -0.3994 0.8053 0.8053 1.0012 1.0012 1.1006 1.1006 1.2227 1.2227 1.2998 1.2998 1.4587 1.4587 1.5289 1.5289 1.5717 1.5717 1.6438 1.6438 1.6834 1.6834 1.7438 1.7438 1.8568 1.8568 1.9469 1.9469 2.0874 2.0874 2.2075 2.2075 2.2472 2.2472 2.3430 2.3430 2.4364 2.4364 2.5463 2.5463 2.5922 2.5922 2.6902 2.6902 2.8043 2.8043 2.9430 2.9430 3.0322 3.0322 5.1933 5.1933 5.6794 5.6794 5.7155 5.7155 5.9678 5.9678 6.1845 6.1845 6.2975 6.2975 6.3678 6.3678 6.4516 6.4516 6.8030 6.8030 6.8246 6.8246 7.0220 7.0220 7.4994 7.4994 7.5419 7.5419 7.6004 7.6004 8.1182 8.1182 8.2338 8.2338 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.2964 0.3683 ( 39719 PWs) bands (ev): -48.2204 -48.2204 -48.2204 -48.2204 -48.2204 -48.2204 -48.2203 -48.2203 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -47.9320 -20.2588 -20.2588 -20.2587 -20.2587 -20.2583 -20.2583 -20.2583 -20.2583 -20.0856 -20.0856 -20.0855 -20.0855 -20.0853 -20.0853 -20.0852 -20.0852 -20.0739 -20.0739 -20.0739 -20.0739 -20.0728 -20.0728 -20.0728 -20.0728 -19.9763 -19.9763 -19.9761 -19.9761 -19.9753 -19.9753 -19.9751 -19.9751 -19.7994 -19.7994 -19.7993 -19.7993 -19.7978 -19.7978 -19.7977 -19.7977 -19.7966 -19.7966 -19.7963 -19.7963 -19.7959 -19.7959 -19.7955 -19.7955 -11.6757 -11.6757 -11.6686 -11.6686 -10.6756 -10.6756 -10.6558 -10.6558 -9.2014 -9.2014 -9.1767 -9.1767 -9.1121 -9.1121 -9.0669 -9.0669 -8.7650 -8.7650 -8.7622 -8.7622 -8.7498 -8.7498 -8.7313 -8.7313 -6.2107 -6.2107 -6.1682 -6.1682 -4.6739 -4.6739 -4.5983 -4.5983 -2.0882 -2.0882 -1.9262 -1.9262 -1.8187 -1.8187 -1.7124 -1.7124 -1.6744 -1.6744 -1.6460 -1.6460 -0.7028 -0.7028 -0.5734 -0.5734 -0.4856 -0.4856 -0.4334 -0.4334 0.8586 0.8586 0.9264 0.9264 1.0415 1.0415 1.1439 1.1439 1.2177 1.2177 1.3057 1.3057 1.5246 1.5246 1.6674 1.6674 1.6975 1.6975 1.7801 1.7801 1.8289 1.8289 1.8799 1.8799 1.9875 1.9875 2.0783 2.0783 2.1660 2.1660 2.1953 2.1953 2.2918 2.2918 2.4730 2.4730 2.5806 2.5806 2.5833 2.5833 2.6370 2.6370 2.7694 2.7694 2.8165 2.8165 2.9345 2.9345 5.2258 5.2258 5.5070 5.5070 5.7609 5.7609 6.2163 6.2163 6.2789 6.2789 6.3451 6.3451 6.3790 6.3790 6.5561 6.5561 6.7194 6.7194 6.9025 6.9025 7.2755 7.2755 7.4047 7.4047 7.5277 7.5277 7.6029 7.6029 7.8591 7.8591 8.1323 8.1323 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.7292 ev ! total energy = -1085.89357863 Ry Harris-Foulkes estimate = -1085.89357863 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -735.49591689 Ry hartree contribution = 417.11118561 Ry xc contribution = -213.85045291 Ry ewald contribution = -553.65839444 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Na2PSe3.save init_run : 15.51s CPU 10.88s WALL ( 1 calls) electrons : 480.00s CPU 346.99s WALL ( 1 calls) Called by init_run: wfcinit : 12.86s CPU 8.99s WALL ( 1 calls) potinit : 0.36s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 354.50s CPU 280.56s WALL ( 11 calls) sum_band : 117.58s CPU 61.50s WALL ( 11 calls) v_of_rho : 0.60s CPU 0.31s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.56s CPU 0.29s WALL ( 11 calls) newd : 6.95s CPU 4.45s WALL ( 11 calls) mix_rho : 0.51s CPU 0.29s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.39s CPU 1.23s WALL ( 230 calls) cegterg : 334.40s CPU 269.93s WALL ( 110 calls) Called by sum_band: sum_band:bec : 3.08s CPU 1.55s WALL ( 110 calls) addusdens : 6.33s CPU 4.22s WALL ( 11 calls) Called by *egterg: h_psi : 231.66s CPU 167.83s WALL ( 528 calls) s_psi : 17.56s CPU 17.47s WALL ( 528 calls) g_psi : 0.69s CPU 0.73s WALL ( 408 calls) cdiaghg : 32.58s CPU 33.19s WALL ( 508 calls) cegterg:over : 18.68s CPU 18.62s WALL ( 408 calls) cegterg:upda : 18.13s CPU 18.76s WALL ( 408 calls) cegterg:last : 6.39s CPU 6.39s WALL ( 110 calls) cdiaghg:chol : 2.00s CPU 2.19s WALL ( 508 calls) cdiaghg:inve : 1.60s CPU 1.66s WALL ( 508 calls) cdiaghg:para : 3.09s CPU 3.10s WALL ( 1016 calls) Called by h_psi: h_psi:vloc : 194.32s CPU 130.93s WALL ( 528 calls) h_psi:vnl : 35.28s CPU 35.27s WALL ( 528 calls) add_vuspsi : 16.91s CPU 16.97s WALL ( 528 calls) General routines calbec : 38.81s CPU 28.72s WALL ( 638 calls) fft : 2.03s CPU 1.06s WALL ( 335 calls) ffts : 0.47s CPU 0.24s WALL ( 88 calls) fftw : 260.28s CPU 161.36s WALL ( 266676 calls) interpolate : 0.81s CPU 0.44s WALL ( 88 calls) Parallel routines fft_scatter : 53.17s CPU 40.49s WALL ( 267099 calls) PWSCF : 8m27.36s CPU 7m24.02s WALL This run was terminated on: 1:29:46 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=