Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:58:57 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 195 193 51 10297 10083 1381 Max 196 194 53 10302 10106 1383 Sum 7039 6961 1867 370801 363535 49751 bravais-lattice index = 14 lattice parameter (alat) = 17.7823 a.u. unit-cell volume = 3763.7431 (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)= 17.782322 celldm(2)= 1.000000 celldm(3)= 0.772901 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 0.772901 ) 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 1.293826 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3864506 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3864506 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3864506 ) isym = 5 120 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 = 6 120 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3864506 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3864506 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3864506 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 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 0.4312755), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4312755), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4312755), wk = 0.1481481 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 = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 370801 G-vectors FFT dimensions: ( 108, 108, 80) Smooth grid: 363535 G-vectors FFT dimensions: ( 108, 108, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.63 Mb ( 2524, 224) NL pseudopotentials 6.70 Mb ( 1262, 348) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.08 Mb ( 10299) G-vector shells 0.03 Mb ( 4370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 34.51 Mb ( 2524, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 2.38 Mb ( 348, 2, 224) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 185.92286, renormalised to 186.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 2.3 total cpu time spent up to now is 52.1 secs total energy = -1744.95465994 Ry Harris-Foulkes estimate = -1745.63304926 Ry estimated scf accuracy < 1.13670729 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 4.0 total cpu time spent up to now is 77.2 secs total energy = -1743.91573465 Ry Harris-Foulkes estimate = -1745.77983271 Ry estimated scf accuracy < 6.64860484 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 4.2 total cpu time spent up to now is 102.3 secs total energy = -1743.81149160 Ry Harris-Foulkes estimate = -1746.33334628 Ry estimated scf accuracy < 23.96112397 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 3.3 total cpu time spent up to now is 125.6 secs total energy = -1745.29405189 Ry Harris-Foulkes estimate = -1745.33935408 Ry estimated scf accuracy < 0.16862192 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-05, avg # of iterations = 3.2 total cpu time spent up to now is 146.4 secs total energy = -1745.30249297 Ry Harris-Foulkes estimate = -1745.32385724 Ry estimated scf accuracy < 0.10558236 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 1.0 total cpu time spent up to now is 164.1 secs total energy = -1745.30999441 Ry Harris-Foulkes estimate = -1745.31387162 Ry estimated scf accuracy < 0.02832561 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 183.2 secs total energy = -1745.31077176 Ry Harris-Foulkes estimate = -1745.31168086 Ry estimated scf accuracy < 0.00865514 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-06, avg # of iterations = 4.2 total cpu time spent up to now is 203.7 secs total energy = -1745.31112807 Ry Harris-Foulkes estimate = -1745.31130077 Ry estimated scf accuracy < 0.00108586 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-07, avg # of iterations = 2.7 total cpu time spent up to now is 224.5 secs total energy = -1745.31121273 Ry Harris-Foulkes estimate = -1745.31122717 Ry estimated scf accuracy < 0.00021655 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 243.0 secs total energy = -1745.31121976 Ry Harris-Foulkes estimate = -1745.31122263 Ry estimated scf accuracy < 0.00004829 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 2.2 total cpu time spent up to now is 262.2 secs total energy = -1745.31122352 Ry Harris-Foulkes estimate = -1745.31122371 Ry estimated scf accuracy < 0.00000140 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-10, avg # of iterations = 3.0 total cpu time spent up to now is 284.3 secs total energy = -1745.31122392 Ry Harris-Foulkes estimate = -1745.31122394 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-11, avg # of iterations = 2.8 total cpu time spent up to now is 304.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 45453 PWs) bands (ev): -73.8145 -73.8145 -73.8131 -73.8131 -48.1767 -48.1767 -48.1763 -48.1763 -48.1763 -48.1763 -48.1761 -48.1761 -48.1758 -48.1758 -48.1758 -48.1758 -48.0523 -48.0523 -48.0522 -48.0522 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -43.6102 -43.6102 -43.6102 -43.6102 -42.4137 -42.4137 -42.4137 -42.4137 -42.4067 -42.4067 -42.4067 -42.4067 -20.2271 -20.2271 -20.2271 -20.2271 -20.2249 -20.2249 -20.2234 -20.2234 -20.2234 -20.2234 -20.2206 -20.2206 -20.1116 -20.1116 -20.1106 -20.1106 -20.1071 -20.1071 -20.1067 -20.1067 -20.1066 -20.1066 -20.1043 -20.1043 -20.0563 -20.0563 -20.0523 -20.0523 -20.0510 -20.0510 -20.0507 -20.0507 -20.0505 -20.0505 -20.0473 -20.0473 -20.0423 -20.0423 -20.0420 -20.0420 -20.0387 -20.0387 -20.0336 -20.0336 -20.0325 -20.0325 -20.0321 -20.0321 -19.9337 -19.9337 -19.9336 -19.9336 -19.9325 -19.9325 -19.9318 -19.9318 -19.9314 -19.9314 -19.9299 -19.9299 -19.9246 -19.9246 -19.9205 -19.9205 -19.9204 -19.9204 -19.9198 -19.9198 -19.9196 -19.9196 -19.9186 -19.9186 -8.4356 -8.4356 -8.2284 -8.2284 -8.0852 -8.0852 -8.0840 -8.0840 -8.0583 -8.0583 -8.0350 -8.0350 -8.0339 -8.0339 -8.0034 -8.0034 0.1676 0.1676 0.1789 0.1789 0.5376 0.5376 0.5384 0.5384 0.7763 0.7763 0.9342 0.9342 0.9545 0.9545 1.0897 1.0897 1.3834 1.3834 1.4087 1.4087 1.4543 1.4543 1.4966 1.4966 1.6803 1.6803 1.7459 1.7459 1.8107 1.8107 1.8687 1.8687 1.9762 1.9762 2.0444 2.0444 2.0713 2.0713 2.1768 2.1768 2.2027 2.2027 2.2216 2.2216 2.3374 2.3374 2.4625 2.4625 4.4704 4.4704 4.4706 4.4706 4.4816 4.4816 4.5034 4.5034 4.5357 4.5357 4.7520 4.7520 4.7845 4.7845 4.7957 4.7957 4.8081 4.8081 4.8537 4.8537 4.8574 4.8574 6.4465 6.4465 6.6285 6.6285 7.0718 7.0718 7.0720 7.0720 7.3393 7.3393 7.4996 7.4996 7.5115 7.5115 7.9114 7.9114 7.9120 7.9120 7.9169 7.9169 9.1869 9.1869 9.2078 9.2078 9.5007 9.5008 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 0.9999 0.9999 0.9984 0.9984 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4313 ( 45465 PWs) bands (ev): -73.8141 -73.8141 -73.8138 -73.8138 -48.1765 -48.1765 -48.1763 -48.1763 -48.1762 -48.1762 -48.1762 -48.1762 -48.1759 -48.1759 -48.1759 -48.1759 -48.0522 -48.0522 -48.0522 -48.0522 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -43.6102 -43.6102 -43.6102 -43.6102 -42.4137 -42.4137 -42.4137 -42.4137 -42.4067 -42.4067 -42.4067 -42.4067 -20.2263 -20.2263 -20.2261 -20.2261 -20.2248 -20.2248 -20.2242 -20.2242 -20.2232 -20.2232 -20.2215 -20.2215 -20.1105 -20.1105 -20.1098 -20.1098 -20.1081 -20.1081 -20.1080 -20.1080 -20.1060 -20.1060 -20.1048 -20.1048 -20.0550 -20.0550 -20.0527 -20.0527 -20.0512 -20.0512 -20.0507 -20.0507 -20.0498 -20.0498 -20.0480 -20.0480 -20.0404 -20.0404 -20.0403 -20.0403 -20.0372 -20.0372 -20.0356 -20.0356 -20.0348 -20.0348 -20.0339 -20.0339 -19.9340 -19.9340 -19.9340 -19.9340 -19.9319 -19.9319 -19.9315 -19.9315 -19.9313 -19.9313 -19.9303 -19.9303 -19.9236 -19.9236 -19.9212 -19.9212 -19.9205 -19.9205 -19.9204 -19.9204 -19.9192 -19.9192 -19.9186 -19.9186 -8.3635 -8.3635 -8.2405 -8.2405 -8.0879 -8.0879 -8.0717 -8.0717 -8.0705 -8.0705 -8.0465 -8.0465 -8.0454 -8.0454 -8.0408 -8.0408 0.0862 0.0862 0.1797 0.1797 0.4880 0.4880 0.4890 0.4890 0.6761 0.6761 0.6832 0.6832 0.8258 0.8258 1.3386 1.3386 1.4938 1.4938 1.5151 1.5151 1.5315 1.5315 1.5881 1.5881 1.6483 1.6483 1.7362 1.7362 1.7911 1.7911 1.8378 1.8378 1.9147 1.9147 1.9822 1.9822 2.0710 2.0710 2.2444 2.2444 2.2988 2.2988 2.4113 2.4113 2.4156 2.4156 2.4563 2.4563 4.4334 4.4334 4.4402 4.4402 4.4469 4.4469 4.4561 4.4561 4.6664 4.6664 4.7410 4.7410 4.7861 4.7861 4.7871 4.7871 4.8019 4.8019 4.8117 4.8117 5.7745 5.7745 6.4418 6.4418 6.6107 6.6107 6.7579 6.7579 6.7793 6.7793 6.7809 6.7809 7.3639 7.3639 7.3699 7.3699 8.5215 8.5215 8.5515 8.5515 8.5900 8.5900 8.5965 8.5965 8.8645 8.8645 8.8656 8.8657 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 0.0410 0.0410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 45508 PWs) bands (ev): -73.8150 -73.8150 -73.8139 -73.8139 -48.1766 -48.1766 -48.1764 -48.1764 -48.1763 -48.1763 -48.1760 -48.1760 -48.1758 -48.1758 -48.1758 -48.1758 -48.0523 -48.0523 -48.0522 -48.0522 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -43.6102 -43.6102 -43.6102 -43.6102 -42.4137 -42.4137 -42.4137 -42.4137 -42.4068 -42.4068 -42.4067 -42.4067 -20.2274 -20.2272 -20.2270 -20.2265 -20.2260 -20.2251 -20.2238 -20.2236 -20.2226 -20.2220 -20.2212 -20.2207 -20.1111 -20.1109 -20.1101 -20.1101 -20.1082 -20.1080 -20.1073 -20.1069 -20.1063 -20.1061 -20.1046 -20.1043 -20.0564 -20.0548 -20.0535 -20.0534 -20.0518 -20.0514 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6.5560 6.5631 7.0947 7.0996 7.3622 7.3674 7.4698 7.4838 7.5155 7.5268 7.7741 7.7898 7.7929 7.7960 7.9619 7.9660 8.1452 8.1487 8.2383 8.2536 8.5720 8.5789 8.8567 8.8766 8.9649 8.9680 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 0.9993 0.9990 0.9958 0.9935 0.5477 0.2754 0.0115 0.0063 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 0.4313 ( 45465 PWs) bands (ev): -73.8143 -73.8143 -73.8136 -73.8136 -48.1765 -48.1765 -48.1764 -48.1764 -48.1762 -48.1762 -48.1761 -48.1761 -48.1760 -48.1760 -48.1759 -48.1759 -48.0523 -48.0523 -48.0522 -48.0522 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -43.6102 -43.6102 -43.6102 -43.6102 -42.4137 -42.4137 -42.4137 -42.4137 -42.4067 -42.4067 -42.4067 -42.4067 -20.2264 -20.2263 -20.2260 -20.2258 -20.2254 -20.2249 -20.2245 -20.2244 -20.2227 -20.2224 -20.2219 -20.2215 -20.1103 -20.1100 -20.1096 -20.1094 -20.1084 -20.1081 -20.1074 -20.1074 -20.1068 -20.1061 -20.1053 -20.1052 -20.0555 -20.0539 -20.0539 -20.0532 -20.0519 -20.0513 -20.0508 -20.0506 -20.0491 -20.0487 -20.0482 -20.0482 -20.0413 -20.0412 -20.0391 -20.0390 -20.0376 -20.0375 -20.0360 -20.0356 -20.0346 -20.0344 -20.0338 -20.0337 -19.9341 -19.9339 -19.9339 -19.9337 -19.9319 -19.9319 -19.9317 -19.9315 -19.9312 -19.9311 -19.9304 -19.9304 -19.9233 -19.9230 -19.9213 -19.9213 -19.9208 -19.9207 -19.9203 -19.9203 -19.9197 -19.9194 -19.9187 -19.9186 -8.3250 -8.3249 -8.2487 -8.2487 -8.1071 -8.1069 -8.0801 -8.0797 -8.0749 -8.0748 -8.0579 -8.0574 -8.0429 -8.0429 -8.0365 -8.0365 0.1852 0.1887 0.2377 0.2387 0.6309 0.6334 0.6743 0.6746 0.7877 0.7911 0.8105 0.8117 0.8643 0.8689 1.2152 1.2263 1.2827 1.3216 1.3369 1.3696 1.4183 1.4468 1.4877 1.4993 1.5207 1.5454 1.5838 1.6135 1.6987 1.7139 1.8000 1.8023 1.8811 1.8836 1.9353 1.9382 2.0853 2.1000 2.1868 2.1910 2.2285 2.2451 2.3217 2.3250 2.4531 2.4591 2.4954 2.4959 4.3838 4.3999 4.4076 4.4143 4.4393 4.4482 4.4694 4.4709 4.5872 4.5873 4.6361 4.6364 4.7651 4.7674 4.7790 4.7796 4.8158 4.8195 4.8289 4.8365 6.2345 6.2411 6.5669 6.5696 6.8975 6.9031 7.1909 7.1917 7.2373 7.2415 7.3725 7.3783 7.5746 7.5796 7.7959 7.8042 8.3563 8.3592 8.4473 8.4493 8.4706 8.4742 8.6807 8.6885 8.7449 8.7484 8.9013 8.9066 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 45465 PWs) bands (ev): -73.8140 -73.8140 -73.8140 -73.8140 -48.1765 -48.1765 -48.1765 -48.1765 -48.1763 -48.1763 -48.1759 -48.1759 -48.1759 -48.1759 -48.1758 -48.1758 -48.0523 -48.0523 -48.0522 -48.0522 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -43.6102 -43.6102 -43.6102 -43.6102 -42.4137 -42.4137 -42.4137 -42.4137 -42.4067 -42.4067 -42.4067 -42.4067 -20.2273 -20.2273 -20.2270 -20.2262 -20.2262 -20.2255 -20.2237 -20.2237 -20.2223 -20.2213 -20.2213 -20.2211 -20.1104 -20.1102 -20.1102 -20.1096 -20.1086 -20.1086 -20.1082 -20.1065 -20.1060 -20.1060 -20.1046 -20.1046 -20.0558 -20.0545 -20.0545 -20.0542 -20.0514 -20.0514 -20.0510 -20.0502 -20.0502 -20.0485 -20.0479 -20.0479 -20.0445 -20.0412 -20.0412 -20.0397 -20.0391 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8.1892 8.1912 8.1949 8.1949 8.3623 8.3623 8.4235 8.4398 8.4408 8.4408 8.7490 8.7707 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 0.7792 0.7792 0.0058 0.0045 0.0022 0.0022 0.0014 0.0008 0.0008 0.0004 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 k = 0.3333 0.5774 0.4313 ( 45450 PWs) bands (ev): -73.8138 -73.8138 -73.8138 -73.8138 -48.1764 -48.1764 -48.1764 -48.1764 -48.1762 -48.1762 -48.1760 -48.1760 -48.1760 -48.1760 -48.1759 -48.1759 -48.0523 -48.0523 -48.0522 -48.0522 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -48.0521 -43.6102 -43.6102 -43.6102 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1.3960 1.3960 1.4444 1.4547 1.5304 1.5304 1.5348 1.5381 1.6640 1.6640 1.7664 1.7664 1.8769 1.8858 1.9360 1.9360 2.0850 2.1151 2.1151 2.1304 2.1955 2.1955 2.3434 2.3801 2.4010 2.4010 2.5237 2.5237 4.3808 4.3808 4.4078 4.4078 4.4354 4.4369 4.4369 4.4413 4.6386 4.6386 4.6645 4.6712 4.6793 4.6793 4.6831 4.6831 4.8407 4.8423 4.8498 4.8498 6.5902 6.5902 6.8869 6.8915 6.9077 6.9077 7.2307 7.2307 7.7126 7.7157 7.7200 7.7200 8.0093 8.0093 8.0226 8.0319 8.0390 8.0390 8.3636 8.3636 8.4162 8.4164 8.4164 8.4231 8.7333 8.7336 8.7615 8.7735 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 0.2478 0.2478 0.0467 0.0292 0.0163 0.0163 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6235 ev ! total energy = -1745.31122395 Ry Harris-Foulkes estimate = -1745.31122395 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1421.71497631 Ry hartree contribution = 752.87703143 Ry xc contribution = -274.98265617 Ry ewald contribution = -801.48918327 Ry smearing contrib. (-TS) = -0.00143964 Ry convergence has been achieved in 13 iterations Writing output data file Na6MnSe4.save init_run : 10.63s CPU 7.65s WALL ( 1 calls) electrons : 410.15s CPU 296.03s WALL ( 1 calls) Called by init_run: wfcinit : 8.82s CPU 6.33s WALL ( 1 calls) potinit : 0.32s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 299.00s CPU 238.07s WALL ( 14 calls) sum_band : 106.32s CPU 55.21s WALL ( 14 calls) v_of_rho : 0.71s CPU 0.37s WALL ( 14 calls) v_h : 0.06s CPU 0.03s WALL ( 14 calls) v_xc : 0.66s CPU 0.34s WALL ( 14 calls) newd : 2.98s CPU 1.77s WALL ( 14 calls) mix_rho : 0.78s CPU 0.41s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.78s CPU 0.90s WALL ( 174 calls) cegterg : 285.32s CPU 230.76s WALL ( 84 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.46s WALL ( 84 calls) addusdens : 2.68s CPU 2.00s WALL ( 14 calls) Called by *egterg: h_psi : 199.79s CPU 146.42s WALL ( 336 calls) s_psi : 11.54s CPU 11.51s WALL ( 336 calls) g_psi : 0.63s CPU 0.62s WALL ( 246 calls) cdiaghg : 24.11s CPU 24.49s WALL ( 324 calls) cegterg:over : 16.22s CPU 16.24s WALL ( 246 calls) cegterg:upda : 14.48s CPU 15.25s WALL ( 246 calls) cegterg:last : 6.86s CPU 6.87s WALL ( 84 calls) cdiaghg:chol : 1.56s CPU 1.63s WALL ( 324 calls) cdiaghg:inve : 1.24s CPU 1.24s WALL ( 324 calls) cdiaghg:para : 2.25s CPU 2.35s WALL ( 648 calls) Called by h_psi: h_psi:vloc : 171.73s CPU 118.99s WALL ( 336 calls) h_psi:vnl : 25.86s CPU 25.87s WALL ( 336 calls) add_vuspsi : 12.04s CPU 12.02s WALL ( 336 calls) General routines calbec : 31.31s CPU 22.74s WALL ( 420 calls) fft : 1.76s CPU 0.93s WALL ( 428 calls) ffts : 0.66s CPU 0.33s WALL ( 112 calls) fftw : 230.43s CPU 145.35s WALL ( 213420 calls) interpolate : 1.04s CPU 0.54s WALL ( 112 calls) Parallel routines fft_scatter : 51.53s CPU 39.03s WALL ( 213960 calls) PWSCF : 7m 9.56s CPU 5m15.42s WALL This run was terminated on: 20: 4:13 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=