Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 45 37 10 2355 1759 252 Max 46 38 12 2360 1787 256 Sum 3243 2687 741 169721 127713 18229 bravais-lattice index = 14 lattice parameter (alat) = 10.6554 a.u. unit-cell volume = 1723.2577 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 10.655409 celldm(2)= 1.108396 celldm(3)= 1.285124 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 1.108396 0.000000 ) a(3) = ( 0.000000 0.000000 1.285124 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.902205 -0.000000 ) b(3) = ( 0.000000 0.000000 0.778135 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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 PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops. (no 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 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6425620 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 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 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6425620 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2593783), wk = 0.0555556 k( 3) = ( 0.0000000 0.3007350 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3007350 0.2593783), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2593783), wk = 0.1111111 k( 7) = ( 0.2500000 0.3007350 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3007350 0.2593783), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2593783), wk = 0.0555556 k( 11) = ( -0.5000000 0.3007350 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3007350 0.2593783), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 169721 G-vectors FFT dimensions: ( 64, 72, 80) Smooth grid: 127713 G-vectors FFT dimensions: ( 60, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 460, 154) NL pseudopotentials 0.93 Mb ( 230, 264) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2359) G-vector shells 0.01 Mb ( 1202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.32 Mb ( 460, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.24 Mb ( 264, 2, 154) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 127.96043, renormalised to 128.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 19.9 secs total energy = -1095.94101324 Ry Harris-Foulkes estimate = -1100.73550104 Ry estimated scf accuracy < 6.19564709 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 3.6 total cpu time spent up to now is 30.8 secs total energy = -1093.82676779 Ry Harris-Foulkes estimate = -1105.48397032 Ry estimated scf accuracy < 35.63937349 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 3.1 total cpu time spent up to now is 40.8 secs total energy = -1099.22733395 Ry Harris-Foulkes estimate = -1099.80800602 Ry estimated scf accuracy < 1.54240656 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.9 total cpu time spent up to now is 48.6 secs total energy = -1099.36975223 Ry Harris-Foulkes estimate = -1099.41900992 Ry estimated scf accuracy < 0.14715156 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 4.1 total cpu time spent up to now is 59.9 secs total energy = -1099.43254580 Ry Harris-Foulkes estimate = -1099.44552234 Ry estimated scf accuracy < 0.03970496 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 2.3 total cpu time spent up to now is 67.8 secs total energy = -1099.43728191 Ry Harris-Foulkes estimate = -1099.43886341 Ry estimated scf accuracy < 0.00371937 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 5.1 total cpu time spent up to now is 79.4 secs total energy = -1099.43820124 Ry Harris-Foulkes estimate = -1099.43847722 Ry estimated scf accuracy < 0.00062907 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 4.2 total cpu time spent up to now is 88.3 secs total energy = -1099.43828525 Ry Harris-Foulkes estimate = -1099.43838402 Ry estimated scf accuracy < 0.00025541 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.2 total cpu time spent up to now is 97.3 secs total energy = -1099.43834014 Ry Harris-Foulkes estimate = -1099.43834882 Ry estimated scf accuracy < 0.00002725 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 2.2 total cpu time spent up to now is 104.7 secs total energy = -1099.43834253 Ry Harris-Foulkes estimate = -1099.43834335 Ry estimated scf accuracy < 0.00000192 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 114.7 secs total energy = -1099.43834367 Ry Harris-Foulkes estimate = -1099.43834387 Ry estimated scf accuracy < 0.00000058 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 1.9 total cpu time spent up to now is 121.9 secs total energy = -1099.43834370 Ry Harris-Foulkes estimate = -1099.43834373 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 131.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15995 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0081 -46.0081 -46.0080 -46.0080 -45.8907 -45.8907 -45.8895 -45.8895 -45.8892 -45.8892 -45.8880 -45.8880 -32.9079 -32.9079 -32.9077 -32.9077 -30.5511 -30.5511 -30.5507 -30.5507 -30.3888 -30.3888 -30.3884 -30.3884 -18.0794 -18.0794 -18.0784 -18.0784 -17.9774 -17.9774 -17.9728 -17.9728 -17.9660 -17.9660 -17.9499 -17.9499 -17.9091 -17.9091 -17.9009 -17.9009 -17.8924 -17.8924 -17.8922 -17.8922 -17.8095 -17.8095 -17.7998 -17.7998 -17.7957 -17.7957 -17.7865 -17.7865 -17.7737 -17.7737 -17.7718 -17.7718 -17.7678 -17.7678 -17.7671 -17.7671 -13.0352 -13.0352 -12.9131 -12.9131 -12.6737 -12.6737 -12.6545 -12.6545 -12.5844 -12.5844 -12.5657 -12.5657 -7.3445 -7.3445 -7.3437 -7.3437 -0.3403 -0.3403 -0.2436 -0.2436 -0.0646 -0.0646 -0.0258 -0.0258 0.1345 0.1345 0.1832 0.1832 0.2604 0.2604 0.3499 0.3499 0.3836 0.3836 0.4372 0.4372 1.3767 1.3767 1.4323 1.4323 1.7593 1.7593 1.9012 1.9012 1.9291 1.9291 2.0108 2.0108 2.1484 2.1484 2.2790 2.2790 2.7390 2.7390 2.9190 2.9190 3.4038 3.4038 3.4469 3.4469 3.5009 3.5009 3.5892 3.5892 7.1408 7.1408 7.5998 7.5998 7.6641 7.6641 7.7279 7.7279 7.7791 7.7791 8.5177 8.5177 8.9433 8.9433 8.9713 8.9713 9.0944 9.0944 9.2797 9.2797 9.2936 9.2936 10.3773 10.3773 11.2503 11.2509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2594 ( 15956 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0080 -46.0080 -46.0080 -46.0080 -45.8904 -45.8904 -45.8898 -45.8898 -45.8889 -45.8889 -45.8883 -45.8883 -32.9079 -32.9078 -32.9077 -32.9077 -30.5510 -30.5509 -30.5508 -30.5508 -30.3887 -30.3887 -30.3885 -30.3885 -18.0796 -18.0791 -18.0791 -18.0787 -17.9769 -17.9755 -17.9750 -17.9728 -17.9615 -17.9593 -17.9534 -17.9518 -17.9093 -17.9057 -17.9047 -17.9019 -17.8935 -17.8932 -17.8924 -17.8923 -17.8053 -17.8043 -17.8007 -17.7976 -17.7944 -17.7903 -17.7859 -17.7839 -17.7809 -17.7786 -17.7759 -17.7755 -17.7700 -17.7686 -17.7685 -17.7674 -13.0015 -12.9931 -12.9368 -12.9298 -12.6842 -12.6762 -12.6628 -12.6528 -12.5832 -12.5830 -12.5718 -12.5707 -7.3456 -7.3452 -7.3449 -7.3445 -0.3285 -0.3264 -0.2111 -0.2107 -0.1587 -0.1553 -0.0743 -0.0705 0.1677 0.1779 0.1921 0.2035 0.2198 0.2281 0.3152 0.3222 0.4127 0.4413 0.4812 0.5061 1.4154 1.4254 1.4532 1.4662 1.8207 1.8236 1.8598 1.8645 1.9582 1.9618 1.9861 1.9899 2.1421 2.1446 2.2175 2.2188 2.7879 2.8058 2.8849 2.9017 3.3877 3.3889 3.3958 3.3987 3.5152 3.5152 3.5415 3.5424 7.4392 7.4408 7.6462 7.6493 7.6801 7.6829 7.7081 7.7191 7.7334 7.7388 8.2021 8.2036 8.9030 8.9096 9.0020 9.0021 9.0271 9.0279 9.0836 9.0862 9.4109 9.4139 9.8496 9.8547 11.4010 11.4961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3007-0.0000 ( 15933 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0080 -46.0080 -46.0080 -46.0080 -45.8907 -45.8907 -45.8894 -45.8894 -45.8892 -45.8892 -45.8880 -45.8880 -32.9079 -32.9079 -32.9077 -32.9077 -30.5510 -30.5510 -30.5507 -30.5507 -30.3888 -30.3888 -30.3884 -30.3884 -18.0792 -18.0789 -18.0782 -18.0780 -17.9797 -17.9788 -17.9710 -17.9693 -17.9671 -17.9651 -17.9539 -17.9512 -17.9081 -17.9079 -17.9043 -17.9030 -17.8919 -17.8917 -17.8894 -17.8893 -17.8097 -17.8092 -17.8002 -17.7990 -17.7961 -17.7948 -17.7853 -17.7852 -17.7754 -17.7752 -17.7728 -17.7726 -17.7688 -17.7686 -17.7669 -17.7666 -12.9901 -12.9825 -12.9189 -12.9173 -12.6902 -12.6894 -12.6480 -12.6396 -12.6183 -12.6139 -12.5667 -12.5655 -7.3461 -7.3459 -7.3420 -7.3419 -0.3849 -0.3774 -0.3222 -0.3195 -0.2360 -0.2347 -0.0416 -0.0387 0.1563 0.1650 0.1774 0.1794 0.2636 0.2770 0.3736 0.3844 0.4156 0.4189 0.4290 0.4297 1.4188 1.4265 1.4607 1.4650 1.7148 1.7207 1.7676 1.7677 2.0188 2.0327 2.0798 2.0802 2.2032 2.2050 2.3939 2.3962 2.7831 2.7940 2.8948 2.9047 3.3063 3.3107 3.3964 3.3976 3.5645 3.5690 3.6897 3.6907 7.3974 7.4147 7.5863 7.5932 7.6227 7.6231 7.7491 7.7502 7.7986 7.8187 8.7817 8.7842 8.9145 8.9201 8.9752 8.9756 9.1125 9.1141 9.2809 9.2830 9.4446 9.4477 9.7608 9.7710 10.2362 10.2515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3007 0.2594 ( 15936 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0080 -46.0080 -46.0080 -46.0080 -45.8904 -45.8904 -45.8898 -45.8898 -45.8888 -45.8888 -45.8883 -45.8883 -32.9079 -32.9078 -32.9078 -32.9077 -30.5510 -30.5509 -30.5508 -30.5508 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9.7488 9.7500 10.2584 10.2629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15978 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0081 -46.0081 -46.0080 -46.0080 -45.8904 -45.8904 -45.8894 -45.8894 -45.8892 -45.8892 -45.8882 -45.8882 -32.9079 -32.9079 -32.9077 -32.9077 -30.5510 -30.5510 -30.5508 -30.5508 -30.3888 -30.3888 -30.3885 -30.3885 -18.0797 -18.0797 -18.0786 -18.0786 -17.9786 -17.9786 -17.9730 -17.9730 -17.9685 -17.9685 -17.9543 -17.9543 -17.9071 -17.9071 -17.9010 -17.9010 -17.8931 -17.8931 -17.8898 -17.8898 -17.8085 -17.8085 -17.8022 -17.8022 -17.7947 -17.7947 -17.7826 -17.7826 -17.7794 -17.7794 -17.7690 -17.7690 -17.7681 -17.7681 -17.7664 -17.7664 -13.0124 -13.0124 -12.9262 -12.9262 -12.6663 -12.6663 -12.6518 -12.6518 -12.5829 -12.5829 -12.5687 -12.5687 -7.3235 -7.3235 -7.3229 -7.3229 -0.3194 -0.3194 -0.2160 -0.2160 -0.1231 -0.1231 -0.0582 -0.0582 0.0706 0.0706 0.1366 0.1366 0.2393 0.2393 0.2723 0.2723 0.3268 0.3268 0.3604 0.3604 1.2097 1.2097 1.3316 1.3316 1.7718 1.7718 1.8611 1.8611 1.8834 1.8834 1.9349 1.9349 2.2240 2.2240 2.3040 2.3040 2.8394 2.8394 3.0662 3.0662 3.4964 3.4964 3.5316 3.5316 3.5856 3.5856 3.6521 3.6521 7.3974 7.3974 7.5817 7.5817 7.6358 7.6358 7.6713 7.6713 7.7098 7.7098 8.6351 8.6351 9.0660 9.0660 9.1463 9.1463 9.2709 9.2709 9.3213 9.3213 9.7122 9.7122 10.3046 10.3046 10.4951 10.4951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2594 ( 15962 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0080 -46.0080 -46.0080 -46.0080 -45.8902 -45.8902 -45.8896 -45.8896 -45.8890 -45.8890 -45.8885 -45.8885 -32.9079 -32.9078 -32.9078 -32.9078 -30.5509 -30.5509 -30.5508 -30.5508 -30.3887 -30.3887 -30.3886 -30.3886 -18.0800 -18.0797 -18.0793 -18.0787 -17.9785 -17.9775 -17.9740 -17.9725 -17.9650 -17.9628 -17.9570 -17.9560 -17.9086 -17.9052 -17.9036 -17.9022 -17.8935 -17.8930 -17.8911 -17.8887 -17.8062 -17.8032 -17.7997 -17.7987 -17.7947 -17.7924 -17.7849 -17.7837 -17.7807 -17.7791 -17.7751 -17.7750 -17.7691 -17.7687 -17.7681 -17.7670 -12.9847 -12.9778 -12.9377 -12.9335 -12.6780 -12.6729 -12.6625 -12.6544 -12.5820 -12.5819 -12.5724 -12.5715 -7.3246 -7.3242 -7.3240 -7.3237 -0.3421 -0.3408 -0.2478 -0.2475 -0.1653 -0.1607 -0.0879 -0.0842 0.0999 0.1184 0.1456 0.1585 0.2088 0.2127 0.2980 0.2994 0.3604 0.3786 0.3850 0.3978 1.2789 1.2808 1.3453 1.3467 1.7371 1.7406 1.7804 1.7816 1.9378 1.9392 1.9792 1.9837 2.2109 2.2128 2.2695 2.2708 2.8972 2.9114 3.0141 3.0260 3.4830 3.4839 3.4966 3.4981 3.5917 3.5927 3.6174 3.6197 7.3926 7.4005 7.5430 7.5514 7.6407 7.6495 7.6618 7.6714 7.9290 7.9617 8.4415 8.4553 8.9831 8.9841 9.0377 9.0380 9.3009 9.3112 9.3583 9.3709 9.6664 9.6735 9.9169 9.9313 10.6663 10.6810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3007-0.0000 ( 15959 PWs) bands (ev): -56.9353 -56.9353 -56.9353 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3.5080 3.6247 3.6281 3.7217 3.7224 7.3428 7.3469 7.5324 7.5327 7.5975 7.6013 7.6974 7.6980 8.0715 8.0835 8.9523 8.9664 9.0717 9.0718 9.1599 9.1601 9.3248 9.3410 9.4103 9.4140 9.7025 9.7051 9.9144 9.9268 10.3645 10.3685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3007 0.2594 ( 15956 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0080 -46.0080 -46.0080 -46.0080 -45.8902 -45.8902 -45.8896 -45.8896 -45.8890 -45.8890 -45.8885 -45.8885 -32.9079 -32.9078 -32.9078 -32.9078 -30.5509 -30.5509 -30.5508 -30.5508 -30.3887 -30.3887 -30.3886 -30.3886 -18.0798 -18.0793 -18.0790 -18.0786 -17.9795 -17.9773 -17.9732 -17.9715 -17.9680 -17.9636 -17.9586 -17.9570 -17.9078 -17.9063 -17.9049 -17.9033 -17.8918 -17.8913 -17.8890 -17.8872 -17.8064 -17.8034 -17.7991 -17.7987 -17.7958 -17.7929 -17.7859 -17.7851 -17.7803 -17.7786 -17.7753 -17.7748 -17.7692 -17.7688 -17.7684 -17.7671 -12.9500 -12.9426 -12.9211 -12.9190 -12.6881 -12.6837 -12.6725 -12.6640 -12.5987 -12.5961 -12.5814 -12.5796 -7.3249 -7.3243 -7.3234 -7.3228 -0.4264 -0.4185 -0.3487 -0.3433 -0.2404 -0.2375 -0.1725 -0.1695 0.1413 0.1485 0.2078 0.2167 0.2335 0.2428 0.2943 0.3098 0.3551 0.3665 0.3889 0.3933 1.3010 1.3080 1.3421 1.3456 1.7377 1.7790 1.8295 1.8715 1.9217 1.9582 1.9932 2.0315 2.2577 2.2590 2.3274 2.3296 2.9318 2.9396 2.9978 3.0025 3.4590 3.4645 3.5160 3.5227 3.5834 3.5928 3.6456 3.6557 7.4351 7.4391 7.5186 7.5250 7.5622 7.5764 7.6070 7.6271 8.2862 8.3071 8.7336 8.7401 9.0301 9.0367 9.1700 9.1755 9.2602 9.2731 9.3890 9.3983 9.6890 9.7051 9.9297 9.9421 10.3247 10.3370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15980 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0080 -46.0080 -46.0080 -46.0080 -45.8899 -45.8899 -45.8899 -45.8899 -45.8887 -45.8887 -45.8887 -45.8887 -32.9078 -32.9078 -32.9078 -32.9078 -30.5509 -30.5509 -30.5509 -30.5509 -30.3887 -30.3887 -30.3887 -30.3887 -18.0794 -18.0794 -18.0794 -18.0794 -17.9777 -17.9777 -17.9777 -17.9777 -17.9636 -17.9636 -17.9636 -17.9636 -17.9033 -17.9033 -17.9033 -17.9033 -17.8905 -17.8905 -17.8905 -17.8905 -17.8056 -17.8056 -17.8056 -17.8056 -17.7903 -17.7903 -17.7903 -17.7903 -17.7729 -17.7729 -17.7729 -17.7729 -17.7664 -17.7664 -17.7664 -17.7664 -12.9645 -12.9645 -12.9645 -12.9645 -12.6540 -12.6540 -12.6540 -12.6540 -12.5767 -12.5767 -12.5767 -12.5767 -7.3020 -7.3020 -7.3020 -7.3020 -0.2421 -0.2421 -0.2421 -0.2421 -0.1414 -0.1414 -0.1414 -0.1414 0.0293 0.0293 0.0293 0.0293 0.1846 0.1846 0.1846 0.1846 0.3097 0.3097 0.3097 0.3097 1.1898 1.1898 1.1898 1.1898 1.8096 1.8096 1.8096 1.8096 1.8606 1.8606 1.8606 1.8606 2.2963 2.2963 2.2963 2.2963 3.0299 3.0299 3.0299 3.0299 3.6013 3.6013 3.6013 3.6013 3.6932 3.6932 3.6932 3.6932 7.5816 7.5816 7.5816 7.5816 7.6236 7.6236 7.6236 7.6236 8.3209 8.3209 8.3209 8.3209 8.9669 8.9669 8.9669 8.9669 9.2685 9.2685 9.2685 9.2685 10.2417 10.2417 10.2417 10.2417 10.8304 10.8304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2594 ( 15972 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0080 -46.0080 -46.0080 -46.0080 -45.8897 -45.8897 -45.8897 -45.8897 -45.8890 -45.8890 -45.8890 -45.8890 -32.9078 -32.9078 -32.9078 -32.9078 -30.5509 -30.5509 -30.5509 -30.5509 -30.3887 -30.3887 -30.3887 -30.3887 -18.0799 -18.0799 -18.0795 -18.0795 -17.9780 -17.9780 -17.9746 -17.9746 -17.9654 -17.9654 -17.9620 -17.9620 -17.9057 -17.9057 -17.9034 -17.9034 -17.8912 -17.8912 -17.8894 -17.8894 -17.8040 -17.8040 -17.7999 -17.7999 -17.7926 -17.7926 -17.7896 -17.7896 -17.7757 -17.7757 -17.7734 -17.7734 -17.7703 -17.7703 -17.7670 -17.7670 -12.9526 -12.9526 -12.9505 -12.9505 -12.6688 -12.6688 -12.6610 -12.6610 -12.5807 -12.5807 -12.5727 -12.5727 -7.3029 -7.3029 -7.3029 -7.3029 -0.3452 -0.3452 -0.3370 -0.3370 -0.1273 -0.1273 -0.1234 -0.1234 0.0701 0.0701 0.0834 0.0834 0.2282 0.2282 0.2391 0.2391 0.3029 0.3029 0.3175 0.3175 1.2215 1.2215 1.2254 1.2254 1.6892 1.6892 1.7271 1.7271 1.9275 1.9275 1.9660 1.9660 2.2766 2.2766 2.2841 2.2841 3.0377 3.0377 3.0391 3.0391 3.5816 3.5816 3.6040 3.6040 3.6619 3.6619 3.6874 3.6874 7.4217 7.4217 7.4285 7.4285 7.5979 7.5979 7.6305 7.6305 8.5809 8.5809 8.6151 8.6151 8.8880 8.8880 8.9046 8.9046 9.3140 9.3140 9.3411 9.3411 10.0561 10.0561 10.0828 10.0828 10.7351 10.7356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3007 0.0000 ( 15950 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0080 -46.0080 -46.0080 -46.0080 -45.8899 -45.8899 -45.8899 -45.8899 -45.8887 -45.8887 -45.8887 -45.8887 -32.9078 -32.9078 -32.9078 -32.9078 -30.5509 -30.5509 -30.5509 -30.5509 -30.3887 -30.3887 -30.3887 -30.3887 -18.0793 -18.0793 -18.0791 -18.0791 -17.9793 -17.9793 -17.9788 -17.9788 -17.9635 -17.9635 -17.9627 -17.9627 -17.9052 -17.9052 -17.9048 -17.9048 -17.8884 -17.8884 -17.8884 -17.8884 -17.8049 -17.8049 -17.8046 -17.8046 -17.7925 -17.7925 -17.7917 -17.7917 -17.7722 -17.7722 -17.7721 -17.7721 -17.7667 -17.7667 -17.7667 -17.7667 -12.9424 -12.9424 -12.9387 -12.9387 -12.6620 -12.6620 -12.6587 -12.6587 -12.5914 -12.5914 -12.5909 -12.5909 -7.3019 -7.3019 -7.3019 -7.3019 -0.3544 -0.3544 -0.3518 -0.3518 -0.1902 -0.1902 -0.1896 -0.1896 0.0900 0.0900 0.1053 0.1053 0.2078 0.2078 0.2140 0.2140 0.2458 0.2458 0.2603 0.2603 1.1903 1.1903 1.1938 1.1938 1.8604 1.8604 1.8648 1.8648 1.9135 1.9135 1.9143 1.9143 2.3160 2.3160 2.3179 2.3179 3.0467 3.0467 3.0487 3.0487 3.6200 3.6200 3.6201 3.6201 3.6865 3.6865 3.6866 3.6866 7.3861 7.3861 7.3910 7.3910 7.6126 7.6126 7.6134 7.6134 8.7990 8.7990 8.8123 8.8123 9.2356 9.2356 9.2442 9.2442 9.2750 9.2750 9.2797 9.2797 10.1625 10.1625 10.1867 10.1867 10.6729 10.6732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3007 0.2594 ( 15970 PWs) bands (ev): -56.9353 -56.9353 -56.9353 -56.9353 -46.0080 -46.0080 -46.0080 -46.0080 -45.8897 -45.8897 -45.8897 -45.8897 -45.8890 -45.8890 -45.8890 -45.8890 -32.9078 -32.9078 -32.9078 -32.9078 -30.5509 -30.5509 -30.5509 -30.5509 -30.3887 -30.3887 -30.3887 -30.3887 -18.0797 -18.0797 -18.0793 -18.0793 -17.9793 -17.9793 -17.9746 -17.9746 -17.9671 -17.9671 -17.9617 -17.9617 -17.9058 -17.9058 -17.9043 -17.9043 -17.8894 -17.8894 -17.8882 -17.8882 -17.8036 -17.8036 -17.7997 -17.7997 -17.7936 -17.7936 -17.7915 -17.7915 -17.7749 -17.7749 -17.7731 -17.7731 -17.7702 -17.7702 -17.7673 -17.7673 -12.9299 -12.9299 -12.9253 -12.9253 -12.6735 -12.6735 -12.6648 -12.6648 -12.5976 -12.5976 -12.5892 -12.5892 -7.3026 -7.3026 -7.3026 -7.3026 -0.3592 -0.3592 -0.3343 -0.3343 -0.3056 -0.3056 -0.2846 -0.2846 0.0866 0.0866 0.0952 0.0952 0.2595 0.2595 0.2733 0.2733 0.3172 0.3172 0.3309 0.3309 1.2257 1.2257 1.2288 1.2288 1.7566 1.7566 1.8033 1.8033 1.9393 1.9393 1.9863 1.9863 2.3043 2.3043 2.3070 2.3070 3.0566 3.0566 3.0590 3.0590 3.5978 3.5978 3.6228 3.6228 3.6616 3.6616 3.6892 3.6892 7.4022 7.4022 7.4149 7.4149 7.5248 7.5248 7.5500 7.5500 8.8555 8.8555 8.8829 8.8829 9.0685 9.0685 9.0881 9.0881 9.3895 9.3895 9.3977 9.3977 10.2053 10.2053 10.2317 10.2317 10.6125 10.6125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1027 ev ! total energy = -1099.43834374 Ry Harris-Foulkes estimate = -1099.43834375 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -734.11057750 Ry hartree contribution = 410.21618306 Ry xc contribution = -184.18990489 Ry ewald contribution = -591.35404441 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Na3MoNO3.save init_run : 6.88s CPU 3.79s WALL ( 1 calls) electrons : 177.05s CPU 120.68s WALL ( 1 calls) Called by init_run: wfcinit : 5.63s CPU 2.99s WALL ( 1 calls) potinit : 0.19s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 145.47s CPU 103.56s WALL ( 13 calls) sum_band : 28.06s CPU 15.12s WALL ( 13 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.24s CPU 0.13s WALL ( 14 calls) newd : 2.92s CPU 1.68s WALL ( 14 calls) mix_rho : 0.25s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.21s WALL ( 324 calls) cegterg : 141.78s CPU 101.61s WALL ( 156 calls) Called by sum_band: sum_band:bec : 2.32s CPU 1.15s WALL ( 156 calls) addusdens : 1.30s CPU 0.85s WALL ( 13 calls) Called by *egterg: h_psi : 91.79s CPU 59.37s WALL ( 676 calls) s_psi : 7.20s CPU 4.83s WALL ( 676 calls) g_psi : 0.18s CPU 0.11s WALL ( 508 calls) cdiaghg : 27.89s CPU 25.19s WALL ( 664 calls) cegterg:over : 4.93s CPU 4.98s WALL ( 508 calls) cegterg:upda : 5.78s CPU 4.13s WALL ( 508 calls) cegterg:last : 1.58s CPU 1.55s WALL ( 156 calls) cdiaghg:chol : 1.38s CPU 1.21s WALL ( 664 calls) cdiaghg:inve : 0.90s CPU 0.89s WALL ( 664 calls) cdiaghg:para : 1.99s CPU 1.83s WALL ( 1328 calls) Called by h_psi: h_psi:vloc : 76.55s CPU 49.26s WALL ( 676 calls) h_psi:vnl : 14.98s CPU 9.95s WALL ( 676 calls) add_vuspsi : 7.44s CPU 4.90s WALL ( 676 calls) General routines calbec : 11.88s CPU 7.26s WALL ( 832 calls) fft : 0.94s CPU 0.49s WALL ( 418 calls) ffts : 0.10s CPU 0.07s WALL ( 108 calls) fftw : 90.20s CPU 56.23s WALL ( 296460 calls) interpolate : 0.32s CPU 0.17s WALL ( 108 calls) Parallel routines fft_scatter : 66.58s CPU 42.05s WALL ( 296986 calls) PWSCF : 3m11.38s CPU 2m18.97s WALL This run was terminated on: 17:15:27 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=