Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:17:26 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 52 43 11 4622 3471 479 Max 53 44 12 4633 3486 490 Sum 3781 3103 847 333073 250435 34881 bravais-lattice index = 14 lattice parameter (alat) = 12.9847 a.u. unit-cell volume = 3380.9465 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 166.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.984685 celldm(2)= 1.000000 celldm(3)= 1.783255 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.783255 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.560772 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Mo 14.00 95.94000 Mo( 1.00) Na 9.00 22.98980 Na( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1869241), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1869241), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1869241), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1869241), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.1869241), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.1869241), wk = 0.1250000 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 = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 333073 G-vectors FFT dimensions: ( 75, 75, 135) Smooth grid: 250435 G-vectors FFT dimensions: ( 72, 72, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.75 Mb ( 900, 200) NL pseudopotentials 3.85 Mb ( 450, 560) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.04 Mb ( 4631) G-vector shells 0.02 Mb ( 2218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.99 Mb ( 900, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 3.42 Mb ( 560, 2, 200) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 165.96037, renormalised to 166.00000 Starting wfc are 196 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.9 secs per-process dynamical memory: 93.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 3.6 total cpu time spent up to now is 44.8 secs total energy = -1280.15885548 Ry Harris-Foulkes estimate = -1280.37109293 Ry estimated scf accuracy < 0.39052347 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 4.3 total cpu time spent up to now is 65.6 secs total energy = -1280.21510741 Ry Harris-Foulkes estimate = -1280.31746345 Ry estimated scf accuracy < 0.22944584 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 81.7 secs total energy = -1280.25320614 Ry Harris-Foulkes estimate = -1280.29527364 Ry estimated scf accuracy < 0.14445250 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 2.0 total cpu time spent up to now is 96.5 secs total energy = -1280.27286476 Ry Harris-Foulkes estimate = -1280.27339277 Ry estimated scf accuracy < 0.00302822 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 8.8 total cpu time spent up to now is 123.1 secs total energy = -1280.27335086 Ry Harris-Foulkes estimate = -1280.27433812 Ry estimated scf accuracy < 0.00342425 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 2.0 total cpu time spent up to now is 138.1 secs total energy = -1280.27383511 Ry Harris-Foulkes estimate = -1280.27387171 Ry estimated scf accuracy < 0.00011087 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 154.7 secs total energy = -1280.27385441 Ry Harris-Foulkes estimate = -1280.27385356 Ry estimated scf accuracy < 0.00000224 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.1 total cpu time spent up to now is 176.7 secs total energy = -1280.27385506 Ry Harris-Foulkes estimate = -1280.27385539 Ry estimated scf accuracy < 0.00000070 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 193.7 secs total energy = -1280.27385523 Ry Harris-Foulkes estimate = -1280.27385524 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-11, avg # of iterations = 2.0 total cpu time spent up to now is 210.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31153 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7911 -47.7911 -47.7910 -47.7910 -47.6220 -47.6220 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8389 -19.8389 -19.8389 -19.8389 -19.8355 -19.8355 -19.8354 -19.8354 -19.6692 -19.6692 -19.6691 -19.6691 -19.6616 -19.6616 -19.6615 -19.6615 -19.6598 -19.6598 -19.6598 -19.6598 -19.6595 -19.6595 -19.6592 -19.6592 -19.6548 -19.6548 -19.6547 -19.6547 -19.4912 -19.4912 -19.4911 -19.4911 -19.4905 -19.4905 -19.4905 -19.4905 -11.9832 -11.9832 -11.8599 -11.8599 -11.5548 -11.5548 -11.4494 -11.4494 -11.4481 -11.4481 -11.4403 -11.4403 -11.4387 -11.4387 -11.4131 -11.4131 -11.3850 -11.3850 -11.3730 -11.3730 -11.3727 -11.3727 -11.3626 -11.3626 -1.5889 -1.5889 -1.4953 -1.4953 -1.1667 -1.1667 -1.0549 -1.0549 -1.0326 -1.0326 -0.9898 -0.9898 -0.9522 -0.9522 -0.8824 -0.8824 -0.8778 -0.8778 -0.7161 -0.7161 -0.5987 -0.5987 -0.5423 -0.5423 -0.5303 -0.5303 -0.5231 -0.5231 -0.5097 -0.5097 -0.4489 -0.4489 -0.1995 -0.1995 -0.1837 -0.1837 0.1028 0.1028 0.2896 0.2896 0.3370 0.3370 0.3794 0.3794 0.3944 0.3944 0.6991 0.6991 0.7241 0.7241 0.7980 0.7980 0.8615 0.8615 0.9087 0.9087 0.9682 0.9682 0.9764 0.9764 1.0492 1.0492 1.0596 1.0596 1.0679 1.0679 1.1001 1.1001 1.1213 1.1213 1.1573 1.1573 4.1300 4.1300 4.2174 4.2174 4.2176 4.2176 4.3078 4.3078 4.3256 4.3256 4.4135 4.4135 6.4160 6.4160 6.4192 6.4192 6.5600 6.5600 6.5636 6.5636 6.9073 6.9073 8.3936 8.3936 8.5313 8.5313 8.9242 8.9242 9.8136 9.8136 10.0727 10.0727 10.4375 10.4388 10.5174 10.5174 10.5858 10.5859 10.6657 10.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9351 0.9351 0.9344 0.9344 0.0184 0.0184 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1869 ( 31266 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7911 -47.7911 -47.7910 -47.7910 -47.6220 -47.6220 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8390 -19.8390 -19.8389 -19.8389 -19.8356 -19.8356 -19.8354 -19.8354 -19.6692 -19.6692 -19.6691 -19.6691 -19.6617 -19.6617 -19.6616 -19.6616 -19.6599 -19.6599 -19.6598 -19.6598 -19.6595 -19.6595 -19.6593 -19.6593 -19.6549 -19.6549 -19.6548 -19.6548 -19.4913 -19.4913 -19.4912 -19.4912 -19.4906 -19.4906 -19.4906 -19.4906 -11.9587 -11.9587 -11.8993 -11.8993 -11.5107 -11.5107 -11.4474 -11.4474 -11.4460 -11.4460 -11.4450 -11.4450 -11.4413 -11.4413 -11.4395 -11.4395 -11.3819 -11.3819 -11.3760 -11.3760 -11.3701 -11.3701 -11.3650 -11.3650 -1.5402 -1.5402 -1.4961 -1.4961 -1.1329 -1.1329 -1.0519 -1.0519 -1.0288 -1.0288 -1.0129 -1.0129 -0.9857 -0.9857 -0.9323 -0.9323 -0.8124 -0.8124 -0.8066 -0.8066 -0.6454 -0.6454 -0.6356 -0.6356 -0.5608 -0.5608 -0.4854 -0.4854 -0.4340 -0.4340 -0.4217 -0.4217 -0.2743 -0.2743 -0.2615 -0.2615 0.3103 0.3103 0.3262 0.3262 0.4255 0.4255 0.4909 0.4909 0.5095 0.5095 0.6523 0.6523 0.6787 0.6787 0.8119 0.8119 0.8142 0.8142 0.8928 0.8928 0.9208 0.9208 0.9833 0.9833 0.9966 0.9966 1.0283 1.0283 1.0505 1.0505 1.0733 1.0733 1.1075 1.1075 1.1240 1.1240 4.1585 4.1585 4.2011 4.2011 4.2402 4.2402 4.2853 4.2853 4.3486 4.3486 4.3924 4.3924 6.4498 6.4498 6.4532 6.4532 6.5216 6.5216 6.5252 6.5252 7.1508 7.1508 7.7604 7.7604 8.9146 8.9146 8.9611 8.9611 9.8832 9.8832 10.0790 10.0790 10.3710 10.3710 10.4541 10.4542 10.5260 10.5283 10.5366 10.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9795 0.9795 0.7288 0.7288 0.0891 0.0891 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 31303 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7911 -47.7911 -47.7910 -47.7910 -47.6220 -47.6220 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8386 -19.8386 -19.8385 -19.8385 -19.8361 -19.8361 -19.8359 -19.8359 -19.6694 -19.6694 -19.6693 -19.6693 -19.6617 -19.6617 -19.6617 -19.6617 -19.6603 -19.6603 -19.6602 -19.6602 -19.6586 -19.6586 -19.6584 -19.6584 -19.6553 -19.6553 -19.6552 -19.6552 -19.4913 -19.4913 -19.4912 -19.4912 -19.4906 -19.4906 -19.4906 -19.4906 -11.9360 -11.9360 -11.8368 -11.8368 -11.5371 -11.5371 -11.4632 -11.4632 -11.4609 -11.4609 -11.4555 -11.4555 -11.4341 -11.4341 -11.4117 -11.4117 -11.4048 -11.4048 -11.3946 -11.3946 -11.3869 -11.3869 -11.3710 -11.3710 -1.5465 -1.5465 -1.4573 -1.4573 -1.1605 -1.1605 -1.0705 -1.0705 -1.0092 -1.0092 -0.9876 -0.9876 -0.9712 -0.9712 -0.9025 -0.9025 -0.8785 -0.8785 -0.7320 -0.7320 -0.6750 -0.6750 -0.6224 -0.6224 -0.5657 -0.5657 -0.4862 -0.4862 -0.3710 -0.3710 -0.2889 -0.2889 -0.2128 -0.2128 -0.1782 -0.1782 0.1944 0.1944 0.3751 0.3751 0.3984 0.3984 0.4877 0.4877 0.5210 0.5210 0.6028 0.6028 0.6792 0.6792 0.7057 0.7057 0.7257 0.7257 0.8176 0.8176 0.8739 0.8739 0.9412 0.9412 0.9909 0.9909 1.0266 1.0266 1.0547 1.0547 1.0825 1.0825 1.0962 1.0962 1.1370 1.1370 4.1573 4.1573 4.1965 4.1965 4.2404 4.2404 4.2868 4.2868 4.3451 4.3451 4.4078 4.4078 6.3340 6.3340 6.4095 6.4095 6.5048 6.5048 6.5143 6.5143 7.4896 7.4896 8.7716 8.7716 9.0152 9.0152 9.2645 9.2645 9.6186 9.6186 9.8696 9.8696 9.9484 9.9484 10.0048 10.0048 10.0375 10.0375 10.1951 10.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9853 0.9853 0.7261 0.7261 0.0808 0.0808 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1869 ( 31288 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7911 -47.7911 -47.7910 -47.7910 -47.6220 -47.6220 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8386 -19.8386 -19.8385 -19.8385 -19.8360 -19.8360 -19.8359 -19.8359 -19.6694 -19.6694 -19.6693 -19.6693 -19.6617 -19.6617 -19.6616 -19.6616 -19.6602 -19.6602 -19.6602 -19.6602 -19.6585 -19.6585 -19.6584 -19.6584 -19.6553 -19.6553 -19.6552 -19.6552 -19.4913 -19.4913 -19.4912 -19.4912 -19.4906 -19.4906 -19.4906 -19.4906 -11.9157 -11.9157 -11.8675 -11.8675 -11.5025 -11.5025 -11.4670 -11.4670 -11.4623 -11.4623 -11.4485 -11.4485 -11.4426 -11.4426 -11.4331 -11.4331 -11.4066 -11.4066 -11.3964 -11.3964 -11.3787 -11.3787 -11.3719 -11.3719 -1.5105 -1.5105 -1.4656 -1.4656 -1.1396 -1.1396 -1.0914 -1.0914 -1.0664 -1.0664 -1.0156 -1.0156 -0.9295 -0.9295 -0.9137 -0.9137 -0.8445 -0.8445 -0.7677 -0.7677 -0.6696 -0.6696 -0.6404 -0.6404 -0.5419 -0.5419 -0.4964 -0.4964 -0.3654 -0.3654 -0.3180 -0.3180 -0.2389 -0.2389 -0.1716 -0.1716 0.2913 0.2913 0.4023 0.4023 0.4945 0.4945 0.5035 0.5035 0.5367 0.5367 0.5530 0.5530 0.5987 0.5987 0.6561 0.6561 0.7670 0.7670 0.8386 0.8386 0.8818 0.8818 0.9235 0.9235 0.9940 0.9940 1.0107 1.0107 1.0392 1.0392 1.0692 1.0692 1.0999 1.0999 1.1151 1.1151 4.1683 4.1683 4.2047 4.2047 4.2322 4.2322 4.2756 4.2756 4.3614 4.3614 4.3946 4.3946 6.3387 6.3387 6.4048 6.4048 6.4681 6.4681 6.5360 6.5360 7.7113 7.7113 8.2463 8.2463 9.3348 9.3348 9.3609 9.3609 9.5745 9.5745 9.6990 9.6990 9.8774 9.8774 10.0148 10.0148 10.1535 10.1535 10.2165 10.2166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9734 0.9734 0.8297 0.8297 0.1664 0.1664 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 31350 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7912 -47.7912 -47.7911 -47.7911 -47.6221 -47.6221 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8379 -19.8379 -19.8379 -19.8379 -19.8368 -19.8368 -19.8367 -19.8367 -19.6696 -19.6696 -19.6695 -19.6695 -19.6616 -19.6616 -19.6615 -19.6615 -19.6607 -19.6607 -19.6605 -19.6605 -19.6576 -19.6576 -19.6574 -19.6574 -19.6560 -19.6560 -19.6559 -19.6559 -19.4913 -19.4913 -19.4913 -19.4913 -19.4907 -19.4907 -19.4907 -19.4907 -11.8659 -11.8659 -11.8260 -11.8260 -11.5000 -11.5000 -11.4933 -11.4933 -11.4852 -11.4852 -11.4785 -11.4785 -11.4346 -11.4346 -11.4248 -11.4248 -11.4174 -11.4174 -11.4034 -11.4034 -11.3984 -11.3984 -11.3772 -11.3772 -1.4999 -1.4999 -1.4291 -1.4291 -1.1476 -1.1476 -1.1302 -1.1302 -1.0373 -1.0373 -1.0101 -1.0101 -0.9092 -0.9092 -0.8295 -0.8295 -0.8275 -0.8275 -0.8242 -0.8242 -0.6470 -0.6470 -0.5463 -0.5463 -0.5203 -0.5203 -0.4704 -0.4704 -0.2960 -0.2960 -0.2428 -0.2428 -0.2329 -0.2329 -0.2272 -0.2272 0.1561 0.1561 0.2579 0.2579 0.2956 0.2956 0.4718 0.4718 0.6098 0.6098 0.6462 0.6462 0.6615 0.6615 0.7221 0.7221 0.7342 0.7342 0.7647 0.7647 0.7924 0.7924 0.9325 0.9325 0.9572 0.9572 0.9917 0.9917 1.0417 1.0417 1.0531 1.0531 1.1272 1.1272 1.1653 1.1653 4.1329 4.1329 4.1581 4.1581 4.2440 4.2440 4.2905 4.2905 4.3760 4.3760 4.3992 4.3992 6.3221 6.3221 6.3953 6.3953 6.4500 6.4500 6.4816 6.4816 8.6761 8.6761 8.8071 8.8071 9.1435 9.1435 9.3439 9.3439 9.4098 9.4098 9.4550 9.4550 9.5837 9.5837 9.7816 9.7816 9.9011 9.9011 10.2042 10.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9991 0.9991 0.6715 0.6715 0.0626 0.0626 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1869 ( 31302 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7912 -47.7912 -47.7911 -47.7911 -47.6220 -47.6220 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8379 -19.8379 -19.8378 -19.8378 -19.8368 -19.8368 -19.8367 -19.8367 -19.6696 -19.6696 -19.6695 -19.6695 -19.6616 -19.6616 -19.6615 -19.6615 -19.6606 -19.6606 -19.6605 -19.6605 -19.6575 -19.6575 -19.6574 -19.6574 -19.6560 -19.6560 -19.6559 -19.6559 -19.4913 -19.4913 -19.4912 -19.4912 -19.4907 -19.4907 -19.4907 -19.4907 -11.8567 -11.8567 -11.8368 -11.8368 -11.5021 -11.5021 -11.4995 -11.4995 -11.4721 -11.4721 -11.4628 -11.4628 -11.4452 -11.4452 -11.4370 -11.4370 -11.4194 -11.4194 -11.4075 -11.4075 -11.3868 -11.3868 -11.3789 -11.3789 -1.4804 -1.4804 -1.4436 -1.4436 -1.1785 -1.1785 -1.1560 -1.1560 -1.0694 -1.0694 -1.0214 -1.0214 -0.8973 -0.8973 -0.8225 -0.8225 -0.7810 -0.7810 -0.6966 -0.6966 -0.6359 -0.6359 -0.5832 -0.5832 -0.5032 -0.5032 -0.4768 -0.4768 -0.3657 -0.3657 -0.3563 -0.3563 -0.1671 -0.1671 -0.1531 -0.1531 0.2109 0.2109 0.2600 0.2600 0.3394 0.3394 0.3601 0.3601 0.3961 0.3961 0.5860 0.5860 0.6984 0.6984 0.7201 0.7201 0.7916 0.7916 0.8292 0.8292 0.8632 0.8632 0.9390 0.9390 0.9668 0.9668 0.9977 0.9977 1.0399 1.0399 1.0544 1.0544 1.1382 1.1382 1.1592 1.1592 4.1407 4.1407 4.1516 4.1516 4.2272 4.2272 4.2729 4.2729 4.3892 4.3892 4.4077 4.4077 6.2987 6.2987 6.3543 6.3543 6.4807 6.4807 6.5312 6.5312 8.7174 8.7174 8.9146 8.9146 8.9516 8.9516 9.0961 9.0961 9.4095 9.4095 9.4448 9.4448 9.6524 9.6524 9.7731 9.7731 10.1838 10.1838 10.2078 10.2078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.8756 0.8756 0.1962 0.1962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 31311 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7912 -47.7912 -47.7911 -47.7911 -47.6220 -47.6220 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8379 -19.8379 -19.8378 -19.8378 -19.8368 -19.8368 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1.1323 1.1323 1.1431 1.1431 4.1673 4.1673 4.1893 4.1893 4.2374 4.2374 4.2668 4.2668 4.3534 4.3534 4.3928 4.3928 6.3175 6.3175 6.4153 6.4153 6.4646 6.4646 6.4758 6.4758 8.3463 8.3463 9.1840 9.1840 9.2331 9.2331 9.2719 9.2719 9.4126 9.4126 9.4286 9.4286 9.5339 9.5339 9.6901 9.6901 9.7516 9.7516 10.0901 10.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9913 0.9913 0.7679 0.7679 0.2764 0.2764 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.1869 ( 31341 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7912 -47.7912 -47.7911 -47.7911 -47.6221 -47.6221 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8379 -19.8379 -19.8379 -19.8379 -19.8368 -19.8368 -19.8367 -19.8367 -19.6697 -19.6697 -19.6694 -19.6694 -19.6619 -19.6619 -19.6617 -19.6617 -19.6601 -19.6601 -19.6600 -19.6600 -19.6581 -19.6581 -19.6580 -19.6580 -19.6558 -19.6558 -19.6557 -19.6557 -19.4913 -19.4913 -19.4913 -19.4913 -19.4907 -19.4907 -19.4907 -19.4907 -11.8589 -11.8589 -11.8357 -11.8357 -11.5059 -11.5059 -11.4831 -11.4831 -11.4737 -11.4737 -11.4632 -11.4632 -11.4519 -11.4519 -11.4400 -11.4400 -11.4201 -11.4201 -11.3983 -11.3983 -11.3932 -11.3932 -11.3810 -11.3810 -1.4640 -1.4640 -1.4198 -1.4198 -1.1454 -1.1454 -1.1141 -1.1141 -1.0827 -1.0827 -1.0096 -1.0096 -0.9801 -0.9801 -0.9045 -0.9045 -0.8541 -0.8541 -0.6735 -0.6735 -0.5825 -0.5825 -0.5405 -0.5405 -0.5177 -0.5177 -0.4655 -0.4655 -0.4111 -0.4111 -0.2596 -0.2596 -0.2510 -0.2510 -0.1565 -0.1565 0.1917 0.1917 0.2651 0.2651 0.3332 0.3332 0.3988 0.3988 0.4545 0.4545 0.6080 0.6080 0.6840 0.6840 0.7058 0.7058 0.7277 0.7277 0.8018 0.8018 0.8927 0.8927 0.9270 0.9270 0.9909 0.9909 1.0166 1.0166 1.0328 1.0328 1.0864 1.0864 1.1343 1.1343 1.1512 1.1512 4.1481 4.1481 4.1823 4.1823 4.2100 4.2100 4.2777 4.2777 4.3668 4.3668 4.4071 4.4071 6.2499 6.2499 6.4279 6.4279 6.4633 6.4633 6.5526 6.5526 8.4040 8.4040 8.9036 8.9036 9.0875 9.0875 9.3227 9.3227 9.3929 9.3929 9.4315 9.4315 9.5335 9.5335 9.7860 9.7860 9.8213 9.8214 10.1431 10.1431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9948 0.9948 0.9612 0.9612 0.1465 0.1465 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2887 0.1869 ( 31288 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7911 -47.7911 -47.7910 -47.7910 -47.6220 -47.6220 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8386 -19.8386 -19.8385 -19.8385 -19.8360 -19.8360 -19.8359 -19.8359 -19.6694 -19.6694 -19.6693 -19.6693 -19.6617 -19.6617 -19.6617 -19.6617 -19.6602 -19.6602 -19.6602 -19.6602 -19.6585 -19.6585 -19.6585 -19.6585 -19.6553 -19.6553 -19.6552 -19.6552 -19.4913 -19.4913 -19.4912 -19.4912 -19.4906 -19.4906 -19.4906 -19.4906 -11.9157 -11.9157 -11.8675 -11.8675 -11.5025 -11.5025 -11.4670 -11.4670 -11.4623 -11.4623 -11.4484 -11.4484 -11.4426 -11.4426 -11.4331 -11.4331 -11.4066 -11.4066 -11.3964 -11.3964 -11.3787 -11.3787 -11.3719 -11.3719 -1.5105 -1.5105 -1.4656 -1.4656 -1.1396 -1.1396 -1.0914 -1.0914 -1.0664 -1.0664 -1.0156 -1.0156 -0.9295 -0.9295 -0.9137 -0.9137 -0.8445 -0.8445 -0.7677 -0.7677 -0.6696 -0.6696 -0.6404 -0.6404 -0.5419 -0.5419 -0.4964 -0.4964 -0.3654 -0.3654 -0.3180 -0.3180 -0.2389 -0.2389 -0.1716 -0.1716 0.2913 0.2913 0.4023 0.4023 0.4945 0.4945 0.5035 0.5035 0.5367 0.5367 0.5530 0.5530 0.5987 0.5987 0.6561 0.6561 0.7670 0.7670 0.8386 0.8386 0.8818 0.8818 0.9235 0.9235 0.9940 0.9940 1.0107 1.0107 1.0392 1.0392 1.0692 1.0692 1.0999 1.0999 1.1151 1.1151 4.1683 4.1683 4.2047 4.2047 4.2322 4.2322 4.2756 4.2756 4.3614 4.3614 4.3946 4.3946 6.3387 6.3387 6.4048 6.4048 6.4681 6.4681 6.5360 6.5360 7.7113 7.7113 8.2463 8.2463 9.3348 9.3348 9.3609 9.3609 9.5745 9.5745 9.6990 9.6990 9.8774 9.8774 10.0147 10.0147 10.1535 10.1535 10.2166 10.2166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9734 0.9734 0.8297 0.8297 0.1664 0.1664 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.1869 ( 31341 PWs) bands (ev): -57.3475 -57.3475 -57.3475 -57.3475 -47.7913 -47.7913 -47.7912 -47.7912 -47.7912 -47.7912 -47.7911 -47.7911 -47.6221 -47.6221 -47.6220 -47.6220 -33.1562 -33.1562 -33.1562 -33.1562 -30.6765 -30.6765 -30.6765 -30.6765 -30.6586 -30.6586 -30.6586 -30.6586 -19.8379 -19.8379 -19.8379 -19.8379 -19.8368 -19.8368 -19.8367 -19.8367 -19.6697 -19.6697 -19.6694 -19.6694 -19.6619 -19.6619 -19.6617 -19.6617 -19.6600 -19.6600 -19.6600 -19.6600 -19.6581 -19.6581 -19.6580 -19.6580 -19.6558 -19.6558 -19.6557 -19.6557 -19.4913 -19.4913 -19.4913 -19.4913 -19.4907 -19.4907 -19.4907 -19.4907 -11.8594 -11.8594 -11.8351 -11.8351 -11.5039 -11.5039 -11.4906 -11.4906 -11.4717 -11.4717 -11.4630 -11.4630 -11.4425 -11.4425 -11.4401 -11.4401 -11.4256 -11.4256 -11.4018 -11.4018 -11.3904 -11.3904 -11.3808 -11.3808 -1.4441 -1.4441 -1.4245 -1.4245 -1.1718 -1.1718 -1.1310 -1.1310 -1.0822 -1.0822 -0.9684 -0.9684 -0.8950 -0.8950 -0.8893 -0.8893 -0.8511 -0.8511 -0.6737 -0.6737 -0.6504 -0.6504 -0.6070 -0.6070 -0.5756 -0.5756 -0.5527 -0.5527 -0.4418 -0.4418 -0.2417 -0.2417 -0.2151 -0.2151 -0.1441 -0.1441 0.3418 0.3418 0.3792 0.3792 0.4220 0.4220 0.4617 0.4617 0.4937 0.4937 0.5071 0.5071 0.6603 0.6603 0.6880 0.6880 0.7151 0.7151 0.7283 0.7283 0.7859 0.7859 0.8966 0.8966 0.9814 0.9814 1.0395 1.0395 1.0487 1.0487 1.0900 1.0900 1.1325 1.1325 1.1450 1.1450 4.1716 4.1716 4.2041 4.2041 4.2337 4.2337 4.2538 4.2538 4.3677 4.3677 4.3726 4.3726 6.3142 6.3142 6.3980 6.3980 6.4453 6.4453 6.5166 6.5166 8.5520 8.5520 8.7524 8.7524 9.1114 9.1114 9.3111 9.3111 9.3351 9.3351 9.4880 9.4880 9.7341 9.7341 9.8057 9.8057 9.8769 9.8769 10.1447 10.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9746 0.9746 0.8126 0.8126 0.4973 0.4973 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2537 ev ! total energy = -1280.27385524 Ry Harris-Foulkes estimate = -1280.27385525 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -804.82916150 Ry hartree contribution = 450.46438845 Ry xc contribution = -258.14582907 Ry ewald contribution = -667.76126826 Ry smearing contrib. (-TS) = -0.00198485 Ry convergence has been achieved in 10 iterations Writing output data file Na3MoCl6.save init_run : 5.54s CPU 5.74s WALL ( 1 calls) electrons : 197.43s CPU 201.73s WALL ( 1 calls) Called by init_run: wfcinit : 4.86s CPU 4.92s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 171.07s CPU 173.40s WALL ( 11 calls) sum_band : 23.83s CPU 24.82s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 2.42s CPU 3.40s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.58s WALL ( 230 calls) cegterg : 161.94s CPU 164.15s WALL ( 110 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.13s WALL ( 110 calls) addusdens : 1.15s CPU 1.97s WALL ( 11 calls) Called by *egterg: h_psi : 100.46s CPU 101.58s WALL ( 490 calls) s_psi : 14.24s CPU 14.16s WALL ( 490 calls) g_psi : 0.28s CPU 0.21s WALL ( 370 calls) cdiaghg : 26.57s CPU 26.68s WALL ( 470 calls) cegterg:over : 9.37s CPU 9.40s WALL ( 370 calls) cegterg:upda : 6.94s CPU 6.94s WALL ( 370 calls) cegterg:last : 2.94s CPU 2.97s WALL ( 110 calls) cdiaghg:chol : 1.42s CPU 1.42s WALL ( 470 calls) cdiaghg:inve : 1.12s CPU 1.12s WALL ( 470 calls) cdiaghg:para : 2.23s CPU 2.25s WALL ( 940 calls) Called by h_psi: h_psi:vloc : 74.78s CPU 75.78s WALL ( 490 calls) h_psi:vnl : 25.07s CPU 25.23s WALL ( 490 calls) add_vuspsi : 12.00s CPU 12.17s WALL ( 490 calls) General routines calbec : 18.06s CPU 18.07s WALL ( 600 calls) fft : 0.30s CPU 0.32s WALL ( 335 calls) ffts : 0.06s CPU 0.07s WALL ( 88 calls) fftw : 84.69s CPU 86.13s WALL ( 267788 calls) interpolate : 0.14s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 42.78s CPU 41.64s WALL ( 268211 calls) PWSCF : 3m34.33s CPU 3m42.05s WALL This run was terminated on: 8:21: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=