Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:43:36 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 36 processors 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 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 48 13 4668 2219 333 Max 80 49 14 4674 2247 341 Sum 2865 1749 497 168135 80363 12155 bravais-lattice index = 14 lattice parameter (alat) = 9.6093 a.u. unit-cell volume = 1313.3271 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.609257 celldm(2)= 1.011603 celldm(3)= 1.480039 celldm(4)= 0.150571 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 1.011603 0.000000 ) a(3) = ( 0.000000 0.222851 1.463166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.988530 -0.150560 ) b(3) = ( 0.000000 0.000000 0.683450 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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 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 Mg 10.00 24.30500 Mg( 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 ) ( 0.1114253 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7315829 ) 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 ) ( 0.1114253 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7315829 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2278165), wk = 0.0416667 k( 3) = ( 0.0000000 0.2471326 -0.0376400), wk = 0.0416667 k( 4) = ( 0.0000000 0.2471326 0.1901765), wk = 0.0416667 k( 5) = ( 0.0000000 0.2471326 -0.2654566), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4942652 0.0752801), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4942652 0.3030966), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2278165), wk = 0.0833333 k( 10) = ( 0.2500000 0.2471326 -0.0376400), wk = 0.0833333 k( 11) = ( 0.2500000 0.2471326 0.1901765), wk = 0.0833333 k( 12) = ( 0.2500000 0.2471326 -0.2654566), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4942652 0.0752801), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4942652 0.3030966), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2278165), wk = 0.0416667 k( 17) = ( -0.5000000 0.2471326 -0.0376400), wk = 0.0416667 k( 18) = ( -0.5000000 0.2471326 0.1901765), wk = 0.0416667 k( 19) = ( -0.5000000 0.2471326 -0.2654566), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4942652 0.0752801), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4942652 0.3030966), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 168135 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 80363 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 570, 72) NL pseudopotentials 1.30 Mb ( 285, 300) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4670) G-vector shells 0.04 Mb ( 4605) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.50 Mb ( 570, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.66 Mb ( 300, 2, 72) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 59.99688, renormalised to 60.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 2.6 total cpu time spent up to now is 15.2 secs total energy = -365.98777336 Ry Harris-Foulkes estimate = -366.08230864 Ry estimated scf accuracy < 0.24611767 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 3.2 total cpu time spent up to now is 21.3 secs total energy = -366.01847005 Ry Harris-Foulkes estimate = -366.03991272 Ry estimated scf accuracy < 0.04020540 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-05, avg # of iterations = 5.3 total cpu time spent up to now is 28.6 secs total energy = -366.02912792 Ry Harris-Foulkes estimate = -366.03158169 Ry estimated scf accuracy < 0.00552641 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-06, avg # of iterations = 3.3 total cpu time spent up to now is 35.0 secs total energy = -366.03031586 Ry Harris-Foulkes estimate = -366.03054512 Ry estimated scf accuracy < 0.00042214 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 41.8 secs total energy = -366.03046604 Ry Harris-Foulkes estimate = -366.03048666 Ry estimated scf accuracy < 0.00004389 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-08, avg # of iterations = 2.5 total cpu time spent up to now is 47.6 secs total energy = -366.03047888 Ry Harris-Foulkes estimate = -366.03047900 Ry estimated scf accuracy < 0.00000146 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 3.6 total cpu time spent up to now is 54.6 secs total energy = -366.03047969 Ry Harris-Foulkes estimate = -366.03047962 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 60.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10071 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -7.9414 -7.9414 -6.3136 -6.3136 -5.8745 -5.8745 -4.0618 -4.0618 -3.4747 -3.4747 -2.9157 -2.9157 -1.2409 -1.2409 0.4119 0.4119 0.8781 0.8781 1.5600 1.5600 1.7087 1.7087 2.2463 2.2463 2.3356 2.3356 2.6320 2.6320 3.0476 3.0476 4.0458 4.0458 4.2912 4.2912 4.5496 4.5496 4.7980 4.7980 5.2852 5.2852 6.0558 6.0558 6.6611 6.6611 7.3293 7.3293 7.8268 7.8268 8.4360 8.4360 8.5323 8.5323 9.1383 9.1383 9.2822 9.2822 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 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 0.2278 ( 10055 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3527 -35.3527 -7.7265 -7.7265 -7.1040 -7.1040 -4.8461 -4.8461 -3.9379 -3.9379 -3.6456 -3.6456 -3.6074 -3.6074 -0.7701 -0.7701 -0.0080 -0.0080 1.1373 1.1373 1.6289 1.6289 1.7491 1.7491 2.1133 2.1133 2.5215 2.5215 2.5243 2.5243 3.2156 3.2156 3.7014 3.7014 4.6181 4.6181 4.6309 4.6309 4.8629 4.8629 5.3829 5.3829 5.6451 5.6451 6.0880 6.0880 7.5466 7.5466 8.0070 8.0070 8.1145 8.1145 8.3588 8.3588 8.6879 8.6879 8.8104 8.8104 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 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 0.2471-0.0376 ( 10028 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -7.8391 -7.8391 -6.2380 -6.2380 -5.8189 -5.8189 -4.3895 -4.3895 -3.6919 -3.6919 -2.9434 -2.9434 -1.0150 -1.0150 0.2389 0.2389 0.9263 0.9263 1.4577 1.4577 1.7621 1.7621 2.2420 2.2420 2.2911 2.2911 2.7090 2.7090 3.2653 3.2653 3.7805 3.7805 4.1515 4.1515 4.8193 4.8193 4.8658 4.8658 5.1790 5.1790 5.5587 5.5587 6.1852 6.1852 7.9557 7.9557 8.4479 8.4479 8.9282 8.9282 8.9992 8.9992 9.4952 9.4952 9.5584 9.5584 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 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 0.2471 0.1902 ( 10052 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -7.6456 -7.6456 -6.9877 -6.9877 -4.8234 -4.8234 -4.2345 -4.2345 -3.9417 -3.9417 -3.5784 -3.5784 -0.2224 -0.2224 -0.1802 -0.1802 1.0198 1.0198 1.1219 1.1219 1.7552 1.7552 1.9998 1.9998 2.5545 2.5545 2.8585 2.8585 3.6131 3.6131 3.6614 3.6614 4.4082 4.4082 4.4884 4.4884 4.9439 4.9439 5.0892 5.0892 5.7466 5.7466 5.9765 5.9765 7.4122 7.4122 8.1640 8.1640 8.5614 8.5614 8.8827 8.8827 9.4911 9.4911 9.6210 9.6213 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 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 0.2471-0.2655 ( 10050 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -7.6110 -7.6110 -7.0464 -7.0464 -4.8035 -4.8035 -4.2825 -4.2825 -3.8313 -3.8313 -3.5679 -3.5679 -0.8904 -0.8904 0.4899 0.4899 0.8491 0.8491 1.5266 1.5266 1.8629 1.8629 1.9703 1.9703 2.4388 2.4388 2.6847 2.6847 3.3992 3.3992 3.8639 3.8639 4.2209 4.2209 4.4548 4.4548 4.5503 4.5503 5.5064 5.5064 5.5556 5.5556 5.9566 5.9566 7.9708 7.9708 8.4722 8.4722 8.5160 8.5160 8.7668 8.7668 9.0011 9.0011 9.3868 9.3868 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 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 = 0.0000-0.4943 0.0753 ( 10054 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3527 -35.3527 -7.7226 -7.7226 -6.1498 -6.1498 -5.7643 -5.7643 -4.7171 -4.7171 -3.9064 -3.9064 -2.9206 -2.9206 -0.8410 -0.8410 -0.0323 -0.0323 1.3245 1.3245 1.3272 1.3272 1.6356 1.6356 2.0414 2.0414 2.4129 2.4129 2.6204 2.6204 3.4051 3.4051 3.4408 3.4408 4.4247 4.4247 4.8813 4.8813 4.9211 4.9211 5.1604 5.1604 5.5222 5.5222 5.9247 5.9247 8.2193 8.2193 8.7429 8.7429 9.3696 9.3696 9.5195 9.5195 9.8413 9.8413 9.8687 9.8687 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 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 = 0.0000-0.4943 0.3031 ( 10058 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3528 -35.3528 -7.5173 -7.5173 -6.9207 -6.9207 -4.7857 -4.7857 -4.5677 -4.5677 -4.1178 -4.1178 -3.5348 -3.5348 -0.4460 -0.4460 0.1522 0.1522 0.8232 0.8232 1.4681 1.4681 1.5911 1.5911 1.8504 1.8504 2.5418 2.5418 2.7465 2.7465 3.7118 3.7118 3.9707 3.9707 4.1601 4.1601 4.6288 4.6288 4.6843 4.6843 5.0578 5.0578 5.4079 5.4079 5.7689 5.7689 8.3538 8.3538 8.5743 8.5743 9.1462 9.1462 9.2160 9.2160 9.9593 9.9593 10.0743 10.0744 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 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 = 0.2500-0.0000-0.0000 ( 10045 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -7.7114 -7.7114 -6.2950 -6.2950 -6.0829 -6.0829 -4.4382 -4.4382 -3.6806 -3.6806 -1.9630 -1.9630 -1.7881 -1.7881 0.0149 0.0149 1.0524 1.0524 1.1801 1.1801 2.0891 2.0891 2.5357 2.5357 2.6726 2.6726 2.7980 2.7980 3.0949 3.0949 3.5952 3.5952 4.1788 4.1788 4.2415 4.2415 5.0404 5.0404 5.2215 5.2215 5.2430 5.2430 6.3238 6.3238 7.4811 7.4811 8.5961 8.5961 8.7483 8.7483 8.9707 8.9707 9.4843 9.4843 9.5465 9.5465 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 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 = 0.2500-0.0000 0.2278 ( 10044 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -7.5169 -7.5169 -6.9707 -6.9707 -5.4026 -5.4026 -4.7544 -4.7544 -3.3252 -3.3252 -2.5461 -2.5461 -1.2169 -1.2169 -0.4183 -0.4183 1.3123 1.3123 1.5834 1.5834 1.9120 1.9120 2.2666 2.2666 2.5015 2.5015 2.9636 2.9636 3.1955 3.1955 3.6430 3.6430 3.7767 3.7767 4.2719 4.2719 4.9248 4.9248 5.0806 5.0806 5.5878 5.5878 6.0347 6.0347 7.9646 7.9646 8.3225 8.3225 8.8847 8.8847 9.0562 9.0562 9.4779 9.4779 9.5917 9.5917 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 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 = 0.2500 0.2471-0.0376 ( 10048 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3527 -35.3527 -7.6165 -7.6165 -6.2511 -6.2511 -6.0124 -6.0124 -4.4876 -4.4876 -3.9274 -3.9274 -2.1916 -2.1916 -1.7674 -1.7674 -0.0316 -0.0316 0.6330 0.6330 1.2662 1.2662 1.6825 1.6825 2.4332 2.4332 2.7815 2.7815 3.1792 3.1792 3.4893 3.4893 3.8463 3.8463 4.0272 4.0272 4.6457 4.6457 4.9425 4.9425 5.2156 5.2156 5.4284 5.4284 6.4230 6.4230 8.2095 8.2095 8.6234 8.6234 8.7020 8.7020 8.9260 8.9260 9.5509 9.5509 9.7938 9.7938 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 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 = 0.2500 0.2471 0.1902 ( 10048 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -7.4409 -7.4409 -6.8704 -6.8704 -5.3904 -5.3904 -4.7904 -4.7904 -3.5121 -3.5121 -2.8271 -2.8271 -1.0702 -1.0702 -0.6990 -0.6990 1.0259 1.0259 1.6031 1.6031 1.7007 1.7007 2.1371 2.1371 2.7427 2.7427 2.8933 2.8933 3.2699 3.2699 3.9528 3.9528 4.4370 4.4370 4.5336 4.5336 5.0437 5.0437 5.4065 5.4065 5.6069 5.6069 5.7752 5.7752 7.8381 7.8381 8.5090 8.5090 8.8140 8.8140 9.2134 9.2134 9.3502 9.3502 9.9517 9.9518 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 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 = 0.2500 0.2471-0.2655 ( 10042 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -7.4121 -7.4121 -6.9169 -6.9169 -5.3760 -5.3760 -4.7703 -4.7703 -3.6076 -3.6076 -2.6507 -2.6507 -1.4792 -1.4792 -0.2010 -0.2010 0.8513 0.8513 1.4373 1.4373 1.9375 1.9375 2.2862 2.2862 2.6844 2.6844 2.9307 2.9307 3.2775 3.2775 3.6335 3.6335 4.1321 4.1321 4.4090 4.4090 4.8854 4.8854 5.4760 5.4760 5.6441 5.6441 6.3393 6.3393 8.1464 8.1464 8.6673 8.6673 8.8348 8.8348 9.0894 9.0894 9.5844 9.5844 9.6984 9.6984 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 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 = 0.2500-0.4943 0.0753 ( 10062 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3527 -35.3527 -7.5095 -7.5095 -6.2040 -6.2040 -5.9399 -5.9399 -4.5742 -4.5742 -4.1516 -4.1516 -2.3075 -2.3075 -1.8289 -1.8289 -0.0543 -0.0543 0.5158 0.5158 0.9724 0.9724 1.3366 1.3366 2.4953 2.4953 3.1797 3.1797 3.2527 3.2527 3.4844 3.4844 3.6906 3.6906 4.5660 4.5660 4.8675 4.8675 5.1128 5.1128 5.2595 5.2595 5.7991 5.7991 6.2631 6.2631 8.4435 8.4435 8.6129 8.6129 9.4047 9.4047 9.6352 9.6352 9.6549 9.6549 9.9735 9.9735 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 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 = 0.2500-0.4943 0.3031 ( 10065 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6557 -35.6557 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3528 -35.3528 -7.3252 -7.3252 -6.8093 -6.8093 -5.3744 -5.3744 -4.8313 -4.8313 -3.7706 -3.7706 -2.9051 -2.9051 -1.3558 -1.3558 -0.5504 -0.5504 0.8468 0.8468 1.3765 1.3765 1.6680 1.6680 1.9874 1.9874 2.7693 2.7693 2.9926 2.9926 3.8265 3.8265 4.0135 4.0135 4.3594 4.3594 4.7066 4.7066 5.0610 5.0610 5.4900 5.4900 5.7029 5.7029 5.8883 5.8883 8.8372 8.8372 8.9195 8.9195 9.3171 9.3171 9.4179 9.4179 9.7892 9.7893 9.9902 9.9902 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 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 ( 10028 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6556 -35.6556 -35.6556 -35.6556 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3528 -35.3528 -7.0835 -7.0835 -7.0835 -7.0835 -5.4255 -5.4255 -5.4255 -5.4255 -2.8152 -2.8152 -2.8152 -2.8152 -0.9018 -0.9018 -0.9018 -0.9018 1.2945 1.2945 1.2945 1.2945 2.1073 2.1073 2.1073 2.1073 3.1742 3.1742 3.1742 3.1742 3.2585 3.2585 3.2585 3.2585 4.2317 4.2317 4.2317 4.2317 4.6374 4.6374 4.6374 4.6374 5.6195 5.6195 5.6195 5.6195 8.3957 8.3957 8.3957 8.3957 9.2139 9.2139 9.2139 9.2139 9.9947 9.9947 9.9947 9.9947 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 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 0.2278 ( 10038 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6556 -35.6556 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -7.0383 -7.0383 -7.0376 -7.0376 -5.5805 -5.5805 -5.5788 -5.5788 -2.4187 -2.4187 -2.4153 -2.4153 -1.2552 -1.2552 -1.2546 -1.2546 1.5595 1.5595 1.5637 1.5637 2.3309 2.3309 2.3341 2.3341 2.5075 2.5075 2.5182 2.5182 3.0503 3.0503 3.0510 3.0510 4.4439 4.4439 4.4486 4.4486 4.9229 4.9229 4.9249 4.9249 5.4140 5.4140 5.4191 5.4191 8.8066 8.8066 8.8102 8.8102 9.2901 9.2901 9.2934 9.2934 9.7681 9.7681 9.7690 9.7690 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 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 0.2471-0.0376 ( 10062 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6557 -35.6557 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3528 -35.3528 -7.0113 -7.0113 -7.0112 -7.0112 -5.3917 -5.3917 -5.3915 -5.3915 -2.9670 -2.9670 -2.9667 -2.9667 -1.1191 -1.1191 -1.1186 -1.1186 0.7536 0.7536 0.7538 0.7538 2.2197 2.2197 2.2236 2.2236 3.3383 3.3383 3.3434 3.3434 3.8659 3.8659 3.8740 3.8740 4.3034 4.3034 4.3116 4.3116 4.7537 4.7537 4.7581 4.7581 6.0215 6.0215 6.0268 6.0268 8.8482 8.8482 8.8494 8.8494 9.1947 9.1947 9.2008 9.2008 9.9983 9.9983 10.0020 10.0021 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 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 0.2471 0.1902 ( 10054 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6557 -35.6557 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -6.9700 -6.9700 -6.9693 -6.9693 -5.5380 -5.5380 -5.5362 -5.5362 -2.5305 -2.5305 -2.5273 -2.5273 -1.6126 -1.6126 -1.6121 -1.6121 1.1421 1.1421 1.1455 1.1455 2.2413 2.2413 2.2433 2.2433 2.7357 2.7357 2.7438 2.7438 3.8821 3.8821 3.8888 3.8888 4.5205 4.5205 4.5241 4.5241 5.1641 5.1641 5.1674 5.1674 5.6017 5.6017 5.6130 5.6130 8.7339 8.7339 8.7361 8.7361 9.4476 9.4476 9.4528 9.4528 9.8064 9.8064 9.8093 9.8093 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 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 0.2471-0.2655 ( 10052 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6557 -35.6557 -35.3787 -35.3787 -35.3786 -35.3786 -35.3528 -35.3528 -35.3527 -35.3527 -6.9672 -6.9672 -6.9664 -6.9664 -5.5399 -5.5399 -5.5380 -5.5380 -2.6612 -2.6612 -2.6582 -2.6582 -1.3731 -1.3731 -1.3721 -1.3721 1.0353 1.0353 1.0390 1.0390 2.1503 2.1503 2.1520 2.1520 2.9697 2.9697 2.9729 2.9729 3.4552 3.4552 3.4652 3.4652 4.5173 4.5173 4.5180 4.5180 5.1951 5.1951 5.2092 5.2092 5.8794 5.8794 5.8815 5.8815 9.0520 9.0520 9.0533 9.0533 9.3990 9.3990 9.4041 9.4041 10.0236 10.0236 10.0289 10.0289 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 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 =-0.5000-0.4943 0.0753 ( 10036 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6557 -35.6557 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3528 -35.3528 -6.9327 -6.9327 -6.9327 -6.9327 -5.3595 -5.3595 -5.3595 -5.3595 -3.1391 -3.1391 -3.1391 -3.1391 -1.2620 -1.2620 -1.2620 -1.2620 0.4664 0.4664 0.4664 0.4664 1.9924 1.9924 1.9924 1.9924 3.4886 3.4886 3.4886 3.4886 3.8368 3.8368 3.8368 3.8368 5.0863 5.0863 5.0863 5.0863 5.3527 5.3527 5.3527 5.3527 6.2981 6.2981 6.2981 6.2981 8.5614 8.5614 8.5614 8.5614 9.3985 9.3985 9.3985 9.3985 9.8901 9.8902 9.8902 9.8902 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 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 =-0.5000-0.4943 0.3031 ( 10062 PWs) bands (ev): -68.7124 -68.7124 -68.7124 -68.7124 -35.6557 -35.6557 -35.6557 -35.6557 -35.3787 -35.3787 -35.3787 -35.3787 -35.3528 -35.3528 -35.3527 -35.3527 -6.8926 -6.8926 -6.8918 -6.8918 -5.5008 -5.5008 -5.4989 -5.4989 -2.7731 -2.7731 -2.7704 -2.7704 -1.7173 -1.7173 -1.7163 -1.7163 0.8708 0.8708 0.8749 0.8749 2.2167 2.2167 2.2235 2.2235 2.7400 2.7400 2.7489 2.7489 3.7994 3.7994 3.8069 3.8069 5.2324 5.2324 5.2350 5.2350 5.5826 5.5826 5.5843 5.5843 6.0595 6.0595 6.0778 6.0778 8.6808 8.6808 8.6844 8.6844 9.4338 9.4338 9.4388 9.4388 9.9537 9.9537 9.9644 9.9644 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 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 7.0218 ev ! total energy = -366.03047971 Ry Harris-Foulkes estimate = -366.03047971 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -211.17423332 Ry hartree contribution = 121.80246899 Ry xc contribution = -70.29109597 Ry ewald contribution = -206.36761941 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file MgP4.save init_run : 2.16s CPU 2.25s WALL ( 1 calls) electrons : 55.43s CPU 56.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.68s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 46.36s CPU 46.84s WALL ( 9 calls) sum_band : 7.73s CPU 8.17s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.29s CPU 1.70s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.30s WALL ( 399 calls) cegterg : 41.94s CPU 42.36s WALL ( 189 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.77s WALL ( 189 calls) addusdens : 0.70s CPU 1.09s WALL ( 9 calls) Called by *egterg: h_psi : 26.76s CPU 27.09s WALL ( 842 calls) s_psi : 3.30s CPU 3.27s WALL ( 842 calls) g_psi : 0.09s CPU 0.08s WALL ( 632 calls) cdiaghg : 7.49s CPU 7.50s WALL ( 800 calls) cegterg:over : 1.90s CPU 1.94s WALL ( 632 calls) cegterg:upda : 1.70s CPU 1.74s WALL ( 632 calls) cegterg:last : 0.57s CPU 0.58s WALL ( 189 calls) cdiaghg:chol : 0.50s CPU 0.45s WALL ( 800 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 800 calls) cdiaghg:para : 0.49s CPU 0.51s WALL ( 1600 calls) Called by h_psi: h_psi:vloc : 19.78s CPU 20.04s WALL ( 842 calls) h_psi:vnl : 6.82s CPU 6.92s WALL ( 842 calls) add_vuspsi : 3.70s CPU 3.77s WALL ( 842 calls) General routines calbec : 4.20s CPU 4.24s WALL ( 1031 calls) fft : 0.18s CPU 0.16s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 21.44s CPU 21.65s WALL ( 181352 calls) interpolate : 0.07s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 8.50s CPU 8.44s WALL ( 181697 calls) PWSCF : 1m 1.04s CPU 1m 4.19s WALL This run was terminated on: 20:44:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=