Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:58:56 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 179 177 46 8995 8818 1212 Max 180 178 47 8998 8843 1217 Sum 6457 6379 1687 323859 317865 43725 bravais-lattice index = 14 lattice parameter (alat) = 17.0000 a.u. unit-cell volume = 3287.5572 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 kinetic-energy cutoff = 80.0000 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)= 16.999975 celldm(2)= 1.000000 celldm(3)= 0.772677 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 0.772677 ) 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 1.294202 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 1.00) 6 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 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. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -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. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -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 C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4314008), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4314008), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4314008), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.4314008), wk = 0.2222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 323859 G-vectors FFT dimensions: ( 100, 100, 75) Smooth grid: 317865 G-vectors FFT dimensions: ( 100, 100, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.61 Mb ( 2226, 224) NL pseudopotentials 8.63 Mb ( 1113, 508) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 8997) G-vector shells 0.03 Mb ( 4069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 30.43 Mb ( 2226, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 3.47 Mb ( 508, 2, 224) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 185.92320, renormalised to 186.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.96E-04, avg # of iterations = 1.3 total cpu time spent up to now is 60.2 secs total energy = -1745.64663742 Ry Harris-Foulkes estimate = -1746.71265346 Ry estimated scf accuracy < 1.64183916 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-04, avg # of iterations = 3.9 total cpu time spent up to now is 89.5 secs total energy = -1743.41204073 Ry Harris-Foulkes estimate = -1747.64850971 Ry estimated scf accuracy < 19.36983082 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-04, avg # of iterations = 3.4 total cpu time spent up to now is 117.3 secs total energy = -1744.97835892 Ry Harris-Foulkes estimate = -1747.12996440 Ry estimated scf accuracy < 17.75933130 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-04, avg # of iterations = 3.4 total cpu time spent up to now is 143.7 secs total energy = -1746.20116304 Ry Harris-Foulkes estimate = -1746.31712381 Ry estimated scf accuracy < 0.59261179 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 2.7 total cpu time spent up to now is 166.0 secs total energy = -1746.09920254 Ry Harris-Foulkes estimate = -1746.84440173 Ry estimated scf accuracy < 23.12921717 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 187.3 secs total energy = -1746.26335608 Ry Harris-Foulkes estimate = -1746.28019403 Ry estimated scf accuracy < 0.20031329 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.6 total cpu time spent up to now is 208.2 secs total energy = -1746.26777545 Ry Harris-Foulkes estimate = -1746.27341209 Ry estimated scf accuracy < 0.04795809 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 3.0 total cpu time spent up to now is 230.5 secs total energy = -1746.26625737 Ry Harris-Foulkes estimate = -1746.27067155 Ry estimated scf accuracy < 0.13483821 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 1.0 total cpu time spent up to now is 251.0 secs total energy = -1746.26683766 Ry Harris-Foulkes estimate = -1746.27214449 Ry estimated scf accuracy < 0.10579916 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 1.0 total cpu time spent up to now is 271.5 secs total energy = -1746.26841716 Ry Harris-Foulkes estimate = -1746.26894962 Ry estimated scf accuracy < 0.03537721 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 292.1 secs total energy = -1746.26850646 Ry Harris-Foulkes estimate = -1746.26862399 Ry estimated scf accuracy < 0.00367931 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 5.0 total cpu time spent up to now is 317.0 secs total energy = -1746.26847142 Ry Harris-Foulkes estimate = -1746.26858482 Ry estimated scf accuracy < 0.00520114 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 337.6 secs total energy = -1746.26854124 Ry Harris-Foulkes estimate = -1746.26854467 Ry estimated scf accuracy < 0.00010048 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-08, avg # of iterations = 3.1 total cpu time spent up to now is 360.4 secs total energy = -1746.26854672 Ry Harris-Foulkes estimate = -1746.26854829 Ry estimated scf accuracy < 0.00000929 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-09, avg # of iterations = 2.7 total cpu time spent up to now is 384.2 secs total energy = -1746.26854744 Ry Harris-Foulkes estimate = -1746.26854793 Ry estimated scf accuracy < 0.00000739 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 1.9 total cpu time spent up to now is 405.3 secs total energy = -1746.26854772 Ry Harris-Foulkes estimate = -1746.26854788 Ry estimated scf accuracy < 0.00000896 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 1.0 total cpu time spent up to now is 425.9 secs total energy = -1746.26854784 Ry Harris-Foulkes estimate = -1746.26854788 Ry estimated scf accuracy < 0.00000029 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 447.6 secs total energy = -1746.26854786 Ry Harris-Foulkes estimate = -1746.26854788 Ry estimated scf accuracy < 0.00000038 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 1.0 total cpu time spent up to now is 468.1 secs total energy = -1746.26854787 Ry Harris-Foulkes estimate = -1746.26854787 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-12, avg # of iterations = 3.0 total cpu time spent up to now is 493.4 secs total energy = -1746.26854787 Ry Harris-Foulkes estimate = -1746.26854787 Ry estimated scf accuracy < 0.00000004 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-12, avg # of iterations = 1.9 total cpu time spent up to now is 514.6 secs total energy = -1746.26854787 Ry Harris-Foulkes estimate = -1746.26854787 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-12, avg # of iterations = 1.0 total cpu time spent up to now is 535.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39745 PWs) bands (ev): -73.4512 -73.4512 -73.4500 -73.4500 -47.6837 -47.6837 -47.6829 -47.6829 -47.6829 -47.6829 -47.6827 -47.6827 -47.6819 -47.6819 -47.6819 -47.6819 -47.4880 -47.4880 -47.4878 -47.4878 -47.4877 -47.4877 -47.4877 -47.4877 -47.4876 -47.4876 -47.4876 -47.4876 -43.2429 -43.2429 -43.2429 -43.2429 -42.0529 -42.0529 -42.0528 -42.0528 -42.0319 -42.0319 -42.0318 -42.0318 -19.7399 -19.7399 -19.7396 -19.7396 -19.7360 -19.7360 -19.7342 -19.7342 -19.7339 -19.7339 -19.7288 -19.7288 -19.5844 -19.5844 -19.5776 -19.5776 -19.5718 -19.5718 -19.5690 -19.5690 -19.5653 -19.5653 -19.5630 -19.5630 -19.5620 -19.5620 -19.5609 -19.5609 -19.5522 -19.5522 -19.5448 -19.5448 -19.5435 -19.5435 -19.5399 -19.5399 -19.5399 -19.5399 -19.5381 -19.5381 -19.5361 -19.5361 -19.5346 -19.5346 -19.5330 -19.5330 -19.5304 -19.5304 -19.3766 -19.3766 -19.3764 -19.3764 -19.3747 -19.3747 -19.3737 -19.3737 -19.3728 -19.3728 -19.3702 -19.3702 -19.3657 -19.3657 -19.3585 -19.3585 -19.3584 -19.3584 -19.3576 -19.3576 -19.3575 -19.3575 -19.3553 -19.3553 -7.9281 -7.9281 -7.6658 -7.6658 -7.5015 -7.5015 -7.5000 -7.5000 -7.4530 -7.4530 -7.4398 -7.4398 -7.4384 -7.4384 -7.3887 -7.3887 0.3713 0.3713 0.3962 0.3962 0.7537 0.7537 0.7553 0.7553 0.9726 0.9726 1.1823 1.1823 1.1948 1.1948 1.2150 1.2150 1.5425 1.5425 1.5495 1.5495 1.5858 1.5858 1.5976 1.5976 1.8281 1.8281 1.8358 1.8358 1.8637 1.8637 2.0612 2.0612 2.0898 2.0898 2.1505 2.1505 2.2695 2.2695 2.3199 2.3199 2.3307 2.3307 2.4145 2.4145 2.4438 2.4438 2.5778 2.5778 4.8851 4.8851 4.8879 4.8879 4.8901 4.8901 4.9022 4.9022 4.9478 4.9478 5.2208 5.2208 5.2272 5.2272 5.2331 5.2331 5.2522 5.2522 5.2661 5.2661 5.4437 5.4437 7.0682 7.0682 7.4090 7.4090 7.8397 7.8397 7.8400 7.8400 8.0948 8.0948 8.3026 8.3026 8.3120 8.3120 8.4965 8.4965 8.7154 8.7154 8.7160 8.7160 9.7109 9.7109 9.7157 9.7157 10.1007 10.1007 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4314 ( 39650 PWs) bands (ev): -73.4498 -73.4498 -73.4489 -73.4489 -47.6834 -47.6834 -47.6829 -47.6829 -47.6826 -47.6826 -47.6826 -47.6826 -47.6821 -47.6821 -47.6821 -47.6821 -47.4880 -47.4880 -47.4878 -47.4878 -47.4877 -47.4877 -47.4877 -47.4877 -47.4876 -47.4876 -47.4876 -47.4876 -43.2429 -43.2429 -43.2428 -43.2428 -42.0529 -42.0529 -42.0528 -42.0528 -42.0319 -42.0319 -42.0318 -42.0318 -19.7386 -19.7386 -19.7381 -19.7381 -19.7364 -19.7364 -19.7354 -19.7354 -19.7328 -19.7328 -19.7301 -19.7301 -19.5817 -19.5817 -19.5754 -19.5754 -19.5744 -19.5744 -19.5685 -19.5685 -19.5674 -19.5674 -19.5668 -19.5668 -19.5592 -19.5592 -19.5578 -19.5578 -19.5491 -19.5491 -19.5458 -19.5458 -19.5451 -19.5451 -19.5433 -19.5433 -19.5391 -19.5391 -19.5378 -19.5378 -19.5366 -19.5366 -19.5349 -19.5349 -19.5328 -19.5328 -19.5315 -19.5315 -19.3772 -19.3772 -19.3772 -19.3772 -19.3735 -19.3735 -19.3728 -19.3728 -19.3727 -19.3727 -19.3710 -19.3710 -19.3639 -19.3639 -19.3598 -19.3598 -19.3586 -19.3586 -19.3583 -19.3583 -19.3567 -19.3567 -19.3554 -19.3554 -7.8400 -7.8400 -7.6873 -7.6873 -7.4857 -7.4857 -7.4846 -7.4846 -7.4831 -7.4831 -7.4537 -7.4537 -7.4522 -7.4522 -7.4314 -7.4314 0.2844 0.2844 0.4002 0.4002 0.6951 0.6951 0.6969 0.6969 0.8877 0.8877 0.8882 0.8882 1.0089 1.0089 1.4719 1.4719 1.6491 1.6491 1.6535 1.6535 1.6798 1.6798 1.6917 1.6917 1.8133 1.8133 1.8897 1.8897 1.9045 1.9045 1.9075 1.9075 2.0536 2.0536 2.0671 2.0671 2.2472 2.2472 2.4549 2.4549 2.4917 2.4917 2.5208 2.5208 2.5282 2.5282 2.5475 2.5475 4.8558 4.8558 4.8600 4.8600 4.8612 4.8613 4.8699 4.8699 5.1701 5.1701 5.1997 5.1997 5.2134 5.2134 5.2201 5.2201 5.2379 5.2379 5.2391 5.2391 6.3462 6.3462 7.0850 7.0850 7.2607 7.2607 7.5199 7.5199 7.5979 7.5979 7.5987 7.5987 8.1440 8.1440 8.1485 8.1485 9.2420 9.2420 9.2822 9.2822 9.3477 9.3477 9.3484 9.3484 9.6179 9.6179 9.6179 9.6179 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 39766 PWs) bands (ev): -73.4510 -73.4510 -73.4507 -73.4507 -47.6836 -47.6836 -47.6832 -47.6832 -47.6829 -47.6829 -47.6824 -47.6824 -47.6820 -47.6820 -47.6819 -47.6819 -47.4880 -47.4880 -47.4878 -47.4878 -47.4877 -47.4877 -47.4877 -47.4877 -47.4876 -47.4876 -47.4876 -47.4876 -43.2429 -43.2429 -43.2429 -43.2429 -42.0529 -42.0529 -42.0528 -42.0528 -42.0319 -42.0319 -42.0318 -42.0318 -19.7401 -19.7398 -19.7394 -19.7388 -19.7378 -19.7364 -19.7351 -19.7348 -19.7324 -19.7315 -19.7299 -19.7290 -19.5846 -19.5818 -19.5778 -19.5776 -19.5745 -19.5734 -19.5685 -19.5675 -19.5649 -19.5641 -19.5632 -19.5625 -19.5615 -19.5614 -19.5600 -19.5595 -19.5548 -19.5545 -19.5469 -19.5457 -19.5432 -19.5425 -19.5422 -19.5414 -19.5395 -19.5391 -19.5380 -19.5372 -19.5363 -19.5360 -19.5339 -19.5333 -19.5323 -19.5322 -19.5310 -19.5299 -19.3767 -19.3766 -19.3761 -19.3761 -19.3750 -19.3745 -19.3736 -19.3736 -19.3732 -19.3725 -19.3703 -19.3702 -19.3648 -19.3643 -19.3598 -19.3595 -19.3589 -19.3589 -19.3579 -19.3577 -19.3575 -19.3575 -19.3552 -19.3551 -7.8675 -7.8675 -7.7182 -7.7181 -7.5374 -7.5373 -7.5109 -7.5109 -7.4443 -7.4430 -7.4297 -7.4296 -7.4220 -7.4206 -7.3945 -7.3944 0.4883 0.4888 0.5073 0.5092 0.8674 0.8689 0.9509 0.9516 1.0606 1.0697 1.0952 1.1018 1.2704 1.2804 1.2891 1.2940 1.3803 1.3978 1.4910 1.5083 1.5411 1.5495 1.6367 1.6399 1.7031 1.7153 1.7825 1.7894 1.8051 1.8086 1.9468 1.9524 1.9601 1.9619 2.0644 2.0678 2.0862 2.0897 2.2113 2.2118 2.2567 2.2605 2.3709 2.3786 2.4381 2.4425 2.5771 2.5821 4.8308 4.8446 4.8825 4.8830 4.8993 4.9020 4.9431 4.9484 4.9936 4.9949 5.0337 5.0492 5.1289 5.1363 5.1840 5.1904 5.1972 5.2019 5.2414 5.2426 6.2870 6.2884 7.1667 7.1707 7.8102 7.8121 8.1281 8.1291 8.1812 8.1834 8.2265 8.2290 8.5144 8.5147 8.5695 8.5736 8.5912 8.5942 8.8910 8.8915 9.0101 9.0145 9.2989 9.3011 9.4996 9.5039 9.5697 9.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9901 0.9892 0.8403 0.6285 0.0048 0.0028 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 0.0000 0.0000 k = 0.0000 0.3849 0.4314 ( 39735 PWs) bands (ev): -73.4509 -73.4509 -73.4500 -73.4500 -47.6834 -47.6834 -47.6831 -47.6831 -47.6826 -47.6826 -47.6825 -47.6825 -47.6822 -47.6822 -47.6821 -47.6821 -47.4880 -47.4880 -47.4878 -47.4878 -47.4877 -47.4877 -47.4877 -47.4877 -47.4876 -47.4876 -47.4876 -47.4876 -43.2429 -43.2429 -43.2429 -43.2429 -42.0529 -42.0529 -42.0528 -42.0528 -42.0319 -42.0319 -42.0318 -42.0318 -19.7388 -19.7384 -19.7380 -19.7377 -19.7371 -19.7365 -19.7360 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2.3896 2.4612 2.4616 2.5716 2.5726 2.6237 2.6244 4.8075 4.8210 4.8281 4.8305 4.8613 4.8681 4.8859 4.8866 5.0290 5.0346 5.0791 5.0807 5.1996 5.2026 5.2104 5.2113 5.2710 5.2770 5.2923 5.2946 6.7985 6.8020 7.2552 7.2558 7.5010 7.5047 7.9317 7.9321 8.0183 8.0187 8.0963 8.0975 8.2969 8.2975 8.5232 8.5260 9.0504 9.0506 9.1440 9.1445 9.2245 9.2255 9.3606 9.3629 9.4942 9.4947 9.6435 9.6445 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 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39702 PWs) bands (ev): -73.4502 -73.4502 -73.4500 -73.4500 -47.6834 -47.6834 -47.6834 -47.6834 -47.6829 -47.6829 -47.6822 -47.6822 -47.6821 -47.6821 -47.6819 -47.6819 -47.4880 -47.4880 -47.4878 -47.4878 -47.4877 -47.4877 -47.4877 -47.4877 -47.4876 -47.4876 -47.4876 -47.4876 -43.2429 -43.2429 -43.2429 -43.2429 -42.0529 -42.0529 -42.0528 -42.0528 -42.0319 -42.0319 -42.0318 -42.0318 -19.7398 -19.7398 -19.7395 -19.7382 -19.7382 -19.7373 -19.7349 -19.7349 -19.7318 -19.7302 -19.7302 -19.7300 -19.5828 -19.5813 -19.5812 -19.5767 -19.5739 -19.5738 -19.5672 -19.5661 -19.5652 -19.5652 -19.5650 -19.5619 -19.5619 -19.5595 -19.5595 -19.5585 -19.5555 -19.5554 -19.5505 -19.5441 -19.5441 -19.5426 -19.5417 -19.5417 -19.5387 -19.5385 -19.5385 -19.5365 -19.5365 -19.5359 -19.5337 -19.5337 -19.5335 -19.5317 -19.5298 -19.5298 -19.3765 -19.3764 -19.3763 -19.3763 -19.3746 -19.3746 -19.3739 -19.3732 -19.3728 -19.3728 -19.3707 -19.3699 -19.3638 -19.3637 -19.3601 -19.3598 -19.3595 -19.3595 -19.3578 -19.3578 -19.3576 -19.3573 -19.3551 -19.3551 -7.7875 -7.7874 -7.7873 -7.7873 -7.5883 -7.5883 -7.4605 -7.4599 -7.4585 -7.4584 -7.4252 -7.4252 -7.4103 -7.4100 -7.4100 -7.4098 0.5703 0.5744 0.5747 0.5748 0.9461 0.9461 1.0748 1.0815 1.0816 1.0847 1.1816 1.1816 1.2011 1.2011 1.3321 1.3340 1.3341 1.3397 1.4719 1.4988 1.5064 1.5064 1.5787 1.5787 1.6546 1.6551 1.6552 1.6556 1.8303 1.8304 1.8787 1.8787 1.9522 1.9647 1.9647 1.9656 2.0713 2.0713 2.1669 2.1796 2.1797 2.1893 2.4003 2.4214 2.4214 2.4256 2.5576 2.5576 4.8474 4.8474 4.8686 4.8687 4.8857 4.9048 4.9152 4.9153 5.0249 5.0250 5.1131 5.1271 5.1284 5.1285 5.1564 5.1564 5.1594 5.1650 5.1670 5.1670 7.0161 7.0161 7.2822 7.2826 7.2875 7.2875 8.0782 8.0782 8.5606 8.5606 8.6435 8.6435 8.8482 8.8528 8.8556 8.8556 8.8868 8.8868 8.8878 8.8897 9.1743 9.1743 9.1891 9.1996 9.1997 9.2005 9.4870 9.4875 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9092 0.9091 0.0151 0.0055 0.0050 0.0049 0.0006 0.0006 0.0005 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4314 ( 39711 PWs) bands (ev): -73.4503 -73.4503 -73.4501 -73.4501 -47.6833 -47.6833 -47.6832 -47.6832 -47.6826 -47.6826 -47.6823 -47.6823 -47.6823 -47.6823 -47.6821 -47.6821 -47.4880 -47.4880 -47.4878 -47.4878 -47.4877 -47.4877 -47.4877 -47.4877 -47.4876 -47.4876 -47.4876 -47.4876 -43.2429 -43.2429 -43.2429 -43.2429 -42.0529 -42.0529 -42.0528 -42.0528 -42.0319 -42.0319 -42.0318 -42.0318 -19.7385 -19.7385 -19.7383 -19.7373 -19.7372 -19.7369 -19.7360 -19.7360 -19.7320 -19.7309 -19.7308 -19.7308 -19.5813 -19.5787 -19.5787 -19.5781 -19.5734 -19.5734 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4.8580 5.0619 5.0619 5.1156 5.1156 5.1172 5.1234 5.1234 5.1282 5.3024 5.3032 5.3033 5.3096 7.1319 7.1319 7.5766 7.5769 7.5804 7.5804 7.7821 7.7821 8.4219 8.4222 8.4235 8.4235 8.7470 8.7470 8.7601 8.7615 8.7618 8.7619 9.0122 9.0122 9.1848 9.1854 9.1870 9.1870 9.4881 9.4883 9.5030 9.5036 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3985 0.3983 0.0127 0.0127 0.0112 0.0072 0.0072 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3849 0.4314 ( 39735 PWs) bands (ev): -73.4509 -73.4509 -73.4500 -73.4500 -47.6834 -47.6834 -47.6831 -47.6831 -47.6826 -47.6826 -47.6825 -47.6825 -47.6822 -47.6822 -47.6821 -47.6821 -47.4880 -47.4880 -47.4878 -47.4878 -47.4877 -47.4877 -47.4877 -47.4877 -47.4876 -47.4876 -47.4876 -47.4876 -43.2429 -43.2429 -43.2429 -43.2429 -42.0529 -42.0529 -42.0528 -42.0528 -42.0319 -42.0319 -42.0318 -42.0318 -19.7388 -19.7384 -19.7380 -19.7377 -19.7371 -19.7365 -19.7360 -19.7359 -19.7321 -19.7318 -19.7308 -19.7302 -19.5820 -19.5795 -19.5771 -19.5766 -19.5745 -19.5741 -19.5712 -19.5699 -19.5657 -19.5653 -19.5639 -19.5639 -19.5596 -19.5583 -19.5570 -19.5569 -19.5519 -19.5514 -19.5485 -19.5480 -19.5457 -19.5455 -19.5446 -19.5446 -19.5396 -19.5388 -19.5381 -19.5370 -19.5357 -19.5356 -19.5346 -19.5339 -19.5325 -19.5318 -19.5312 -19.5305 -19.3773 -19.3772 -19.3770 -19.3768 -19.3736 -19.3735 -19.3731 -19.3730 -19.3727 -19.3724 -19.3711 -19.3710 -19.3634 -19.3631 -19.3600 -19.3599 -19.3590 -19.3589 -19.3583 -19.3582 -19.3574 -19.3571 -19.3556 -19.3556 -7.7913 -7.7913 -7.6965 -7.6964 -7.5259 -7.5257 -7.4895 -7.4893 -7.4869 -7.4865 -7.4567 -7.4560 -7.4486 -7.4486 -7.4319 -7.4319 0.3966 0.3973 0.4622 0.4625 0.8419 0.8426 0.8784 0.8792 0.9976 0.9985 1.0108 1.0118 1.0470 1.0470 1.3784 1.3831 1.4670 1.4807 1.5135 1.5179 1.5760 1.5798 1.6432 1.6444 1.6492 1.6598 1.7212 1.7249 1.8197 1.8213 1.9391 1.9395 1.9854 1.9858 2.0387 2.0403 2.2642 2.2699 2.3606 2.3632 2.3857 2.3896 2.4612 2.4616 2.5716 2.5726 2.6237 2.6244 4.8075 4.8209 4.8282 4.8305 4.8613 4.8681 4.8858 4.8866 5.0290 5.0346 5.0791 5.0807 5.1996 5.2026 5.2104 5.2112 5.2710 5.2771 5.2923 5.2946 6.7985 6.8020 7.2553 7.2558 7.5010 7.5047 7.9317 7.9321 8.0183 8.0187 8.0963 8.0975 8.2969 8.2975 8.5232 8.5260 9.0504 9.0506 9.1441 9.1445 9.2245 9.2255 9.3606 9.3629 9.4942 9.4947 9.6435 9.6445 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8816 0.8313 0.1578 0.1423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.0563 ev ! total energy = -1746.26854786 Ry Harris-Foulkes estimate = -1746.26854787 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1376.03527007 Ry hartree contribution = 733.86050540 Ry xc contribution = -264.32612152 Ry ewald contribution = -839.76633350 Ry smearing contrib. (-TS) = -0.00132817 Ry convergence has been achieved in 22 iterations Writing output data file Na6MnS4.save init_run : 11.59s CPU 8.48s WALL ( 1 calls) electrons : 733.38s CPU 524.88s WALL ( 1 calls) Called by init_run: wfcinit : 9.41s CPU 6.98s WALL ( 1 calls) potinit : 0.27s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 511.23s CPU 407.14s WALL ( 23 calls) sum_band : 202.10s CPU 106.08s WALL ( 23 calls) v_of_rho : 1.02s CPU 0.53s WALL ( 23 calls) v_h : 0.08s CPU 0.04s WALL ( 23 calls) v_xc : 0.94s CPU 0.49s WALL ( 23 calls) newd : 17.58s CPU 10.29s WALL ( 23 calls) mix_rho : 1.30s CPU 0.67s WALL ( 23 calls) Called by c_bands: init_us_2 : 4.12s CPU 2.14s WALL ( 329 calls) cegterg : 465.56s CPU 383.28s WALL ( 161 calls) Called by sum_band: sum_band:bec : 6.72s CPU 3.41s WALL ( 161 calls) addusdens : 10.07s CPU 6.95s WALL ( 23 calls) Called by *egterg: h_psi : 319.99s CPU 242.88s WALL ( 540 calls) s_psi : 31.80s CPU 31.70s WALL ( 540 calls) g_psi : 0.97s CPU 0.98s WALL ( 372 calls) cdiaghg : 34.52s CPU 35.03s WALL ( 526 calls) cegterg:over : 23.72s CPU 23.72s WALL ( 372 calls) cegterg:upda : 21.10s CPU 21.54s WALL ( 372 calls) cegterg:last : 10.44s CPU 10.43s WALL ( 161 calls) cdiaghg:chol : 2.18s CPU 2.31s WALL ( 526 calls) cdiaghg:inve : 1.81s CPU 1.78s WALL ( 526 calls) cdiaghg:para : 3.20s CPU 3.31s WALL ( 1052 calls) Called by h_psi: h_psi:vloc : 253.74s CPU 177.31s WALL ( 540 calls) h_psi:vnl : 63.63s CPU 63.52s WALL ( 540 calls) add_vuspsi : 32.64s CPU 32.64s WALL ( 540 calls) General routines calbec : 71.28s CPU 51.39s WALL ( 701 calls) fft : 2.96s CPU 1.54s WALL ( 707 calls) ffts : 0.62s CPU 0.31s WALL ( 184 calls) fftw : 361.46s CPU 227.36s WALL ( 389112 calls) interpolate : 1.17s CPU 0.61s WALL ( 184 calls) Parallel routines fft_scatter : 75.93s CPU 59.23s WALL ( 390003 calls) PWSCF : 12m34.72s CPU 9m10.92s WALL This run was terminated on: 20: 8: 6 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=