Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:25 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 42 33 9 2431 1690 252 Max 44 34 10 2435 1710 259 Sum 3039 2395 669 175201 122469 18341 bravais-lattice index = 14 lattice parameter (alat) = 14.8570 a.u. unit-cell volume = 3870.5860 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 14.857026 celldm(2)= 0.896210 celldm(3)= 1.582319 celldm(4)= 0.554332 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 0.896210 0.000000 ) a(3) = ( 0.000000 0.877131 1.316957 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.115810 -0.743161 ) b(3) = ( 0.000000 0.000000 0.759326 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 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 Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4385653 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6584783 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.4385653 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6584783 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2531088), wk = 0.0555556 k( 3) = ( 0.0000000 0.2789526 -0.1857903), wk = 0.0555556 k( 4) = ( 0.0000000 0.2789526 0.0673185), wk = 0.0555556 k( 5) = ( 0.0000000 0.2789526 -0.4388992), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5579052 0.3715807), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5579052 0.6246895), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2531088), wk = 0.1111111 k( 10) = ( 0.3333333 0.2789526 -0.1857903), wk = 0.1111111 k( 11) = ( 0.3333333 0.2789526 0.0673185), wk = 0.1111111 k( 12) = ( 0.3333333 0.2789526 -0.4388992), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5579052 0.3715807), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5579052 0.6246895), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 175201 G-vectors FFT dimensions: ( 72, 60, 108) Smooth grid: 122469 G-vectors FFT dimensions: ( 60, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 456, 158) NL pseudopotentials 1.54 Mb ( 228, 444) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2435) G-vector shells 0.02 Mb ( 2296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.40 Mb ( 456, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.14 Mb ( 444, 2, 158) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 131.93031, renormalised to 132.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 73.2 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 6.8 total cpu time spent up to now is 53.4 secs total energy = -558.62464820 Ry Harris-Foulkes estimate = -558.81033503 Ry estimated scf accuracy < 0.42369082 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 4.1 total cpu time spent up to now is 71.5 secs total energy = -558.63063286 Ry Harris-Foulkes estimate = -558.77082174 Ry estimated scf accuracy < 0.24466609 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 4.3 total cpu time spent up to now is 90.1 secs total energy = -558.69213704 Ry Harris-Foulkes estimate = -558.74688906 Ry estimated scf accuracy < 0.14151321 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.1 total cpu time spent up to now is 106.1 secs total energy = -558.71807320 Ry Harris-Foulkes estimate = -558.71910233 Ry estimated scf accuracy < 0.00326405 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 10.4 total cpu time spent up to now is 134.4 secs total energy = -558.71888349 Ry Harris-Foulkes estimate = -558.71893550 Ry estimated scf accuracy < 0.00015808 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 150.9 secs total energy = -558.71893690 Ry Harris-Foulkes estimate = -558.71894297 Ry estimated scf accuracy < 0.00002784 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 167.2 secs total energy = -558.71894491 Ry Harris-Foulkes estimate = -558.71894464 Ry estimated scf accuracy < 0.00000153 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 185.6 secs total energy = -558.71894550 Ry Harris-Foulkes estimate = -558.71894546 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 202.4 secs total energy = -558.71894559 Ry Harris-Foulkes estimate = -558.71894558 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 218.5 secs total energy = -558.71894560 Ry Harris-Foulkes estimate = -558.71894560 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 234.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15313 PWs) bands (ev): -21.2572 -21.2572 -21.2550 -21.2550 -21.2508 -21.2508 -21.2495 -21.2495 -9.3803 -9.3803 -9.3733 -9.3733 -8.3732 -8.3732 -8.2884 -8.2884 -8.0102 -8.0102 -7.9669 -7.9669 -7.9070 -7.9070 -7.8950 -7.8950 -6.9947 -6.9947 -6.8809 -6.8809 -6.8429 -6.8429 -6.6871 -6.6871 -6.6394 -6.6394 -6.6199 -6.6199 -6.5445 -6.5445 -6.3785 -6.3785 -5.9177 -5.9177 -5.8936 -5.8936 -5.8510 -5.8510 -5.8165 -5.8165 -5.7505 -5.7505 -5.6892 -5.6892 -5.5686 -5.5686 -5.5463 -5.5463 -4.2656 -4.2656 -3.6365 -3.6365 -2.2302 -2.2302 -2.0931 -2.0931 0.4676 0.4676 0.5081 0.5081 0.7750 0.7750 0.8009 0.8009 0.8289 0.8289 0.9617 0.9617 1.1535 1.1535 1.7002 1.7002 1.9179 1.9179 1.9908 1.9908 2.8029 2.8029 3.2354 3.2354 3.4640 3.4640 3.5302 3.5302 3.8563 3.8563 3.9417 3.9417 3.9620 3.9620 4.0215 4.0215 4.0709 4.0709 4.1181 4.1181 4.1637 4.1637 4.2604 4.2604 4.2747 4.2747 4.5709 4.5709 4.5852 4.5852 4.7381 4.7381 4.7612 4.7612 4.8516 4.8516 4.8662 4.8662 4.9866 4.9866 5.0596 5.0596 5.2162 5.2162 5.2652 5.2652 5.3940 5.3940 7.8586 7.8586 7.8819 7.8819 8.0955 8.0955 8.1789 8.1789 8.3976 8.3976 8.7416 8.7416 9.0066 9.0066 9.0409 9.0409 9.0530 9.0530 9.0689 9.0690 9.2086 9.2086 9.3034 9.3034 9.5307 9.5308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2531 ( 15306 PWs) bands (ev): -21.2567 -21.2567 -21.2556 -21.2556 -21.2505 -21.2505 -21.2498 -21.2498 -9.3783 -9.3783 -9.3748 -9.3748 -8.3553 -8.3553 -8.3137 -8.3137 -7.9944 -7.9944 -7.9730 -7.9730 -7.9058 -7.9058 -7.8990 -7.8990 -6.9730 -6.9730 -6.9152 -6.9152 -6.7636 -6.7636 -6.7169 -6.7169 -6.6799 -6.6799 -6.6133 -6.6133 -6.5334 -6.5334 -6.4342 -6.4342 -5.8921 -5.8921 -5.8828 -5.8828 -5.8356 -5.8356 -5.8044 -5.8044 -5.7492 -5.7492 -5.7020 -5.7020 -5.5861 -5.5861 -5.5532 -5.5532 -4.1093 -4.1093 -3.7971 -3.7971 -2.1969 -2.1969 -2.1277 -2.1277 0.4684 0.4684 0.4908 0.4908 0.7408 0.7408 0.7655 0.7655 0.8537 0.8537 0.9238 0.9238 1.3712 1.3712 1.6622 1.6622 1.8788 1.8788 1.9274 1.9274 2.9921 2.9921 3.3803 3.3803 3.4372 3.4372 3.5123 3.5123 3.6964 3.6964 3.8285 3.8285 3.9570 3.9570 4.0668 4.0668 4.1020 4.1020 4.1896 4.1896 4.2515 4.2515 4.3134 4.3134 4.3558 4.3558 4.4172 4.4172 4.5667 4.5667 4.6669 4.6669 4.7680 4.7680 4.8230 4.8230 4.9272 4.9272 4.9948 4.9948 5.0373 5.0373 5.1168 5.1168 5.1920 5.1920 5.2345 5.2345 7.8608 7.8608 7.8772 7.8772 8.1897 8.1897 8.2125 8.2125 8.4649 8.4649 8.8145 8.8145 8.8903 8.8903 8.9828 8.9828 9.1124 9.1124 9.3384 9.3384 9.4220 9.4220 9.5003 9.5004 9.5171 9.5172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2790-0.1858 ( 15313 PWs) bands (ev): -21.2564 -21.2564 -21.2550 -21.2550 -21.2509 -21.2509 -21.2501 -21.2501 -9.3780 -9.3780 -9.3719 -9.3719 -8.3894 -8.3894 -8.3061 -8.3061 -8.0655 -8.0655 -7.9341 -7.9341 -7.9085 -7.9085 -7.8396 -7.8396 -7.0666 -7.0666 -6.9329 -6.9329 -6.7685 -6.7685 -6.7332 -6.7332 -6.6532 -6.6532 -6.5948 -6.5948 -6.5409 -6.5409 -6.4454 -6.4454 -5.9098 -5.9098 -5.8768 -5.8768 -5.8377 -5.8377 -5.7902 -5.7902 -5.7460 -5.7460 -5.6898 -5.6898 -5.6094 -5.6094 -5.4857 -5.4857 -4.0409 -4.0409 -3.7099 -3.7099 -2.0962 -2.0962 -2.0487 -2.0487 0.4451 0.4451 0.5247 0.5247 0.6452 0.6452 0.6743 0.6743 0.9242 0.9242 0.9806 0.9806 1.4564 1.4564 1.5915 1.5915 1.7916 1.7916 1.8600 1.8600 2.9825 2.9825 3.1904 3.1904 3.2720 3.2720 3.6551 3.6551 3.7096 3.7096 3.7926 3.7926 3.8811 3.8811 3.9380 3.9380 3.9556 3.9556 4.0543 4.0543 4.1667 4.1667 4.2244 4.2244 4.3830 4.3830 4.4564 4.4564 4.5075 4.5075 4.6086 4.6086 4.6869 4.6869 4.7672 4.7672 4.8515 4.8515 4.9020 4.9020 4.9651 4.9651 5.0019 5.0019 5.2515 5.2515 5.4385 5.4385 7.9430 7.9430 8.1335 8.1335 8.2632 8.2632 8.3155 8.3155 8.4250 8.4250 8.7808 8.7808 8.8922 8.8922 8.9855 8.9855 9.1386 9.1386 9.3189 9.3189 9.3333 9.3333 9.3642 9.3642 9.8201 9.8201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2790 0.0673 ( 15316 PWs) bands (ev): -21.2566 -21.2566 -21.2549 -21.2549 -21.2510 -21.2510 -21.2499 -21.2499 -9.3786 -9.3786 -9.3716 -9.3716 -8.3732 -8.3732 -8.3236 -8.3236 -8.0644 -8.0644 -7.9470 -7.9470 -7.8997 -7.8997 -7.8369 -7.8369 -7.0658 -7.0658 -6.9012 -6.9012 -6.8321 -6.8321 -6.7132 -6.7132 -6.6493 -6.6493 -6.5793 -6.5793 -6.5462 -6.5462 -6.4389 -6.4389 -5.8962 -5.8962 -5.8759 -5.8759 -5.8546 -5.8546 -5.7691 -5.7691 -5.7453 -5.7453 -5.7012 -5.7012 -5.6167 -5.6167 -5.4995 -5.4995 -4.0802 -4.0802 -3.6587 -3.6587 -2.1221 -2.1221 -2.0181 -2.0181 0.4898 0.4898 0.5291 0.5291 0.6458 0.6458 0.7755 0.7755 0.8044 0.8044 0.8688 0.8688 1.5022 1.5022 1.5745 1.5745 1.7591 1.7591 1.9234 1.9234 2.9183 2.9183 3.2157 3.2157 3.2378 3.2378 3.6263 3.6263 3.7030 3.7030 3.8356 3.8356 3.9271 3.9271 4.0226 4.0226 4.0607 4.0607 4.1183 4.1183 4.1531 4.1531 4.2583 4.2583 4.3078 4.3078 4.3957 4.3957 4.4937 4.4937 4.5333 4.5333 4.6622 4.6622 4.6826 4.6826 4.7303 4.7303 4.9241 4.9241 5.0853 5.0853 5.1426 5.1426 5.2163 5.2163 5.3893 5.3893 7.8907 7.8907 8.1083 8.1083 8.3084 8.3084 8.4964 8.4964 8.5154 8.5154 8.7331 8.7331 8.8985 8.8985 9.0027 9.0027 9.1863 9.1863 9.2149 9.2149 9.2816 9.2816 9.4844 9.4844 9.6930 9.6931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2790-0.4389 ( 15353 PWs) bands (ev): -21.2559 -21.2559 -21.2555 -21.2555 -21.2506 -21.2506 -21.2504 -21.2504 -9.3795 -9.3795 -9.3698 -9.3698 -8.3959 -8.3959 -8.3075 -8.3075 -8.0501 -8.0501 -7.9507 -7.9507 -7.8957 -7.8957 -7.8433 -7.8433 -7.0574 -7.0574 -6.9162 -6.9162 -6.7910 -6.7910 -6.7127 -6.7127 -6.6670 -6.6670 -6.5911 -6.5911 -6.5434 -6.5434 -6.4869 -6.4869 -5.9079 -5.9079 -5.8577 -5.8577 -5.8213 -5.8213 -5.8001 -5.8001 -5.7372 -5.7372 -5.6672 -5.6672 -5.6048 -5.6048 -5.5250 -5.5250 -3.9190 -3.9190 -3.8286 -3.8286 -2.1051 -2.1051 -2.0484 -2.0484 0.4492 0.4492 0.5077 0.5077 0.5657 0.5657 0.7113 0.7113 0.9557 0.9557 1.0403 1.0403 1.5388 1.5388 1.5972 1.5972 1.6905 1.6905 1.8199 1.8199 3.0725 3.0725 3.2051 3.2051 3.4357 3.4357 3.5306 3.5306 3.5746 3.5746 3.6625 3.6625 3.8535 3.8535 3.8993 3.8993 4.0678 4.0678 4.1229 4.1229 4.1980 4.1980 4.2654 4.2654 4.4358 4.4358 4.5201 4.5201 4.5468 4.5468 4.6100 4.6100 4.6430 4.6430 4.7293 4.7293 4.8410 4.8410 4.9513 4.9513 5.0104 5.0104 5.0759 5.0759 5.1018 5.1018 5.2807 5.2807 7.8073 7.8073 7.9509 7.9509 8.3483 8.3483 8.4559 8.4559 8.5162 8.5162 8.7469 8.7469 8.8145 8.8145 8.8705 8.8705 9.2447 9.2447 9.3619 9.3619 9.4811 9.4811 9.5817 9.5817 9.6425 9.6426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5579 0.3716 ( 15326 PWs) bands (ev): -21.2553 -21.2553 -21.2551 -21.2551 -21.2510 -21.2510 -21.2508 -21.2508 -9.3795 -9.3795 -9.3663 -9.3663 -8.4306 -8.4306 -8.3225 -8.3225 -7.9869 -7.9869 -7.9692 -7.9692 -7.9129 -7.9129 -7.8270 -7.8270 -7.0790 -7.0790 -6.9645 -6.9645 -6.7890 -6.7890 -6.7596 -6.7596 -6.6398 -6.6398 -6.5929 -6.5929 -6.5822 -6.5822 -6.5088 -6.5088 -5.8826 -5.8826 -5.8549 -5.8549 -5.8274 -5.8274 -5.7553 -5.7553 -5.7175 -5.7175 -5.6587 -5.6587 -5.5679 -5.5679 -5.5371 -5.5371 -3.8166 -3.8166 -3.7826 -3.7826 -2.0177 -2.0177 -1.9628 -1.9628 0.3847 0.3847 0.5084 0.5084 0.5397 0.5397 0.7259 0.7259 0.9963 0.9963 1.1716 1.1716 1.4221 1.4221 1.4716 1.4716 1.6832 1.6832 1.8054 1.8054 3.1461 3.1461 3.2393 3.2393 3.2551 3.2551 3.2639 3.2639 3.5490 3.5490 3.6225 3.6225 3.6526 3.6526 3.8845 3.8845 3.9829 3.9829 4.0563 4.0563 4.1306 4.1306 4.1818 4.1818 4.2566 4.2566 4.3163 4.3163 4.5595 4.5595 4.6572 4.6572 4.7208 4.7208 4.8538 4.8538 4.8544 4.8544 4.9079 4.9079 4.9210 4.9210 4.9674 4.9674 5.1807 5.1807 5.4562 5.4562 7.7343 7.7343 7.9011 7.9011 8.3437 8.3437 8.4588 8.4588 8.6133 8.6133 8.9096 8.9096 9.0069 9.0069 9.0414 9.0414 9.0997 9.0997 9.2656 9.2656 9.6239 9.6239 9.6392 9.6392 9.7512 9.7512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5579 0.6247 ( 15305 PWs) bands (ev): -21.2553 -21.2553 -21.2552 -21.2552 -21.2508 -21.2508 -21.2507 -21.2507 -9.3768 -9.3768 -9.3703 -9.3703 -8.3986 -8.3986 -8.3419 -8.3419 -8.0241 -8.0241 -7.9877 -7.9877 -7.8735 -7.8735 -7.8264 -7.8264 -7.0519 -7.0519 -7.0031 -7.0031 -6.8094 -6.8094 -6.7558 -6.7558 -6.6514 -6.6514 -6.5956 -6.5956 -6.5272 -6.5272 -6.4759 -6.4759 -5.8979 -5.8979 -5.8667 -5.8667 -5.7989 -5.7989 -5.7842 -5.7842 -5.7378 -5.7378 -5.6716 -5.6716 -5.5691 -5.5691 -5.5295 -5.5295 -3.8035 -3.8035 -3.7867 -3.7867 -1.9922 -1.9922 -1.9645 -1.9645 0.4443 0.4443 0.5169 0.5169 0.6176 0.6176 0.6981 0.6981 0.8782 0.8782 0.9482 0.9482 1.4602 1.4602 1.4853 1.4853 1.7828 1.7828 1.8346 1.8346 3.1330 3.1330 3.1750 3.1750 3.3217 3.3217 3.3616 3.3616 3.6166 3.6166 3.7387 3.7387 3.7881 3.7881 3.8137 3.8137 3.9870 3.9870 4.0069 4.0069 4.1087 4.1087 4.1475 4.1475 4.2730 4.2730 4.2964 4.2964 4.3887 4.3887 4.5061 4.5061 4.5907 4.5907 4.6395 4.6395 4.8439 4.8439 4.9251 4.9251 5.0177 5.0177 5.1361 5.1361 5.2976 5.2976 5.3600 5.3600 7.9514 7.9514 8.2070 8.2070 8.4704 8.4704 8.4778 8.4778 8.6146 8.6146 8.8906 8.8906 8.9387 8.9387 9.0544 9.0544 9.2985 9.2985 9.3379 9.3379 9.4631 9.4631 9.5555 9.5555 9.7818 9.7818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15299 PWs) bands (ev): -21.2556 -21.2556 -21.2536 -21.2536 -21.2524 -21.2524 -21.2508 -21.2508 -9.3700 -9.3700 -9.3659 -9.3659 -8.4179 -8.4179 -8.3827 -8.3827 -7.9580 -7.9580 -7.9462 -7.9462 -7.9044 -7.9044 -7.8773 -7.8773 -6.9745 -6.9745 -6.9124 -6.9124 -6.7586 -6.7586 -6.7010 -6.7010 -6.6277 -6.6277 -6.5529 -6.5529 -6.5329 -6.5329 -6.4303 -6.4303 -5.9281 -5.9281 -5.9078 -5.9078 -5.8818 -5.8818 -5.8441 -5.8441 -5.7520 -5.7520 -5.6749 -5.6749 -5.5992 -5.5992 -5.5661 -5.5661 -4.0484 -4.0484 -3.7286 -3.7286 -2.2295 -2.2295 -2.1542 -2.1542 0.4260 0.4260 0.4533 0.4533 0.7458 0.7458 0.7523 0.7523 0.9565 0.9565 1.0267 1.0267 1.3236 1.3236 1.6522 1.6522 1.7401 1.7401 1.8434 1.8434 3.0228 3.0228 3.3104 3.3104 3.4601 3.4601 3.5048 3.5048 3.6856 3.6856 3.7703 3.7703 3.8441 3.8441 3.9464 3.9464 4.0409 4.0409 4.1613 4.1613 4.1885 4.1885 4.2717 4.2717 4.3727 4.3727 4.5138 4.5138 4.6340 4.6340 4.6764 4.6764 4.7511 4.7511 4.7921 4.7921 4.9187 4.9187 5.0199 5.0199 5.0963 5.0963 5.2232 5.2232 5.3128 5.3128 5.3620 5.3620 7.7870 7.7870 7.8665 7.8665 8.1719 8.1719 8.1846 8.1846 8.6674 8.6674 8.6801 8.6801 8.9334 8.9334 9.0315 9.0315 9.0901 9.0901 9.2686 9.2686 9.3548 9.3548 9.4837 9.4837 9.6433 9.6433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2531 ( 15291 PWs) bands (ev): -21.2551 -21.2551 -21.2541 -21.2541 -21.2520 -21.2520 -21.2512 -21.2512 -9.3687 -9.3687 -9.3663 -9.3663 -8.4119 -8.4119 -8.3909 -8.3909 -7.9562 -7.9562 -7.9473 -7.9473 -7.9128 -7.9128 -7.8722 -7.8722 -6.9439 -6.9439 -6.8962 -6.8962 -6.7384 -6.7384 -6.7031 -6.7031 -6.6489 -6.6489 -6.6227 -6.6227 -6.5237 -6.5237 -6.4688 -6.4688 -5.8979 -5.8979 -5.8550 -5.8550 -5.8414 -5.8414 -5.8066 -5.8066 -5.7411 -5.7411 -5.7142 -5.7142 -5.6442 -5.6442 -5.5982 -5.5982 -3.9643 -3.9643 -3.8038 -3.8038 -2.2286 -2.2286 -2.1896 -2.1896 0.4429 0.4429 0.4622 0.4622 0.7490 0.7490 0.7712 0.7712 0.9736 0.9736 1.0102 1.0102 1.4149 1.4149 1.5957 1.5957 1.7470 1.7470 1.8064 1.8064 3.1635 3.1635 3.2731 3.2731 3.4099 3.4099 3.5704 3.5704 3.6516 3.6516 3.7263 3.7263 3.7761 3.7761 3.8989 3.8989 3.9603 3.9603 4.0685 4.0685 4.2124 4.2124 4.3690 4.3690 4.4464 4.4464 4.5056 4.5056 4.6360 4.6360 4.6848 4.6848 4.7958 4.7958 4.8796 4.8796 4.9330 4.9330 5.0205 5.0205 5.0979 5.0979 5.1553 5.1553 5.2487 5.2487 5.3255 5.3255 7.6972 7.6972 7.8276 7.8276 8.1075 8.1075 8.2242 8.2242 8.7192 8.7192 8.8277 8.8277 9.0060 9.0060 9.1176 9.1176 9.2028 9.2028 9.3533 9.3533 9.4442 9.4442 9.4723 9.4724 9.5988 9.5988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2790-0.1858 ( 15294 PWs) bands (ev): -21.2550 -21.2550 -21.2538 -21.2538 -21.2522 -21.2522 -21.2513 -21.2513 -9.3707 -9.3707 -9.3646 -9.3646 -8.4447 -8.4447 -8.3691 -8.3691 -8.0452 -8.0452 -7.9226 -7.9226 -7.8901 -7.8901 -7.8102 -7.8102 -7.0369 -7.0369 -6.9304 -6.9304 -6.7854 -6.7854 -6.7293 -6.7293 -6.6229 -6.6229 -6.5641 -6.5641 -6.5148 -6.5148 -6.4552 -6.4552 -5.9095 -5.9095 -5.8695 -5.8695 -5.8399 -5.8399 -5.8109 -5.8109 -5.7623 -5.7623 -5.7297 -5.7297 -5.6147 -5.6147 -5.5277 -5.5277 -3.8894 -3.8894 -3.7184 -3.7184 -2.1241 -2.1241 -2.0932 -2.0932 0.4625 0.4625 0.5051 0.5051 0.6764 0.6764 0.7387 0.7387 0.8806 0.8806 0.9759 0.9759 1.4198 1.4198 1.5632 1.5632 1.6421 1.6421 1.8133 1.8133 3.1221 3.1221 3.2580 3.2580 3.3934 3.3934 3.4966 3.4966 3.5645 3.5645 3.6477 3.6477 3.7502 3.7502 3.8565 3.8565 4.0090 4.0090 4.0922 4.0922 4.2040 4.2040 4.2971 4.2971 4.3899 4.3899 4.4908 4.4908 4.5292 4.5292 4.5804 4.5804 4.6928 4.6928 4.7758 4.7758 4.8599 4.8599 4.9068 4.9068 4.9907 4.9907 5.1221 5.1221 5.2511 5.2511 5.3275 5.3275 7.8845 7.8845 8.0418 8.0418 8.2005 8.2005 8.3359 8.3359 8.7254 8.7254 8.8159 8.8159 8.8987 8.8987 9.2240 9.2240 9.3232 9.3232 9.3577 9.3577 9.3839 9.3839 9.5361 9.5361 9.7610 9.7612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2790 0.0673 ( 15301 PWs) bands (ev): -21.2552 -21.2552 -21.2538 -21.2538 -21.2522 -21.2522 -21.2511 -21.2511 -9.3717 -9.3717 -9.3642 -9.3642 -8.4446 -8.4446 -8.3714 -8.3714 -8.0262 -8.0262 -7.9295 -7.9295 -7.9025 -7.9025 -7.8073 -7.8073 -7.0229 -7.0229 -6.9146 -6.9146 -6.7813 -6.7813 -6.7451 -6.7451 -6.6440 -6.6440 -6.5998 -6.5998 -6.5221 -6.5221 -6.4251 -6.4251 -5.8878 -5.8878 -5.8769 -5.8769 -5.8476 -5.8476 -5.7998 -5.7998 -5.7561 -5.7561 -5.7106 -5.7106 -5.6279 -5.6279 -5.5402 -5.5402 -3.9129 -3.9129 -3.6966 -3.6966 -2.1322 -2.1322 -2.0742 -2.0742 0.4508 0.4508 0.4846 0.4846 0.7146 0.7146 0.7682 0.7682 0.8733 0.8733 0.9282 0.9282 1.3915 1.3915 1.5296 1.5296 1.6594 1.6594 1.8222 1.8222 3.0750 3.0750 3.2429 3.2429 3.4413 3.4413 3.5452 3.5452 3.6650 3.6650 3.7703 3.7703 3.8108 3.8108 3.8987 3.8987 3.9902 3.9902 4.0461 4.0461 4.1355 4.1355 4.2053 4.2053 4.3521 4.3521 4.4241 4.4241 4.5009 4.5009 4.5998 4.5998 4.6798 4.6798 4.7322 4.7322 4.8010 4.8010 4.9110 4.9110 5.0201 5.0201 5.1795 5.1795 5.2251 5.2251 5.3843 5.3843 7.8568 7.8568 8.0649 8.0649 8.2695 8.2695 8.4072 8.4072 8.7227 8.7227 8.7732 8.7732 8.9305 8.9305 9.0460 9.0460 9.2280 9.2280 9.3386 9.3386 9.4325 9.4325 9.5798 9.5798 9.6783 9.6783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2790-0.4389 ( 15312 PWs) bands (ev): -21.2545 -21.2545 -21.2542 -21.2542 -21.2519 -21.2519 -21.2516 -21.2516 -9.3696 -9.3696 -9.3645 -9.3645 -8.4344 -8.4344 -8.3961 -8.3961 -8.0014 -8.0014 -7.9552 -7.9552 -7.8645 -7.8645 -7.8336 -7.8336 -7.0002 -7.0002 -6.9140 -6.9140 -6.7997 -6.7997 -6.7605 -6.7605 -6.6119 -6.6119 -6.5855 -6.5855 -6.5329 -6.5329 -6.4673 -6.4673 -5.9036 -5.9036 -5.8801 -5.8801 -5.8140 -5.8140 -5.7832 -5.7832 -5.7467 -5.7467 -5.6764 -5.6764 -5.6366 -5.6366 -5.5885 -5.5885 -3.8243 -3.8243 -3.7785 -3.7785 -2.1336 -2.1336 -2.1053 -2.1053 0.4513 0.4513 0.4951 0.4951 0.7030 0.7030 0.7337 0.7337 0.8975 0.8975 1.0045 1.0045 1.5106 1.5106 1.5866 1.5866 1.6287 1.6287 1.7038 1.7038 3.0766 3.0766 3.2359 3.2359 3.3957 3.3957 3.5414 3.5414 3.5980 3.5980 3.6612 3.6612 3.7219 3.7219 3.8964 3.8964 3.9534 3.9534 3.9958 3.9958 4.2372 4.2372 4.2829 4.2829 4.3635 4.3635 4.5150 4.5150 4.5725 4.5725 4.6337 4.6337 4.7198 4.7198 4.8002 4.8002 4.8703 4.8703 4.9404 4.9404 5.0221 5.0221 5.0713 5.0713 5.1868 5.1868 5.2846 5.2846 7.6864 7.6864 7.9755 7.9755 8.2955 8.2955 8.4959 8.4959 8.7579 8.7579 8.8842 8.8842 8.9411 8.9411 9.0309 9.0309 9.3672 9.3672 9.4496 9.4496 9.5015 9.5015 9.6026 9.6026 9.6878 9.6878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5579 0.3716 ( 15312 PWs) bands (ev): -21.2542 -21.2542 -21.2540 -21.2540 -21.2520 -21.2520 -21.2519 -21.2519 -9.3702 -9.3702 -9.3636 -9.3636 -8.4563 -8.4563 -8.4056 -8.4056 -7.9838 -7.9838 -7.9621 -7.9621 -7.8523 -7.8523 -7.8192 -7.8192 -7.0455 -7.0455 -6.9637 -6.9637 -6.8234 -6.8234 -6.7439 -6.7439 -6.6521 -6.6521 -6.5852 -6.5852 -6.5171 -6.5171 -6.4874 -6.4874 -5.8920 -5.8920 -5.8720 -5.8720 -5.7959 -5.7959 -5.7653 -5.7653 -5.7381 -5.7381 -5.6579 -5.6579 -5.6299 -5.6299 -5.5784 -5.5784 -3.7320 -3.7320 -3.7133 -3.7133 -2.0348 -2.0348 -2.0102 -2.0102 0.4979 0.4979 0.5044 0.5044 0.6349 0.6349 0.6884 0.6884 0.8636 0.8636 0.9657 0.9657 1.4508 1.4508 1.4953 1.4953 1.6500 1.6500 1.7295 1.7295 3.0619 3.0619 3.1151 3.1151 3.3210 3.3210 3.3787 3.3787 3.5604 3.5604 3.6508 3.6508 3.7789 3.7789 3.8095 3.8095 3.9496 3.9496 3.9765 3.9765 4.1567 4.1567 4.1800 4.1800 4.2973 4.2973 4.3834 4.3834 4.5006 4.5006 4.5666 4.5666 4.7216 4.7216 4.7778 4.7778 4.8494 4.8494 4.8844 4.8844 4.9849 4.9849 5.0293 5.0293 5.2384 5.2384 5.2926 5.2926 7.9278 7.9278 7.9680 7.9680 8.4389 8.4389 8.4534 8.4534 8.8622 8.8622 8.8851 8.8851 9.0650 9.0650 9.2557 9.2557 9.3021 9.3021 9.4058 9.4058 9.5657 9.5657 9.6111 9.6111 9.8203 9.8205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5579 0.6247 ( 15329 PWs) bands (ev): -21.2544 -21.2544 -21.2543 -21.2543 -21.2517 -21.2517 -21.2517 -21.2517 -9.3723 -9.3723 -9.3636 -9.3636 -8.4660 -8.4660 -8.3737 -8.3737 -8.0220 -8.0220 -7.9439 -7.9439 -7.8836 -7.8836 -7.7901 -7.7901 -7.0271 -7.0271 -6.9528 -6.9528 -6.8148 -6.8148 -6.7852 -6.7852 -6.6899 -6.6899 -6.6434 -6.6434 -6.4643 -6.4643 -6.4245 -6.4245 -5.8770 -5.8770 -5.8587 -5.8587 -5.8161 -5.8161 -5.7795 -5.7795 -5.7488 -5.7488 -5.6863 -5.6863 -5.6022 -5.6022 -5.5766 -5.5766 -3.7288 -3.7288 -3.7192 -3.7192 -2.0193 -2.0193 -2.0037 -2.0037 0.5049 0.5049 0.5220 0.5220 0.6590 0.6590 0.7206 0.7206 0.7921 0.7921 0.9595 0.9595 1.2712 1.2712 1.3632 1.3632 1.7572 1.7572 1.8353 1.8353 3.1339 3.1339 3.2408 3.2408 3.3295 3.3295 3.4122 3.4122 3.6365 3.6365 3.6652 3.6652 3.7756 3.7756 3.8318 3.8318 3.9686 3.9686 4.0742 4.0742 4.1101 4.1101 4.1528 4.1528 4.2631 4.2631 4.3641 4.3641 4.4111 4.4111 4.4643 4.4643 4.5924 4.5924 4.6493 4.6493 4.6891 4.6891 4.8252 4.8252 5.0574 5.0574 5.1182 5.1182 5.3314 5.3314 5.3884 5.3884 8.0882 8.0882 8.2086 8.2086 8.3361 8.3361 8.4471 8.4471 8.7371 8.7371 8.7915 8.7915 8.9308 8.9308 9.0381 9.0381 9.4574 9.4574 9.5035 9.5035 9.6147 9.6147 9.7299 9.7299 9.8704 9.8704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9998 ev ! total energy = -558.71894560 Ry Harris-Foulkes estimate = -558.71894560 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -24.44905281 Ry hartree contribution = 66.93526602 Ry xc contribution = -176.67917788 Ry ewald contribution = -424.52598093 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaPSe3.save init_run : 5.54s CPU 5.71s WALL ( 1 calls) electrons : 217.43s CPU 219.14s WALL ( 1 calls) Called by init_run: wfcinit : 4.92s CPU 5.00s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 190.38s CPU 191.83s WALL ( 12 calls) sum_band : 24.98s CPU 25.16s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 1.91s CPU 1.97s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.29s WALL ( 350 calls) cegterg : 186.32s CPU 187.66s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.02s WALL ( 168 calls) addusdens : 1.10s CPU 1.11s WALL ( 12 calls) Called by *egterg: h_psi : 113.87s CPU 115.16s WALL ( 879 calls) s_psi : 9.53s CPU 9.61s WALL ( 879 calls) g_psi : 0.08s CPU 0.13s WALL ( 697 calls) cdiaghg : 47.68s CPU 47.79s WALL ( 851 calls) cegterg:over : 7.72s CPU 7.76s WALL ( 697 calls) cegterg:upda : 5.39s CPU 5.28s WALL ( 697 calls) cegterg:last : 1.90s CPU 1.92s WALL ( 168 calls) cdiaghg:chol : 2.03s CPU 2.00s WALL ( 851 calls) cdiaghg:inve : 1.58s CPU 1.60s WALL ( 851 calls) cdiaghg:para : 3.48s CPU 3.54s WALL ( 1702 calls) Called by h_psi: h_psi:vloc : 96.12s CPU 97.41s WALL ( 879 calls) h_psi:vnl : 17.55s CPU 17.55s WALL ( 879 calls) add_vuspsi : 8.63s CPU 8.62s WALL ( 879 calls) General routines calbec : 12.02s CPU 12.03s WALL ( 1047 calls) fft : 0.31s CPU 0.32s WALL ( 366 calls) ffts : 0.06s CPU 0.06s WALL ( 96 calls) fftw : 110.60s CPU 112.04s WALL ( 343760 calls) interpolate : 0.14s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 73.37s CPU 74.16s WALL ( 344222 calls) PWSCF : 3m53.68s CPU 4m 5.60s WALL This run was terminated on: 22:44:31 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=