Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 6:15 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 31 8 2726 1567 228 Max 45 32 9 2735 1591 239 Sum 3239 2241 625 196785 113851 16733 bravais-lattice index = 14 lattice parameter (alat) = 10.2249 a.u. unit-cell volume = 1536.6710 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 67.0000 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)= 10.224929 celldm(2)= 1.009721 celldm(3)= 1.423634 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.009721 0.000000 ) a(3) = ( 0.000000 0.000000 1.423634 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.990372 -0.000000 ) b(3) = ( 0.000000 0.000000 0.702428 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) Mg 10.00 24.30500 Mg( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7118171 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5048606 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7118171 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5048606 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7118171 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5048606 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7118171 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5048606 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 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 0.2341425), wk = 0.0416667 k( 3) = ( 0.0000000 0.2475931 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2475931 0.2341425), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4951861 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4951861 0.2341425), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2341425), wk = 0.0833333 k( 9) = ( 0.2500000 0.2475931 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2475931 0.2341425), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4951861 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4951861 0.2341425), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2341425), wk = 0.0416667 k( 15) = ( -0.5000000 0.2475931 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2475931 0.2341425), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4951861 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4951861 0.2341425), 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 = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 196785 G-vectors FFT dimensions: ( 64, 72, 96) Smooth grid: 113851 G-vectors FFT dimensions: ( 54, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 420, 106) NL pseudopotentials 0.44 Mb ( 210, 136) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2735) G-vector shells 0.01 Mb ( 1390) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.72 Mb ( 420, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.44 Mb ( 136, 2, 106) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 87.97103, renormalised to 88.00000 Starting wfc are 104 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.0 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 14.5 secs total energy = -910.25848098 Ry Harris-Foulkes estimate = -910.69869198 Ry estimated scf accuracy < 0.94906990 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.9 total cpu time spent up to now is 23.1 secs total energy = -910.37178151 Ry Harris-Foulkes estimate = -910.37371990 Ry estimated scf accuracy < 0.01012353 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 6.2 total cpu time spent up to now is 36.5 secs total energy = -910.37583412 Ry Harris-Foulkes estimate = -910.37574076 Ry estimated scf accuracy < 0.00069579 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-07, avg # of iterations = 3.4 total cpu time spent up to now is 46.5 secs total energy = -910.37604014 Ry Harris-Foulkes estimate = -910.37599080 Ry estimated scf accuracy < 0.00006034 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-08, avg # of iterations = 2.2 total cpu time spent up to now is 55.6 secs total energy = -910.37605411 Ry Harris-Foulkes estimate = -910.37605143 Ry estimated scf accuracy < 0.00000226 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 2.6 total cpu time spent up to now is 64.8 secs total energy = -910.37605474 Ry Harris-Foulkes estimate = -910.37605470 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-11, avg # of iterations = 3.8 total cpu time spent up to now is 74.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14225 PWs) bands (ev): -72.1039 -72.1039 -72.1038 -72.1038 -72.1038 -72.1038 -72.1037 -72.1037 -48.8625 -48.8625 -48.8622 -48.8622 -48.8617 -48.8617 -48.8613 -48.8613 -39.0564 -39.0564 -39.0558 -39.0558 -39.0550 -39.0550 -39.0546 -39.0546 -38.7844 -38.7844 -38.7838 -38.7838 -38.7832 -38.7832 -38.7827 -38.7827 -38.7436 -38.7436 -38.7430 -38.7430 -38.7429 -38.7429 -38.7422 -38.7422 -20.9187 -20.9187 -20.9149 -20.9149 -20.9129 -20.9129 -20.9069 -20.9069 -20.7501 -20.7501 -20.7465 -20.7465 -20.7439 -20.7439 -20.7386 -20.7386 -20.7273 -20.7273 -20.7269 -20.7269 -20.7141 -20.7141 -20.7136 -20.7136 -4.1433 -4.1433 -2.3297 -2.3297 -1.5726 -1.5726 -0.8230 -0.8230 -0.5019 -0.5019 -0.3715 -0.3715 0.1354 0.1354 0.2515 0.2515 0.4352 0.4352 1.3546 1.3546 1.5071 1.5071 1.7386 1.7386 5.0584 5.0584 5.6505 5.6505 6.5606 6.5606 6.5879 6.5879 6.7742 6.7742 6.8288 6.8288 7.2453 7.2453 7.7397 7.7397 8.0084 8.0084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2341 ( 14218 PWs) bands (ev): -72.1039 -72.1039 -72.1039 -72.1039 -72.1038 -72.1038 -72.1037 -72.1037 -48.8625 -48.8625 -48.8623 -48.8623 -48.8616 -48.8616 -48.8614 -48.8614 -39.0563 -39.0563 -39.0560 -39.0560 -39.0548 -39.0548 -39.0547 -39.0547 -38.7842 -38.7842 -38.7840 -38.7840 -38.7831 -38.7831 -38.7828 -38.7828 -38.7434 -38.7434 -38.7431 -38.7431 -38.7428 -38.7428 -38.7424 -38.7424 -20.9177 -20.9177 -20.9158 -20.9158 -20.9113 -20.9113 -20.9083 -20.9083 -20.7486 -20.7486 -20.7454 -20.7454 -20.7445 -20.7445 -20.7406 -20.7406 -20.7273 -20.7273 -20.7271 -20.7271 -20.7140 -20.7140 -20.7137 -20.7137 -3.8920 -3.8920 -3.1687 -3.1687 -0.6430 -0.6430 -0.6361 -0.6361 -0.3213 -0.3213 -0.1847 -0.1847 -0.1102 -0.1102 0.0048 0.0048 0.1984 0.1984 0.9071 0.9071 1.6807 1.6807 1.8103 1.8103 5.3117 5.3117 5.8545 5.8545 6.2308 6.2308 6.5820 6.5820 6.8792 6.8792 7.0203 7.0203 7.2857 7.2857 7.6105 7.6105 7.9854 7.9854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2476-0.0000 ( 14213 PWs) bands (ev): -72.1039 -72.1039 -72.1038 -72.1038 -72.1038 -72.1038 -72.1037 -72.1037 -48.8624 -48.8624 -48.8620 -48.8620 -48.8618 -48.8618 -48.8614 -48.8614 -39.0562 -39.0562 -39.0557 -39.0557 -39.0552 -39.0552 -39.0546 -39.0546 -38.7842 -38.7842 -38.7836 -38.7836 -38.7834 -38.7834 -38.7827 -38.7827 -38.7435 -38.7435 -38.7431 -38.7431 -38.7428 -38.7428 -38.7423 -38.7423 -20.9178 -20.9178 -20.9138 -20.9138 -20.9136 -20.9136 -20.9081 -20.9081 -20.7496 -20.7496 -20.7469 -20.7469 -20.7433 -20.7433 -20.7394 -20.7394 -20.7256 -20.7256 -20.7250 -20.7250 -20.7163 -20.7163 -20.7156 -20.7156 -3.8695 -3.8695 -2.0716 -2.0716 -1.9057 -1.9057 -1.3571 -1.3571 -0.3092 -0.3092 -0.2665 -0.2665 -0.1481 -0.1481 0.3415 0.3415 0.4206 0.4206 1.2158 1.2158 1.3606 1.3606 1.5382 1.5382 5.5390 5.5390 6.0420 6.0420 6.3511 6.3511 6.4578 6.4578 7.1096 7.1096 7.3744 7.3744 7.4803 7.4803 7.9199 7.9201 8.1604 8.1605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2476 0.2341 ( 14254 PWs) bands (ev): -72.1039 -72.1039 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8623 -48.8623 -48.8621 -48.8621 -48.8617 -48.8617 -48.8615 -48.8615 -39.0561 -39.0561 -39.0558 -39.0558 -39.0552 -39.0552 -39.0549 -39.0549 -38.7841 -38.7841 -38.7838 -38.7838 -38.7833 -38.7833 -38.7830 -38.7830 -38.7434 -38.7434 -38.7431 -38.7431 -38.7429 -38.7429 -38.7426 -38.7426 -20.9168 -20.9168 -20.9148 -20.9148 -20.9123 -20.9123 -20.9095 -20.9095 -20.7480 -20.7480 -20.7452 -20.7452 -20.7448 -20.7448 -20.7414 -20.7414 -20.7256 -20.7256 -20.7253 -20.7253 -20.7162 -20.7162 -20.7159 -20.7159 -3.6213 -3.6213 -2.9067 -2.9067 -1.6876 -1.6876 -1.0714 -1.0714 -0.4220 -0.4220 -0.0276 -0.0276 0.1025 0.1025 0.4416 0.4416 0.5066 0.5066 0.9783 0.9783 1.2666 1.2666 1.4694 1.4694 5.6416 5.6416 5.6697 5.6697 6.6620 6.6620 6.8618 6.8618 6.8810 6.8810 6.9814 6.9814 7.0562 7.0562 7.5911 7.5911 8.1176 8.1176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4952 0.0000 ( 14246 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8621 -48.8621 -48.8621 -48.8621 -48.8617 -48.8617 -48.8617 -48.8617 -39.0557 -39.0557 -39.0557 -39.0557 -39.0552 -39.0552 -39.0552 -39.0552 -38.7839 -38.7839 -38.7839 -38.7839 -38.7832 -38.7832 -38.7832 -38.7832 -38.7433 -38.7433 -38.7433 -38.7433 -38.7427 -38.7427 -38.7427 -38.7427 -20.9157 -20.9157 -20.9157 -20.9157 -20.9110 -20.9110 -20.9110 -20.9110 -20.7484 -20.7484 -20.7484 -20.7484 -20.7414 -20.7414 -20.7414 -20.7414 -20.7212 -20.7212 -20.7212 -20.7212 -20.7204 -20.7204 -20.7204 -20.7204 -3.0819 -3.0819 -3.0819 -3.0819 -1.3303 -1.3303 -1.3303 -1.3303 -0.7861 -0.7861 -0.7861 -0.7861 0.1934 0.1934 0.1934 0.1934 0.8995 0.8995 0.8995 0.8995 1.2518 1.2518 1.2518 1.2518 5.8139 5.8139 5.8139 5.8139 6.9356 6.9356 6.9356 6.9356 6.9812 6.9812 6.9812 6.9812 8.2332 8.2332 8.2332 8.2332 8.4948 8.4948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4952 0.2341 ( 14254 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8620 -48.8620 -48.8620 -48.8620 -48.8618 -48.8618 -48.8618 -48.8618 -39.0557 -39.0557 -39.0556 -39.0556 -39.0553 -39.0553 -39.0553 -39.0553 -38.7838 -38.7838 -38.7837 -38.7837 -38.7834 -38.7834 -38.7833 -38.7833 -38.7432 -38.7432 -38.7432 -38.7432 -38.7428 -38.7428 -38.7428 -38.7428 -20.9145 -20.9145 -20.9145 -20.9145 -20.9122 -20.9122 -20.9122 -20.9122 -20.7467 -20.7467 -20.7466 -20.7466 -20.7432 -20.7432 -20.7432 -20.7432 -20.7211 -20.7211 -20.7210 -20.7210 -20.7207 -20.7207 -20.7206 -20.7206 -2.8434 -2.8434 -2.8433 -2.8433 -2.1575 -2.1575 -2.1573 -2.1573 0.1309 0.1309 0.1322 0.1322 0.3542 0.3542 0.3557 0.3557 0.6751 0.6751 0.6766 0.6766 1.0748 1.0748 1.0757 1.0757 5.8181 5.8181 5.8185 5.8185 5.9920 5.9920 5.9921 5.9921 7.5896 7.5896 7.5901 7.5901 8.2613 8.2613 8.2617 8.2617 8.6511 8.6513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14223 PWs) bands (ev): -72.1039 -72.1039 -72.1038 -72.1038 -72.1038 -72.1038 -72.1037 -72.1037 -48.8624 -48.8624 -48.8620 -48.8620 -48.8618 -48.8618 -48.8614 -48.8614 -39.0562 -39.0562 -39.0556 -39.0556 -39.0552 -39.0552 -39.0548 -39.0548 -38.7842 -38.7842 -38.7836 -38.7836 -38.7834 -38.7834 -38.7828 -38.7828 -38.7435 -38.7435 -38.7431 -38.7431 -38.7428 -38.7428 -38.7424 -38.7424 -20.9178 -20.9178 -20.9140 -20.9140 -20.9134 -20.9134 -20.9081 -20.9081 -20.7496 -20.7496 -20.7469 -20.7469 -20.7431 -20.7431 -20.7393 -20.7393 -20.7258 -20.7258 -20.7251 -20.7251 -20.7165 -20.7165 -20.7157 -20.7157 -3.8664 -3.8664 -2.0811 -2.0811 -1.9493 -1.9493 -1.2629 -1.2629 -0.4222 -0.4222 -0.2732 -0.2732 0.0153 0.0153 0.1062 0.1062 0.6102 0.6102 1.3324 1.3324 1.3378 1.3378 1.5534 1.5534 5.6949 5.6949 6.0006 6.0006 6.1204 6.1204 6.4299 6.4299 6.6792 6.6792 7.0835 7.0835 7.5317 7.5317 7.7571 7.7571 8.1084 8.4999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2341 ( 14262 PWs) bands (ev): -72.1039 -72.1039 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8624 -48.8624 -48.8622 -48.8622 -48.8617 -48.8617 -48.8615 -48.8615 -39.0561 -39.0561 -39.0558 -39.0558 -39.0552 -39.0552 -39.0550 -39.0550 -38.7841 -38.7841 -38.7838 -38.7838 -38.7834 -38.7834 -38.7830 -38.7830 -38.7434 -38.7434 -38.7431 -38.7431 -38.7430 -38.7430 -38.7426 -38.7426 -20.9168 -20.9168 -20.9147 -20.9147 -20.9123 -20.9123 -20.9095 -20.9095 -20.7480 -20.7480 -20.7453 -20.7453 -20.7445 -20.7445 -20.7413 -20.7413 -20.7258 -20.7258 -20.7254 -20.7254 -20.7164 -20.7164 -20.7160 -20.7160 -3.6193 -3.6193 -2.9105 -2.9105 -1.6910 -1.6910 -1.0955 -1.0955 -0.3007 -0.3007 -0.0715 -0.0715 0.2036 0.2036 0.3067 0.3067 0.4266 0.4266 0.9515 0.9515 1.4625 1.4625 1.5508 1.5508 5.7176 5.7176 5.8466 5.8466 6.0886 6.0886 6.4987 6.4987 6.6435 6.6435 6.7163 6.7163 7.0656 7.0656 7.2317 7.2317 8.2601 8.2602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2476-0.0000 ( 14218 PWs) bands (ev): -72.1039 -72.1039 -72.1038 -72.1038 -72.1038 -72.1038 -72.1037 -72.1037 -48.8623 -48.8623 -48.8619 -48.8619 -48.8619 -48.8619 -48.8615 -48.8615 -39.0561 -39.0561 -39.0555 -39.0555 -39.0554 -39.0554 -39.0548 -39.0548 -38.7841 -38.7841 -38.7837 -38.7837 -38.7834 -38.7834 -38.7829 -38.7829 -38.7435 -38.7435 -38.7432 -38.7432 -38.7427 -38.7427 -38.7424 -38.7424 -20.9173 -20.9173 -20.9143 -20.9143 -20.9131 -20.9131 -20.9091 -20.9091 -20.7496 -20.7496 -20.7476 -20.7476 -20.7431 -20.7431 -20.7404 -20.7404 -20.7240 -20.7240 -20.7234 -20.7234 -20.7175 -20.7175 -20.7168 -20.7168 -3.6032 -3.6032 -2.0413 -2.0413 -1.8281 -1.8281 -1.2023 -1.2023 -0.8032 -0.8032 -0.2720 -0.2720 -0.2444 -0.2444 0.0265 0.0265 0.2528 0.2528 1.2105 1.2105 1.2410 1.2410 1.4503 1.4503 6.1948 6.1948 6.2626 6.2626 6.3462 6.3462 6.5156 6.5156 7.1209 7.1209 7.2237 7.2237 7.7516 7.7516 8.2635 8.2636 8.3154 8.3155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2476 0.2341 ( 14234 PWs) bands (ev): -72.1039 -72.1039 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8623 -48.8623 -48.8620 -48.8620 -48.8618 -48.8618 -48.8616 -48.8616 -39.0560 -39.0560 -39.0556 -39.0556 -39.0553 -39.0553 -39.0550 -39.0550 -38.7840 -38.7840 -38.7837 -38.7837 -38.7834 -38.7834 -38.7831 -38.7831 -38.7433 -38.7433 -38.7431 -38.7431 -38.7429 -38.7429 -38.7426 -38.7426 -20.9162 -20.9162 -20.9141 -20.9141 -20.9129 -20.9129 -20.9104 -20.9104 -20.7479 -20.7479 -20.7459 -20.7459 -20.7446 -20.7446 -20.7422 -20.7422 -20.7240 -20.7240 -20.7237 -20.7237 -20.7174 -20.7174 -20.7170 -20.7170 -3.3591 -3.3591 -2.6584 -2.6584 -1.8061 -1.8061 -1.1781 -1.1781 -0.7486 -0.7486 -0.3105 -0.3105 -0.0819 -0.0819 0.3542 0.3542 0.5852 0.5852 0.9235 0.9235 1.2362 1.2362 1.3931 1.3931 6.1101 6.1101 6.2439 6.2439 6.3895 6.3895 6.5067 6.5067 6.7538 6.7538 6.9981 6.9981 7.7694 7.7694 7.8921 7.8921 8.2947 8.2947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4952 0.0000 ( 14216 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8621 -48.8621 -48.8621 -48.8621 -48.8617 -48.8617 -48.8617 -48.8617 -39.0558 -39.0558 -39.0558 -39.0558 -39.0551 -39.0551 -39.0551 -39.0551 -38.7839 -38.7839 -38.7839 -38.7839 -38.7831 -38.7831 -38.7831 -38.7831 -38.7434 -38.7434 -38.7434 -38.7434 -38.7425 -38.7425 -38.7425 -38.7425 -20.9158 -20.9158 -20.9158 -20.9158 -20.9113 -20.9113 -20.9113 -20.9113 -20.7489 -20.7489 -20.7489 -20.7489 -20.7422 -20.7422 -20.7422 -20.7422 -20.7204 -20.7204 -20.7204 -20.7204 -20.7198 -20.7198 -20.7198 -20.7198 -2.8687 -2.8687 -2.8687 -2.8687 -1.1070 -1.1070 -1.1070 -1.1070 -0.7930 -0.7930 -0.7930 -0.7930 -0.4186 -0.4186 -0.4186 -0.4186 0.4478 0.4478 0.4478 0.4478 1.4280 1.4280 1.4280 1.4280 6.1102 6.1102 6.1102 6.1102 6.9898 6.9898 6.9898 6.9898 7.2871 7.2871 7.2871 7.2871 8.5956 8.5956 8.5956 8.5957 9.1715 9.1715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4952 0.2341 ( 14224 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8620 -48.8620 -48.8620 -48.8620 -48.8618 -48.8618 -48.8618 -48.8618 -39.0556 -39.0556 -39.0556 -39.0556 -39.0553 -39.0553 -39.0553 -39.0553 -38.7837 -38.7837 -38.7837 -38.7837 -38.7833 -38.7833 -38.7833 -38.7833 -38.7432 -38.7432 -38.7432 -38.7432 -38.7427 -38.7427 -38.7427 -38.7427 -20.9147 -20.9147 -20.9147 -20.9147 -20.9123 -20.9123 -20.9123 -20.9123 -20.7473 -20.7473 -20.7473 -20.7473 -20.7439 -20.7439 -20.7439 -20.7439 -20.7203 -20.7203 -20.7203 -20.7203 -20.7200 -20.7200 -20.7200 -20.7200 -2.6334 -2.6334 -2.6333 -2.6333 -1.9567 -1.9567 -1.9565 -1.9565 -0.4106 -0.4106 -0.4103 -0.4103 -0.0514 -0.0514 -0.0505 -0.0505 0.5508 0.5508 0.5515 0.5515 1.2858 1.2858 1.2860 1.2860 6.4060 6.4060 6.4060 6.4060 6.6035 6.6035 6.6043 6.6043 7.0280 7.0280 7.0289 7.0289 8.0380 8.0380 8.0392 8.0392 9.1143 9.1153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14226 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8621 -48.8621 -48.8621 -48.8621 -48.8617 -48.8617 -48.8617 -48.8617 -39.0557 -39.0557 -39.0557 -39.0557 -39.0552 -39.0552 -39.0552 -39.0552 -38.7838 -38.7838 -38.7838 -38.7838 -38.7832 -38.7832 -38.7832 -38.7832 -38.7433 -38.7433 -38.7433 -38.7433 -38.7426 -38.7426 -38.7426 -38.7426 -20.9158 -20.9158 -20.9158 -20.9158 -20.9109 -20.9109 -20.9109 -20.9109 -20.7483 -20.7483 -20.7483 -20.7483 -20.7411 -20.7411 -20.7411 -20.7411 -20.7218 -20.7218 -20.7218 -20.7218 -20.7204 -20.7204 -20.7204 -20.7204 -3.0769 -3.0769 -3.0769 -3.0769 -1.3786 -1.3786 -1.3786 -1.3786 -0.7485 -0.7485 -0.7485 -0.7485 0.2161 0.2161 0.2161 0.2161 1.0652 1.0652 1.0652 1.0652 1.2012 1.2012 1.2012 1.2012 5.8770 5.8770 5.8770 5.8770 6.6672 6.6672 6.6672 6.6672 7.0526 7.0526 7.0526 7.0526 7.4011 7.4011 7.4011 7.4011 7.6987 7.6987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2341 ( 14234 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8620 -48.8620 -48.8620 -48.8620 -48.8618 -48.8618 -48.8618 -48.8618 -39.0556 -39.0556 -39.0556 -39.0556 -39.0554 -39.0554 -39.0553 -39.0553 -38.7837 -38.7837 -38.7837 -38.7837 -38.7834 -38.7834 -38.7833 -38.7833 -38.7432 -38.7432 -38.7431 -38.7431 -38.7428 -38.7428 -38.7428 -38.7428 -20.9146 -20.9146 -20.9145 -20.9145 -20.9120 -20.9120 -20.9120 -20.9120 -20.7466 -20.7466 -20.7465 -20.7465 -20.7429 -20.7429 -20.7428 -20.7428 -20.7218 -20.7218 -20.7217 -20.7217 -20.7206 -20.7206 -20.7206 -20.7206 -2.8499 -2.8499 -2.8498 -2.8498 -2.1410 -2.1410 -2.1409 -2.1409 0.0005 0.0005 0.0010 0.0010 0.3716 0.3716 0.3725 0.3725 0.8329 0.8329 0.8331 0.8331 1.1982 1.1982 1.1987 1.1987 5.6688 5.6688 5.6692 5.6692 5.8079 5.8079 5.8095 5.8095 6.8481 6.8481 6.8488 6.8488 8.0547 8.0547 8.0567 8.0567 8.9278 8.9280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2476 0.0000 ( 14232 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8621 -48.8621 -48.8621 -48.8621 -48.8617 -48.8617 -48.8617 -48.8617 -39.0557 -39.0557 -39.0557 -39.0557 -39.0552 -39.0552 -39.0552 -39.0552 -38.7839 -38.7839 -38.7839 -38.7839 -38.7832 -38.7832 -38.7832 -38.7832 -38.7433 -38.7433 -38.7433 -38.7433 -38.7426 -38.7426 -38.7426 -38.7426 -20.9159 -20.9159 -20.9159 -20.9159 -20.9112 -20.9112 -20.9112 -20.9112 -20.7489 -20.7489 -20.7489 -20.7489 -20.7421 -20.7421 -20.7421 -20.7421 -20.7207 -20.7207 -20.7207 -20.7207 -20.7198 -20.7198 -20.7198 -20.7198 -2.8664 -2.8664 -2.8664 -2.8664 -1.1443 -1.1443 -1.1443 -1.1443 -0.7385 -0.7385 -0.7385 -0.7385 -0.4604 -0.4604 -0.4604 -0.4604 0.5332 0.5332 0.5332 0.5332 1.4258 1.4258 1.4258 1.4258 6.0522 6.0522 6.0522 6.0522 7.1623 7.1623 7.1623 7.1623 7.3722 7.3722 7.3722 7.3722 7.7013 7.7013 7.7013 7.7013 8.4452 8.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2476 0.2341 ( 14220 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8620 -48.8620 -48.8620 -48.8620 -48.8618 -48.8618 -48.8618 -48.8618 -39.0556 -39.0556 -39.0556 -39.0556 -39.0553 -39.0553 -39.0553 -39.0553 -38.7837 -38.7837 -38.7837 -38.7837 -38.7833 -38.7833 -38.7833 -38.7833 -38.7432 -38.7432 -38.7432 -38.7432 -38.7427 -38.7427 -38.7427 -38.7427 -20.9147 -20.9147 -20.9147 -20.9147 -20.9123 -20.9123 -20.9123 -20.9123 -20.7473 -20.7473 -20.7472 -20.7472 -20.7438 -20.7438 -20.7437 -20.7437 -20.7207 -20.7207 -20.7207 -20.7207 -20.7199 -20.7199 -20.7199 -20.7199 -2.6400 -2.6400 -2.6399 -2.6399 -1.9409 -1.9409 -1.9408 -1.9408 -0.4407 -0.4407 -0.4404 -0.4404 -0.0307 -0.0307 -0.0298 -0.0298 0.5306 0.5306 0.5313 0.5313 1.3977 1.3977 1.3981 1.3981 6.0363 6.0363 6.0368 6.0368 6.5930 6.5930 6.5936 6.5936 7.1068 7.1068 7.1074 7.1074 7.9948 7.9948 7.9963 7.9963 8.9127 8.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4952 0.0000 ( 14180 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8621 -48.8621 -48.8621 -48.8621 -48.8617 -48.8617 -48.8617 -48.8617 -39.0557 -39.0557 -39.0557 -39.0557 -39.0551 -39.0551 -39.0551 -39.0551 -38.7839 -38.7839 -38.7839 -38.7839 -38.7831 -38.7831 -38.7831 -38.7831 -38.7433 -38.7433 -38.7433 -38.7433 -38.7425 -38.7425 -38.7425 -38.7425 -20.9160 -20.9160 -20.9160 -20.9160 -20.9114 -20.9114 -20.9114 -20.9114 -20.7495 -20.7495 -20.7495 -20.7495 -20.7429 -20.7429 -20.7429 -20.7429 -20.7196 -20.7196 -20.7196 -20.7196 -20.7192 -20.7192 -20.7192 -20.7192 -2.5388 -2.5388 -2.5388 -2.5388 -1.2718 -1.2718 -1.2718 -1.2718 -0.6416 -0.6416 -0.6416 -0.6416 -0.4896 -0.4896 -0.4896 -0.4896 -0.2179 -0.2179 -0.2179 -0.2179 1.4162 1.4162 1.4162 1.4162 6.1076 6.1076 6.1076 6.1076 7.6478 7.6478 7.6478 7.6478 7.8640 7.8640 7.8640 7.8640 8.1612 8.1612 8.1612 8.1612 9.5262 9.5262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4952 0.2341 ( 14200 PWs) bands (ev): -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -72.1038 -48.8620 -48.8620 -48.8620 -48.8620 -48.8618 -48.8618 -48.8618 -48.8618 -39.0556 -39.0556 -39.0556 -39.0556 -39.0553 -39.0553 -39.0553 -39.0553 -38.7837 -38.7837 -38.7837 -38.7837 -38.7833 -38.7833 -38.7833 -38.7833 -38.7432 -38.7432 -38.7432 -38.7432 -38.7426 -38.7426 -38.7426 -38.7426 -20.9148 -20.9148 -20.9148 -20.9148 -20.9125 -20.9125 -20.9125 -20.9125 -20.7478 -20.7478 -20.7478 -20.7478 -20.7446 -20.7446 -20.7446 -20.7446 -20.7197 -20.7197 -20.7197 -20.7197 -20.7194 -20.7194 -20.7194 -20.7194 -2.3087 -2.3087 -2.3087 -2.3087 -1.6507 -1.6507 -1.6507 -1.6507 -1.0227 -1.0227 -1.0227 -1.0227 -0.5575 -0.5575 -0.5575 -0.5575 0.5944 0.5944 0.5944 0.5944 1.3509 1.3509 1.3509 1.3509 6.2739 6.2739 6.2739 6.2739 7.2081 7.2081 7.2081 7.2081 7.7453 7.7453 7.7453 7.7453 7.7722 7.7722 7.7722 7.7722 9.4023 9.4024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.4481 ev ! total energy = -910.37605476 Ry Harris-Foulkes estimate = -910.37605476 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -767.29741371 Ry hartree contribution = 383.81807747 Ry xc contribution = -138.31817299 Ry ewald contribution = -388.57854553 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaMgH3.save init_run : 3.06s CPU 3.15s WALL ( 1 calls) electrons : 70.13s CPU 70.89s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.73s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 61.63s CPU 62.24s WALL ( 7 calls) sum_band : 8.20s CPU 8.33s WALL ( 7 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.06s CPU 0.07s WALL ( 8 calls) newd : 0.10s CPU 0.12s WALL ( 8 calls) mix_rho : 0.04s CPU 0.05s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 270 calls) cegterg : 61.05s CPU 61.60s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.12s WALL ( 126 calls) addusdens : 0.09s CPU 0.09s WALL ( 7 calls) Called by *egterg: h_psi : 41.14s CPU 41.68s WALL ( 604 calls) s_psi : 0.83s CPU 0.84s WALL ( 604 calls) g_psi : 0.06s CPU 0.05s WALL ( 460 calls) cdiaghg : 15.02s CPU 15.07s WALL ( 586 calls) cegterg:over : 2.33s CPU 2.37s WALL ( 460 calls) cegterg:upda : 1.76s CPU 1.73s WALL ( 460 calls) cegterg:last : 0.65s CPU 0.65s WALL ( 126 calls) cdiaghg:chol : 0.58s CPU 0.59s WALL ( 586 calls) cdiaghg:inve : 0.44s CPU 0.42s WALL ( 586 calls) cdiaghg:para : 1.02s CPU 0.96s WALL ( 1172 calls) Called by h_psi: h_psi:vloc : 38.90s CPU 39.38s WALL ( 604 calls) h_psi:vnl : 2.12s CPU 2.20s WALL ( 604 calls) add_vuspsi : 0.83s CPU 0.87s WALL ( 604 calls) General routines calbec : 1.76s CPU 1.79s WALL ( 730 calls) fft : 0.20s CPU 0.20s WALL ( 232 calls) ffts : 0.03s CPU 0.03s WALL ( 60 calls) fftw : 44.36s CPU 44.95s WALL ( 170812 calls) interpolate : 0.10s CPU 0.09s WALL ( 60 calls) Parallel routines fft_scatter : 26.71s CPU 27.36s WALL ( 171104 calls) PWSCF : 1m19.92s CPU 1m22.14s WALL This run was terminated on: 23: 7:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=