Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:49:58 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 213 213 57 11691 11691 1601 Max 214 214 58 11694 11694 1604 Sum 7681 7681 2053 420923 420923 57643 bravais-lattice index = 14 lattice parameter (alat) = 18.6573 a.u. unit-cell volume = 4355.1478 (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 = 320.0000 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)= 18.657265 celldm(2)= 1.000000 celldm(3)= 0.774334 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 0.774334 ) 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 1.291432 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 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 ) ( 0.3871670 ) 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 ) ( 0.3871670 ) 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 ) ( 0.3871670 ) 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 ) ( 0.3871670 ) 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 ) ( 0.3871670 ) 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 ) ( 0.3871670 ) 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 0.4304774), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4304774), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4304774), 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: 420923 G-vectors FFT dimensions: ( 108, 108, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.10 Mb ( 2954, 224) NL pseudopotentials 16.86 Mb ( 1477, 748) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.09 Mb ( 11693) G-vector shells 0.04 Mb ( 5131) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 40.39 Mb ( 2954, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 5.11 Mb ( 748, 2, 224) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 185.77271, renormalised to 186.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 15.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 51.2 secs total energy = -1282.53241204 Ry Harris-Foulkes estimate = -1284.28330977 Ry estimated scf accuracy < 2.49332405 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.8 total cpu time spent up to now is 90.6 secs total energy = -1279.72892608 Ry Harris-Foulkes estimate = -1285.81083744 Ry estimated scf accuracy < 25.34805170 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 5.8 total cpu time spent up to now is 128.8 secs total energy = -1281.52826433 Ry Harris-Foulkes estimate = -1286.07791435 Ry estimated scf accuracy < 38.55744609 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 5.8 total cpu time spent up to now is 167.7 secs total energy = -1283.68421537 Ry Harris-Foulkes estimate = -1283.79986966 Ry estimated scf accuracy < 0.42222469 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 3.3 total cpu time spent up to now is 197.9 secs total energy = -1283.69391284 Ry Harris-Foulkes estimate = -1283.71966395 Ry estimated scf accuracy < 0.11268610 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 7.2 total cpu time spent up to now is 231.7 secs total energy = -1283.69676756 Ry Harris-Foulkes estimate = -1283.70220143 Ry estimated scf accuracy < 0.02492749 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 6.0 total cpu time spent up to now is 266.0 secs total energy = -1283.69892930 Ry Harris-Foulkes estimate = -1283.69991574 Ry estimated scf accuracy < 0.00441494 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 6.7 total cpu time spent up to now is 302.0 secs total energy = -1283.69906251 Ry Harris-Foulkes estimate = -1283.70012562 Ry estimated scf accuracy < 0.00587996 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 327.7 secs total energy = -1283.69956769 Ry Harris-Foulkes estimate = -1283.69963157 Ry estimated scf accuracy < 0.00049648 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.3 total cpu time spent up to now is 355.1 secs total energy = -1283.69959675 Ry Harris-Foulkes estimate = -1283.69960036 Ry estimated scf accuracy < 0.00006139 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.7 total cpu time spent up to now is 383.8 secs total energy = -1283.69960138 Ry Harris-Foulkes estimate = -1283.69960220 Ry estimated scf accuracy < 0.00000692 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 414.8 secs total energy = -1283.69960232 Ry Harris-Foulkes estimate = -1283.69960233 Ry estimated scf accuracy < 0.00000043 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 3.7 total cpu time spent up to now is 446.6 secs total energy = -1283.69960242 Ry Harris-Foulkes estimate = -1283.69960243 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 475.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 52709 PWs) bands (ev): -72.8140 -72.8140 -72.8125 -72.8125 -42.5965 -42.5965 -42.5965 -42.5965 -41.4125 -41.4125 -41.4124 -41.4124 -41.3758 -41.3758 -41.3757 -41.3757 -25.5707 -25.5707 -25.5563 -25.5563 -25.5561 -25.5561 -25.5561 -25.5561 -25.5560 -25.5560 -25.5560 -25.5560 -25.4761 -25.4761 -25.4760 -25.4760 -25.4670 -25.4670 -25.4670 -25.4670 -25.4595 -25.4595 -25.4595 -25.4595 -9.4127 -9.4127 -9.3784 -9.3784 -9.3711 -9.3711 -9.3373 -9.3373 -9.3265 -9.3265 -9.3220 -9.3220 -9.3136 -9.3136 -9.3113 -9.3113 -9.2902 -9.2902 -9.2745 -9.2745 -9.2615 -9.2615 -9.1522 -9.1522 -9.1366 -9.1366 -9.1037 -9.1037 -9.0979 -9.0979 -9.0752 -9.0752 -9.0601 -9.0601 -9.0247 -9.0247 -9.0091 -9.0091 -9.0056 -9.0056 -8.9996 -8.9996 -8.9989 -8.9989 -8.9879 -8.9879 -8.9829 -8.9829 -8.9406 -8.9406 -8.9284 -8.9284 -8.9199 -8.9199 -8.9147 -8.9147 -8.9114 -8.9114 -8.8778 -8.8778 -8.8694 -8.8694 -8.8538 -8.8538 -8.8223 -8.8223 -8.8157 -8.8157 -8.7942 -8.7942 -8.7814 -8.7814 -6.7651 -6.7651 -6.4970 -6.4970 -6.3853 -6.3853 -6.3581 -6.3581 -6.3553 -6.3553 -6.3379 -6.3379 -6.3143 -6.3143 -6.3113 -6.3113 1.4729 1.4729 1.4887 1.4887 2.1861 2.1861 2.1920 2.1920 2.3461 2.3461 2.3726 2.3726 2.4634 2.4634 2.4866 2.4866 2.6279 2.6279 2.6392 2.6392 2.6490 2.6490 2.6546 2.6546 2.7183 2.7183 2.7560 2.7560 2.7586 2.7586 2.8530 2.8530 2.8824 2.8824 2.9844 2.9844 3.2205 3.2205 3.2424 3.2424 3.3158 3.3158 3.3316 3.3316 3.3369 3.3369 3.4649 3.4649 5.5868 5.5868 5.5902 5.5902 5.6002 5.6002 5.6057 5.6057 5.7232 5.7232 5.8780 5.8780 5.8896 5.8896 5.9195 5.9195 5.9318 5.9318 5.9399 5.9399 5.9583 5.9583 7.6597 7.6597 7.6961 7.6961 8.1248 8.1248 8.1261 8.1261 8.2710 8.2710 8.4407 8.4407 8.4459 8.4459 8.6978 8.6978 9.0567 9.0568 9.1111 9.1111 9.1164 9.1164 9.3330 9.3330 9.3367 9.3367 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 0.9474 0.9474 0.0002 0.0002 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 k = 0.0000 0.0000 0.4305 ( 52577 PWs) bands (ev): -72.8121 -72.8121 -72.8119 -72.8119 -42.5965 -42.5965 -42.5965 -42.5965 -41.4124 -41.4124 -41.4124 -41.4124 -41.3757 -41.3757 -41.3757 -41.3757 -25.5672 -25.5672 -25.5600 -25.5600 -25.5560 -25.5560 -25.5560 -25.5560 -25.5560 -25.5560 -25.5560 -25.5560 -25.4760 -25.4760 -25.4760 -25.4760 -25.4652 -25.4652 -25.4651 -25.4651 -25.4614 -25.4614 -25.4614 -25.4614 -9.3990 -9.3990 -9.3741 -9.3741 -9.3648 -9.3648 -9.3494 -9.3494 -9.3475 -9.3475 -9.3469 -9.3469 -9.3001 -9.3001 -9.2985 -9.2985 -9.2854 -9.2854 -9.2818 -9.2818 -9.2542 -9.2542 -9.1835 -9.1835 -9.1167 -9.1167 -9.1010 -9.1010 -9.0752 -9.0752 -9.0603 -9.0603 -9.0440 -9.0440 -9.0374 -9.0374 -9.0302 -9.0302 -9.0182 -9.0182 -9.0002 -9.0002 -8.9939 -8.9939 -8.9924 -8.9924 -8.9831 -8.9831 -8.9495 -8.9495 -8.9329 -8.9329 -8.9055 -8.9055 -8.8982 -8.8982 -8.8897 -8.8897 -8.8827 -8.8827 -8.8609 -8.8609 -8.8580 -8.8580 -8.8350 -8.8350 -8.8203 -8.8203 -8.8075 -8.8075 -8.7985 -8.7985 -6.6609 -6.6609 -6.5110 -6.5110 -6.4021 -6.4021 -6.3955 -6.3955 -6.3457 -6.3457 -6.3431 -6.3431 -6.3238 -6.3238 -6.3211 -6.3211 1.4694 1.4694 1.4942 1.4942 2.2132 2.2132 2.2183 2.2183 2.3455 2.3455 2.3497 2.3497 2.3551 2.3551 2.4526 2.4526 2.6285 2.6285 2.6292 2.6292 2.6362 2.6362 2.6406 2.6406 2.7212 2.7212 2.7606 2.7606 2.8079 2.8079 2.8186 2.8186 2.8570 2.8570 2.8742 2.8742 3.2804 3.2804 3.3034 3.3034 3.3044 3.3044 3.3273 3.3273 3.3663 3.3663 3.4318 3.4318 5.5532 5.5532 5.5595 5.5595 5.5627 5.5627 5.5688 5.5688 5.7847 5.7847 5.7943 5.7943 5.9053 5.9053 5.9247 5.9247 5.9355 5.9355 5.9599 5.9599 6.5163 6.5163 7.1158 7.1158 7.9860 7.9860 8.2771 8.2771 8.2775 8.2775 8.5094 8.5094 8.5120 8.5120 8.6014 8.6014 8.8691 8.8692 8.9998 8.9998 9.1607 9.1607 9.1641 9.1641 9.1923 9.1923 9.2508 9.2508 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 0.1638 0.1638 0.0884 0.0884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 52660 PWs) bands (ev): -72.8135 -72.8135 -72.8120 -72.8120 -42.5965 -42.5965 -42.5965 -42.5965 -41.4125 -41.4125 -41.4124 -41.4124 -41.3757 -41.3757 -41.3757 -41.3757 -25.5674 -25.5674 -25.5605 -25.5605 -25.5580 -25.5580 -25.5561 -25.5561 -25.5550 -25.5550 -25.5541 -25.5541 -25.4781 -25.4781 -25.4774 -25.4774 -25.4670 -25.4670 -25.4635 -25.4635 -25.4597 -25.4597 -25.4595 -25.4595 -9.4027 -9.4019 -9.3955 -9.3878 -9.3712 -9.3652 -9.3503 -9.3472 -9.3421 -9.3361 -9.3266 -9.3186 -9.3134 -9.3125 -9.2968 -9.2965 -9.2813 -9.2767 -9.2630 -9.2573 -9.2405 -9.2386 -9.1711 -9.1544 -9.1497 -9.1359 -9.1229 -9.1161 -9.0937 -9.0879 -9.0811 -9.0557 -9.0521 -9.0487 -9.0430 -9.0392 -9.0340 -9.0287 -9.0212 -9.0184 -9.0086 -9.0033 -8.9986 -8.9903 -8.9814 -8.9789 -8.9700 -8.9597 -8.9491 -8.9429 -8.9387 -8.9348 -8.9265 -8.9131 -8.9083 -8.9010 -8.8889 -8.8848 -8.8791 -8.8773 -8.8730 -8.8714 -8.8546 -8.8490 -8.8435 -8.8273 -8.8132 -8.8125 -8.7997 -8.7997 -8.7974 -8.7923 -6.6834 -6.6829 -6.5313 -6.5290 -6.3949 -6.3938 -6.3754 -6.3753 -6.3634 -6.3606 -6.3463 -6.3456 -6.3183 -6.3167 -6.3119 -6.3092 1.5380 1.5385 1.5432 1.5441 2.2415 2.2444 2.2998 2.3044 2.3053 2.3114 2.4011 2.4163 2.4383 2.4422 2.5122 2.5124 2.5467 2.5534 2.5573 2.5703 2.6500 2.6549 2.6821 2.6842 2.6965 2.7035 2.7331 2.7352 2.7431 2.7481 2.7810 2.7854 2.8747 2.8773 2.9317 2.9407 3.2158 3.2301 3.2484 3.2496 3.2761 3.2832 3.3032 3.3147 3.3277 3.3293 3.3775 3.3956 5.5476 5.5598 5.5676 5.5730 5.5957 5.6042 5.6243 5.6266 5.6796 5.6833 5.7689 5.7723 5.8341 5.8462 5.8693 5.8697 5.9142 5.9158 5.9383 5.9387 6.5710 6.5710 7.5029 7.5050 7.7651 7.7672 8.2119 8.2143 8.2422 8.2426 8.3655 8.3678 8.3930 8.3931 8.5256 8.5284 8.7929 8.7934 8.8976 8.9009 9.0267 9.0294 9.0699 9.0700 9.2303 9.2337 9.2582 9.2605 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 0.9977 0.9971 0.3846 0.3273 0.0052 0.0021 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4305 ( 52641 PWs) bands (ev): -72.8127 -72.8127 -72.8124 -72.8124 -42.5965 -42.5965 -42.5965 -42.5965 -41.4124 -41.4124 -41.4124 -41.4124 -41.3757 -41.3757 -41.3757 -41.3757 -25.5646 -25.5646 -25.5597 -25.5597 -25.5582 -25.5582 -25.5570 -25.5570 -25.5563 -25.5563 -25.5550 -25.5550 -25.4779 -25.4779 -25.4776 -25.4776 -25.4651 -25.4651 -25.4626 -25.4626 -25.4614 -25.4614 -25.4607 -25.4607 -9.3971 -9.3930 -9.3889 -9.3867 -9.3733 -9.3668 -9.3632 -9.3594 -9.3468 -9.3461 -9.3261 -9.3214 -9.3094 -9.2990 -9.2976 -9.2961 -9.2754 -9.2648 -9.2637 -9.2596 -9.2488 -9.2448 -9.2092 -9.1899 -9.1218 -9.1197 -9.1028 -9.0976 -9.0782 -9.0690 -9.0657 -9.0644 -9.0588 -9.0525 -9.0464 -9.0445 -9.0343 -9.0329 -9.0274 -9.0225 -9.0053 -9.0027 -8.9986 -8.9923 -8.9804 -8.9760 -8.9734 -8.9649 -8.9521 -8.9425 -8.9401 -8.9278 -8.9217 -8.9091 -8.9058 -8.8991 -8.8891 -8.8886 -8.8823 -8.8711 -8.8673 -8.8623 -8.8501 -8.8490 -8.8405 -8.8397 -8.8208 -8.8206 -8.8116 -8.8092 -8.8037 -8.8020 -6.6024 -6.6020 -6.5134 -6.5118 -6.4049 -6.4036 -6.3974 -6.3960 -6.3680 -6.3668 -6.3493 -6.3476 -6.3475 -6.3453 -6.3226 -6.3213 1.5225 1.5228 1.5346 1.5349 2.2720 2.2737 2.3066 2.3082 2.3156 2.3170 2.3422 2.3487 2.4148 2.4185 2.4806 2.4846 2.5169 2.5221 2.5561 2.5584 2.5655 2.5726 2.6271 2.6316 2.6525 2.6593 2.6981 2.7080 2.8127 2.8143 2.8639 2.8690 2.8738 2.8783 2.9358 2.9390 3.2600 3.2765 3.2774 3.2884 3.2969 3.3013 3.3130 3.3194 3.3272 3.3275 3.3504 3.3669 5.5131 5.5226 5.5288 5.5305 5.5608 5.5651 5.5744 5.5749 5.7268 5.7364 5.7752 5.7762 5.8779 5.8838 5.9079 5.9110 5.9258 5.9271 5.9405 5.9465 6.8089 6.8110 7.2976 7.3005 7.9733 7.9740 8.3784 8.3829 8.3880 8.3881 8.5194 8.5224 8.5716 8.5740 8.7379 8.7384 8.8572 8.8601 8.9530 8.9538 9.0092 9.0096 9.0263 9.0267 9.1419 9.1432 9.1566 9.1612 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 0.9327 0.8719 0.2826 0.2682 0.0002 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 k = 0.3333 0.5774-0.0000 ( 52626 PWs) bands (ev): -72.8124 -72.8124 -72.8124 -72.8124 -42.5965 -42.5965 -42.5965 -42.5965 -41.4124 -41.4124 -41.4124 -41.4124 -41.3757 -41.3757 -41.3757 -41.3757 -25.5628 -25.5628 -25.5621 -25.5621 -25.5621 -25.5621 -25.5560 -25.5560 -25.5540 -25.5540 -25.5540 -25.5540 -25.4784 -25.4784 -25.4784 -25.4784 -25.4671 -25.4671 -25.4609 -25.4609 -25.4609 -25.4609 -25.4595 -25.4595 -9.4096 -9.3944 -9.3941 -9.3941 -9.3734 -9.3605 -9.3594 -9.3594 -9.3386 -9.3386 -9.3292 -9.3292 -9.3020 -9.3020 -9.2985 -9.2691 -9.2691 -9.2581 -9.2581 -9.2578 -9.2372 -9.2191 -9.1946 -9.1946 -9.1498 -9.1203 -9.1203 -9.1182 -9.0860 -9.0860 -9.0790 -9.0621 -9.0621 -9.0609 -9.0530 -9.0530 -9.0354 -9.0225 -9.0225 -9.0167 -9.0167 -9.0068 -8.9901 -8.9901 -8.9794 -8.9714 -8.9714 -8.9613 -8.9613 -8.9451 -8.9360 -8.9238 -8.9044 -8.9034 -8.9034 -8.8981 -8.8981 -8.8906 -8.8782 -8.8782 -8.8736 -8.8661 -8.8598 -8.8598 -8.8266 -8.8266 -8.8233 -8.8059 -8.8059 -8.8044 -8.8044 -8.7992 -6.5911 -6.5892 -6.5892 -6.5882 -6.4319 -6.4319 -6.3710 -6.3710 -6.3583 -6.3553 -6.3536 -6.3536 -6.3126 -6.3125 -6.3125 -6.3114 1.5733 1.5743 1.5767 1.5767 2.3035 2.3061 2.3061 2.3120 2.3300 2.3300 2.3793 2.3793 2.4291 2.4291 2.5377 2.5386 2.5554 2.5554 2.5573 2.5771 2.5771 2.5824 2.6723 2.6723 2.6749 2.6762 2.7074 2.7074 2.7448 2.7448 2.8436 2.8436 2.8451 2.8523 2.8837 2.8837 3.2141 3.2141 3.2511 3.2580 3.2588 3.2588 3.3003 3.3017 3.3113 3.3113 3.3679 3.3679 5.5389 5.5389 5.5735 5.5735 5.5910 5.5943 5.5981 5.5981 5.7021 5.7021 5.7849 5.7981 5.7981 5.8132 5.8794 5.8943 5.8943 5.9033 5.9033 5.9145 6.8505 6.8505 7.6789 7.6820 7.6866 7.6866 7.8020 7.8020 8.4339 8.4339 8.5226 8.5269 8.5269 8.5269 8.6307 8.6307 8.6325 8.6340 8.7374 8.7374 8.9507 8.9507 9.2311 9.2343 9.2343 9.2351 9.2759 9.2866 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 0.9883 0.9883 0.1618 0.0681 0.0681 0.0235 0.0002 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 k = 0.3333 0.5774 0.4305 ( 52551 PWs) bands (ev): -72.8118 -72.8118 -72.8118 -72.8118 -42.5965 -42.5965 -42.5965 -42.5965 -41.4124 -41.4124 -41.4124 -41.4124 -41.3757 -41.3757 -41.3757 -41.3757 -25.5611 -25.5611 -25.5606 -25.5606 -25.5606 -25.5606 -25.5577 -25.5577 -25.5554 -25.5554 -25.5554 -25.5554 -25.4785 -25.4785 -25.4785 -25.4785 -25.4652 -25.4652 -25.4614 -25.4614 -25.4610 -25.4610 -25.4610 -25.4610 -9.4060 -9.4043 -9.3861 -9.3861 -9.3717 -9.3705 -9.3705 -9.3469 -9.3448 -9.3448 -9.3141 -9.3141 -9.3068 -9.3039 -9.3039 -9.2758 -9.2673 -9.2673 -9.2547 -9.2547 -9.2424 -9.2274 -9.2244 -9.2244 -9.1212 -9.1103 -9.1103 -9.0873 -9.0781 -9.0781 -9.0684 -9.0638 -9.0599 -9.0599 -9.0511 -9.0489 -9.0489 -9.0233 -9.0221 -9.0221 -9.0158 -9.0158 -8.9858 -8.9858 -8.9727 -8.9716 -8.9716 -8.9622 -8.9622 -8.9604 -8.9369 -8.9250 -8.9095 -8.9095 -8.9001 -8.8936 -8.8936 -8.8824 -8.8804 -8.8804 -8.8740 -8.8520 -8.8507 -8.8507 -8.8391 -8.8391 -8.8369 -8.8146 -8.8146 -8.8134 -8.8024 -8.8024 -6.5409 -6.5394 -6.5394 -6.5392 -6.4142 -6.4142 -6.3843 -6.3843 -6.3820 -6.3814 -6.3806 -6.3806 -6.3309 -6.3291 -6.3280 -6.3280 1.5536 1.5539 1.5562 1.5562 2.3050 2.3050 2.3240 2.3240 2.3601 2.3608 2.3646 2.3646 2.4202 2.4259 2.4363 2.4363 2.4522 2.4522 2.5684 2.5691 2.5691 2.5774 2.6259 2.6259 2.6353 2.6405 2.6446 2.6446 2.8218 2.8218 2.8743 2.8743 2.9152 2.9191 2.9249 2.9249 3.2473 3.2473 3.2514 3.2528 3.2849 3.2849 3.3128 3.3145 3.3282 3.3282 3.3405 3.3405 5.5089 5.5089 5.5335 5.5335 5.5456 5.5473 5.5525 5.5525 5.7868 5.7868 5.7924 5.8069 5.8069 5.8126 5.8858 5.8858 5.9264 5.9282 5.9282 5.9468 6.9785 6.9785 7.4040 7.4040 8.1281 8.1313 8.1342 8.1342 8.5495 8.5507 8.5514 8.5514 8.7148 8.7175 8.7175 8.7179 8.7843 8.7844 8.8012 8.8012 8.9763 8.9797 8.9797 8.9820 9.1797 9.1818 9.1818 9.1841 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 0.1436 0.1436 0.1000 0.0368 0.0368 0.0245 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 the Fermi energy is 5.7625 ev ! total energy = -1283.69960242 Ry Harris-Foulkes estimate = -1283.69960243 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -734.81758580 Ry hartree contribution = 418.55189327 Ry xc contribution = -221.87691807 Ry ewald contribution = -745.55543046 Ry smearing contrib. (-TS) = -0.00156137 Ry convergence has been achieved in 14 iterations Writing output data file K6MnS4.save init_run : 17.57s CPU 13.35s WALL ( 1 calls) electrons : 605.81s CPU 459.91s WALL ( 1 calls) Called by init_run: wfcinit : 14.29s CPU 11.13s WALL ( 1 calls) potinit : 0.36s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 439.98s CPU 369.74s WALL ( 14 calls) sum_band : 146.26s CPU 77.50s WALL ( 14 calls) v_of_rho : 0.82s CPU 0.43s WALL ( 15 calls) v_h : 0.06s CPU 0.03s WALL ( 15 calls) v_xc : 0.75s CPU 0.39s WALL ( 15 calls) newd : 18.54s CPU 11.89s WALL ( 15 calls) mix_rho : 0.77s CPU 0.40s WALL ( 14 calls) Called by c_bands: init_us_2 : 3.81s CPU 2.02s WALL ( 174 calls) cegterg : 388.80s CPU 341.72s WALL ( 84 calls) Called by sum_band: sum_band:bec : 7.28s CPU 3.70s WALL ( 84 calls) addusdens : 12.10s CPU 8.21s WALL ( 14 calls) Called by *egterg: h_psi : 257.14s CPU 203.81s WALL ( 449 calls) s_psi : 36.20s CPU 36.11s WALL ( 449 calls) g_psi : 0.70s CPU 0.73s WALL ( 359 calls) cdiaghg : 39.96s CPU 40.67s WALL ( 443 calls) cegterg:over : 23.47s CPU 23.39s WALL ( 359 calls) cegterg:upda : 19.74s CPU 21.47s WALL ( 359 calls) cegterg:last : 8.73s CPU 8.77s WALL ( 84 calls) cdiaghg:chol : 2.64s CPU 2.78s WALL ( 443 calls) cdiaghg:inve : 2.08s CPU 2.05s WALL ( 443 calls) cdiaghg:para : 3.88s CPU 3.96s WALL ( 886 calls) Called by h_psi: h_psi:vloc : 186.13s CPU 132.90s WALL ( 449 calls) h_psi:vnl : 69.49s CPU 69.47s WALL ( 449 calls) add_vuspsi : 35.30s CPU 35.32s WALL ( 449 calls) General routines calbec : 73.54s CPU 54.40s WALL ( 533 calls) fft : 1.89s CPU 0.99s WALL ( 281 calls) fftw : 246.27s CPU 158.88s WALL ( 226844 calls) Parallel routines fft_scatter : 54.66s CPU 43.84s WALL ( 227125 calls) PWSCF : 10m34.58s CPU 8m18.59s WALL This run was terminated on: 19:58:17 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=