Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 k-point group (pool) 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 111 111 30 4663 4663 665 Max 112 112 31 4668 4668 667 Sum 4021 4021 1099 167967 167967 23973 bravais-lattice index = 14 lattice parameter (alat) = 13.4853 a.u. unit-cell volume = 1734.0765 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 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)= 13.485315 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 167967 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.94 Mb ( 1180, 108) NL pseudopotentials 4.29 Mb ( 590, 476) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4668) G-vector shells 0.01 Mb ( 921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.78 Mb ( 1180, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 1.57 Mb ( 476, 2, 108) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 89.98964, renormalised to 90.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 77.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 25.1 secs total energy = -597.16815580 Ry Harris-Foulkes estimate = -598.18673776 Ry estimated scf accuracy < 1.41295870 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.0 total cpu time spent up to now is 42.4 secs total energy = -594.99025712 Ry Harris-Foulkes estimate = -602.00950585 Ry estimated scf accuracy < 38.46949867 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.1 total cpu time spent up to now is 58.4 secs total energy = -597.90800930 Ry Harris-Foulkes estimate = -598.03374018 Ry estimated scf accuracy < 0.58831536 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 70.7 secs total energy = -597.96844517 Ry Harris-Foulkes estimate = -597.97919242 Ry estimated scf accuracy < 0.02828561 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 3.3 total cpu time spent up to now is 86.6 secs total energy = -597.97551058 Ry Harris-Foulkes estimate = -597.97622933 Ry estimated scf accuracy < 0.00230930 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 3.8 total cpu time spent up to now is 102.1 secs total energy = -597.97584662 Ry Harris-Foulkes estimate = -597.97588517 Ry estimated scf accuracy < 0.00010107 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.6 total cpu time spent up to now is 116.8 secs total energy = -597.97586968 Ry Harris-Foulkes estimate = -597.97587266 Ry estimated scf accuracy < 0.00000970 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 2.2 total cpu time spent up to now is 130.8 secs total energy = -597.97587079 Ry Harris-Foulkes estimate = -597.97587399 Ry estimated scf accuracy < 0.00001086 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 142.3 secs total energy = -597.97587233 Ry Harris-Foulkes estimate = -597.97587235 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 3.2 total cpu time spent up to now is 158.0 secs total energy = -597.97587236 Ry Harris-Foulkes estimate = -597.97587237 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 2.0 total cpu time spent up to now is 171.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20875 PWs) bands (ev): -70.8399 -70.8399 -70.8339 -70.8339 -40.6306 -40.6306 -40.6305 -40.6305 -39.4298 -39.4298 -39.4298 -39.4298 -39.4298 -39.4298 -39.4297 -39.4297 -7.4228 -7.4228 -5.9704 -5.9704 -5.6185 -5.6185 -5.6159 -5.6159 -5.6158 -5.6158 -5.2215 -5.2215 -5.2189 -5.2189 -5.2188 -5.2188 0.4465 0.4465 0.4495 0.4495 0.4495 0.4495 0.5577 0.5577 1.2063 1.2063 1.4987 1.4987 1.4987 1.4987 3.5794 3.5794 3.5794 3.5794 3.6040 3.6040 4.2818 4.2818 4.3202 4.3202 4.3202 4.3202 4.4800 4.4800 4.5037 4.5037 4.5038 4.5038 5.0823 5.0823 5.0823 5.0823 5.2447 5.2447 5.3009 5.3009 5.3010 5.3010 5.7172 5.7172 5.7630 5.7630 5.7630 5.7630 7.2737 7.2737 7.2737 7.2737 7.3870 7.3870 7.3870 7.3870 7.4991 7.4991 7.4991 7.4991 7.5042 7.5042 8.5633 8.5633 8.5633 8.5633 8.5781 8.5781 9.7543 9.7543 9.8282 9.8282 9.8282 9.8282 9.8341 9.8341 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 0.0000 0.0000 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 0.3062 ( 20944 PWs) bands (ev): -70.8395 -70.8395 -70.8378 -70.8378 -40.6306 -40.6306 -40.6305 -40.6305 -39.4299 -39.4299 -39.4299 -39.4299 -39.4297 -39.4297 -39.4297 -39.4297 -7.2756 -7.2756 -6.1625 -6.1625 -5.7251 -5.7251 -5.5737 -5.5737 -5.5719 -5.5719 -5.2877 -5.2877 -5.2860 -5.2860 -5.1967 -5.1967 0.6013 0.6013 0.6028 0.6028 0.7461 0.7461 0.9852 0.9852 1.3707 1.3707 1.7476 1.7476 1.7479 1.7479 3.1785 3.1785 3.4762 3.4762 3.4938 3.4938 3.9235 3.9235 3.9426 3.9426 4.1674 4.1674 4.4096 4.4096 4.4496 4.4496 4.4661 4.4661 4.7124 4.7124 4.7529 4.7529 4.7547 4.7547 5.2662 5.2662 5.3011 5.3011 5.4960 5.4960 5.5374 5.5374 5.5724 5.5724 7.2732 7.2732 7.2768 7.2768 7.4019 7.4019 7.4531 7.4531 7.4647 7.4647 7.8168 7.8168 7.8221 7.8221 7.9292 7.9292 8.4608 8.4608 8.4746 8.4746 9.9654 9.9654 10.0439 10.0439 10.0475 10.0475 10.4524 10.4524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 21020 PWs) bands (ev): -70.8405 -70.8405 -70.8405 -70.8405 -40.6307 -40.6307 -40.6306 -40.6306 -39.4300 -39.4300 -39.4299 -39.4299 -39.4299 -39.4299 -39.4298 -39.4298 -7.0225 -7.0225 -6.5082 -6.5082 -5.7466 -5.7466 -5.4864 -5.4864 -5.4843 -5.4843 -5.3979 -5.3979 -5.3964 -5.3964 -5.2060 -5.2060 0.7947 0.7947 0.7955 0.7955 1.1665 1.1665 1.3033 1.3033 2.0361 2.0361 2.0388 2.0388 2.1795 2.1795 2.2331 2.2331 3.4162 3.4162 3.4241 3.4241 3.5217 3.5217 3.5247 3.5247 3.5869 3.5869 4.3212 4.3212 4.3322 4.3322 4.3628 4.3628 4.4065 4.4065 4.4117 4.4117 4.5500 4.5500 5.2514 5.2514 5.2871 5.2871 5.3599 5.3599 5.4545 5.4545 5.4919 5.4919 7.2717 7.2717 7.2895 7.2895 7.3653 7.3653 7.4518 7.4518 7.5104 7.5104 7.5295 7.5295 8.0235 8.0235 8.0239 8.0239 8.3392 8.3392 8.3548 8.3548 10.1971 10.1971 10.3115 10.3115 10.3128 10.3128 10.6348 10.6348 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 20944 PWs) bands (ev): -70.8395 -70.8395 -70.8378 -70.8378 -40.6306 -40.6306 -40.6305 -40.6305 -39.4299 -39.4299 -39.4299 -39.4299 -39.4297 -39.4297 -39.4297 -39.4297 -7.2756 -7.2756 -6.1626 -6.1626 -5.7250 -5.7250 -5.5737 -5.5737 -5.5719 -5.5719 -5.2878 -5.2878 -5.2860 -5.2860 -5.1966 -5.1966 0.6013 0.6013 0.6028 0.6028 0.7461 0.7461 0.9852 0.9852 1.3707 1.3707 1.7476 1.7476 1.7479 1.7479 3.1785 3.1785 3.4762 3.4762 3.4938 3.4938 3.9235 3.9235 3.9426 3.9426 4.1675 4.1675 4.4096 4.4096 4.4495 4.4495 4.4660 4.4660 4.7125 4.7125 4.7529 4.7529 4.7547 4.7547 5.2662 5.2662 5.3011 5.3011 5.4960 5.4960 5.5375 5.5375 5.5724 5.5724 7.2732 7.2732 7.2768 7.2768 7.4019 7.4019 7.4531 7.4531 7.4647 7.4647 7.8168 7.8168 7.8221 7.8221 7.9292 7.9292 8.4608 8.4608 8.4746 8.4746 9.9654 9.9654 10.0439 10.0439 10.0476 10.0476 10.4524 10.4524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 20963 PWs) bands (ev): -70.8394 -70.8394 -70.8389 -70.8389 -40.6307 -40.6307 -40.6305 -40.6305 -39.4299 -39.4299 -39.4299 -39.4299 -39.4297 -39.4297 -39.4297 -39.4297 -7.2231 -7.2231 -6.1721 -6.1721 -5.6774 -5.6774 -5.6760 -5.6760 -5.6405 -5.6405 -5.4037 -5.4037 -5.1729 -5.1729 -5.1713 -5.1713 0.7386 0.7386 0.7387 0.7387 0.8608 0.8608 0.9336 0.9336 1.4406 1.4406 1.7661 1.7661 1.9659 1.9659 3.0911 3.0911 3.4313 3.4313 3.4454 3.4454 3.6085 3.6085 4.1817 4.1817 4.1953 4.1953 4.2215 4.2215 4.3489 4.3489 4.3982 4.3982 4.4092 4.4092 4.6239 4.6239 5.1100 5.1100 5.1336 5.1336 5.1711 5.1711 5.3072 5.3072 5.3390 5.3390 5.5744 5.5744 7.1182 7.1182 7.3000 7.3000 7.4809 7.4809 7.4865 7.4865 7.6677 7.6677 7.8340 7.8340 7.8482 7.8482 8.0274 8.0274 8.2694 8.2694 8.2849 8.2849 10.0531 10.0531 10.3042 10.3042 10.3052 10.3052 10.5458 10.5458 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 0.2437 0.2437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 20950 PWs) bands (ev): -70.8392 -70.8392 -70.8387 -70.8387 -40.6306 -40.6306 -40.6306 -40.6306 -39.4299 -39.4299 -39.4299 -39.4299 -39.4298 -39.4298 -39.4297 -39.4297 -6.9466 -6.9466 -6.4801 -6.4801 -5.8937 -5.8937 -5.6481 -5.6481 -5.5386 -5.5386 -5.3762 -5.3762 -5.2232 -5.2232 -5.1957 -5.1957 0.8864 0.8864 0.9347 0.9347 1.3155 1.3155 1.4698 1.4698 1.8653 1.8653 2.1691 2.1691 2.3554 2.3554 2.5368 2.5368 3.0085 3.0085 3.0476 3.0476 3.3738 3.3738 3.5183 3.5183 3.6954 3.6954 4.1988 4.1988 4.2925 4.2925 4.3306 4.3306 4.3934 4.3934 4.4831 4.4831 4.6314 4.6314 4.9970 4.9970 5.1700 5.1700 5.1845 5.1845 5.3081 5.3081 5.4073 5.4073 7.1452 7.1452 7.2346 7.2346 7.4852 7.4852 7.5609 7.5609 7.6240 7.6240 7.6511 7.6511 7.9007 7.9007 7.9823 7.9823 8.1141 8.1141 8.2933 8.2933 10.4525 10.4525 10.6923 10.6923 10.7300 10.7300 10.9903 10.9903 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 0.9988 0.9988 0.8886 0.8886 0.5218 0.5218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 20925 PWs) bands (ev): -70.8384 -70.8384 -70.8382 -70.8382 -40.6306 -40.6306 -40.6305 -40.6305 -39.4299 -39.4299 -39.4298 -39.4298 -39.4297 -39.4297 -39.4297 -39.4297 -7.0585 -7.0585 -6.3675 -6.3675 -5.9211 -5.9211 -5.5501 -5.5501 -5.4915 -5.4915 -5.3905 -5.3905 -5.2677 -5.2677 -5.1999 -5.1999 0.7626 0.7626 0.8074 0.8074 1.2919 1.2919 1.3153 1.3153 1.6409 1.6409 2.0946 2.0946 2.1115 2.1115 2.6917 2.6917 3.0864 3.0864 3.4065 3.4065 3.4671 3.4671 3.6223 3.6223 3.7364 3.7364 4.2832 4.2832 4.3142 4.3142 4.4186 4.4186 4.4571 4.4571 4.5988 4.5988 4.8413 4.8413 4.9535 4.9535 5.1514 5.1514 5.2659 5.2659 5.3043 5.3043 5.4835 5.4835 7.2370 7.2370 7.3081 7.3081 7.3455 7.3455 7.4566 7.4566 7.6355 7.6355 7.7441 7.7441 7.9077 7.9077 7.9656 7.9656 7.9922 7.9922 8.4843 8.4843 10.2002 10.2002 10.4187 10.4187 10.7585 10.7585 10.8582 10.8582 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 0.7751 0.7751 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 21020 PWs) bands (ev): -70.8405 -70.8405 -70.8405 -70.8405 -40.6307 -40.6307 -40.6306 -40.6306 -39.4300 -39.4300 -39.4299 -39.4299 -39.4299 -39.4299 -39.4297 -39.4297 -7.0225 -7.0225 -6.5083 -6.5083 -5.7464 -5.7464 -5.4864 -5.4864 -5.4844 -5.4844 -5.3979 -5.3979 -5.3964 -5.3964 -5.2059 -5.2059 0.7947 0.7947 0.7955 0.7955 1.1665 1.1665 1.3033 1.3033 2.0362 2.0362 2.0388 2.0388 2.1795 2.1795 2.2331 2.2331 3.4162 3.4162 3.4241 3.4241 3.5217 3.5217 3.5247 3.5247 3.5870 3.5870 4.3211 4.3211 4.3322 4.3322 4.3628 4.3628 4.4065 4.4065 4.4117 4.4117 4.5500 4.5500 5.2514 5.2514 5.2871 5.2871 5.3599 5.3599 5.4546 5.4546 5.4919 5.4919 7.2717 7.2717 7.2895 7.2895 7.3653 7.3653 7.4518 7.4518 7.5104 7.5104 7.5295 7.5295 8.0234 8.0234 8.0239 8.0239 8.3392 8.3392 8.3548 8.3548 10.1971 10.1971 10.3115 10.3115 10.3129 10.3129 10.6348 10.6348 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 20950 PWs) bands (ev): -70.8392 -70.8392 -70.8387 -70.8387 -40.6306 -40.6306 -40.6306 -40.6306 -39.4299 -39.4299 -39.4299 -39.4299 -39.4298 -39.4298 -39.4297 -39.4297 -6.9466 -6.9466 -6.4801 -6.4801 -5.8937 -5.8937 -5.6481 -5.6481 -5.5386 -5.5386 -5.3763 -5.3763 -5.2232 -5.2232 -5.1956 -5.1956 0.8864 0.8864 0.9348 0.9348 1.3154 1.3154 1.4698 1.4698 1.8653 1.8653 2.1691 2.1691 2.3554 2.3554 2.5368 2.5368 3.0085 3.0085 3.0476 3.0476 3.3738 3.3738 3.5183 3.5183 3.6954 3.6954 4.1988 4.1988 4.2925 4.2925 4.3306 4.3306 4.3934 4.3934 4.4831 4.4831 4.6314 4.6314 4.9970 4.9970 5.1700 5.1700 5.1845 5.1845 5.3081 5.3081 5.4073 5.4073 7.1452 7.1452 7.2346 7.2346 7.4852 7.4852 7.5609 7.5609 7.6240 7.6240 7.6511 7.6511 7.9007 7.9007 7.9823 7.9823 8.1141 8.1141 8.2933 8.2933 10.4525 10.4525 10.6923 10.6923 10.7300 10.7300 10.9902 10.9902 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 0.9988 0.9988 0.8886 0.8886 0.5218 0.5218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 21004 PWs) bands (ev): -70.8402 -70.8402 -70.8402 -70.8402 -40.6306 -40.6306 -40.6306 -40.6306 -39.4299 -39.4299 -39.4299 -39.4299 -39.4298 -39.4298 -39.4298 -39.4298 -6.7076 -6.7076 -6.7076 -6.7076 -5.7276 -5.7276 -5.7276 -5.7276 -5.6117 -5.6117 -5.6117 -5.6117 -5.1327 -5.1327 -5.1326 -5.1326 1.1051 1.1051 1.1051 1.1051 1.4922 1.4922 1.4923 1.4923 2.0354 2.0354 2.0354 2.0354 2.5301 2.5301 2.5302 2.5302 3.1280 3.1280 3.1280 3.1280 3.1882 3.1882 3.1883 3.1883 3.7495 3.7495 3.7495 3.7495 4.1864 4.1864 4.1864 4.1864 4.3427 4.3427 4.3428 4.3428 4.6074 4.6074 4.6074 4.6074 5.3191 5.3191 5.3192 5.3192 5.3210 5.3210 5.3211 5.3211 7.1359 7.1359 7.1359 7.1359 7.5767 7.5767 7.5767 7.5767 7.7610 7.7610 7.7610 7.7610 7.8541 7.8541 7.8541 7.8541 8.1628 8.1628 8.1628 8.1628 10.8485 10.8485 10.8486 10.8486 10.9476 10.9476 10.9476 10.9476 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 0.9961 0.9961 0.9961 0.9961 0.0003 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 k = 0.2500-0.7217 0.1021 ( 20950 PWs) bands (ev): -70.8392 -70.8392 -70.8387 -70.8387 -40.6306 -40.6306 -40.6306 -40.6306 -39.4299 -39.4299 -39.4299 -39.4299 -39.4298 -39.4298 -39.4297 -39.4297 -6.9466 -6.9466 -6.4801 -6.4801 -5.8937 -5.8937 -5.6482 -5.6482 -5.5386 -5.5386 -5.3762 -5.3762 -5.2233 -5.2233 -5.1956 -5.1956 0.8864 0.8864 0.9348 0.9348 1.3154 1.3154 1.4698 1.4698 1.8653 1.8653 2.1691 2.1691 2.3554 2.3554 2.5368 2.5368 3.0085 3.0085 3.0476 3.0476 3.3738 3.3738 3.5183 3.5183 3.6954 3.6954 4.1988 4.1988 4.2925 4.2925 4.3305 4.3305 4.3934 4.3934 4.4831 4.4831 4.6314 4.6314 4.9970 4.9970 5.1699 5.1699 5.1845 5.1845 5.3081 5.3081 5.4074 5.4074 7.1452 7.1452 7.2346 7.2346 7.4852 7.4852 7.5609 7.5609 7.6240 7.6240 7.6511 7.6511 7.9007 7.9007 7.9823 7.9823 8.1141 8.1141 8.2933 8.2933 10.4525 10.4525 10.6923 10.6923 10.7300 10.7300 10.9902 10.9902 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 0.9988 0.9988 0.8886 0.8886 0.5219 0.5219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 20925 PWs) bands (ev): -70.8384 -70.8384 -70.8382 -70.8382 -40.6306 -40.6306 -40.6305 -40.6305 -39.4299 -39.4299 -39.4299 -39.4299 -39.4298 -39.4298 -39.4297 -39.4297 -7.0585 -7.0585 -6.3675 -6.3675 -5.9211 -5.9211 -5.5501 -5.5501 -5.4915 -5.4915 -5.3905 -5.3905 -5.2677 -5.2677 -5.1999 -5.1999 0.7627 0.7627 0.8074 0.8074 1.2919 1.2919 1.3152 1.3152 1.6409 1.6409 2.0947 2.0947 2.1115 2.1115 2.6917 2.6917 3.0864 3.0864 3.4065 3.4065 3.4671 3.4671 3.6223 3.6223 3.7364 3.7364 4.2831 4.2831 4.3143 4.3143 4.4186 4.4186 4.4571 4.4571 4.5988 4.5988 4.8413 4.8413 4.9535 4.9535 5.1514 5.1514 5.2659 5.2659 5.3043 5.3043 5.4835 5.4835 7.2370 7.2370 7.3081 7.3081 7.3455 7.3455 7.4566 7.4566 7.6355 7.6355 7.7441 7.7441 7.9077 7.9077 7.9656 7.9656 7.9922 7.9922 8.4843 8.4843 10.2002 10.2002 10.4187 10.4187 10.7585 10.7585 10.8582 10.8582 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 0.7751 0.7751 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 20936 PWs) bands (ev): -70.8386 -70.8386 -70.8386 -70.8386 -40.6306 -40.6306 -40.6306 -40.6306 -39.4299 -39.4299 -39.4298 -39.4298 -39.4298 -39.4298 -39.4297 -39.4297 -6.6944 -6.6944 -6.6935 -6.6935 -5.8877 -5.8877 -5.8873 -5.8873 -5.3503 -5.3503 -5.3500 -5.3500 -5.2468 -5.2468 -5.2452 -5.2452 1.0005 1.0005 1.0005 1.0005 1.5657 1.5657 1.5710 1.5710 2.2201 2.2201 2.2229 2.2229 2.6210 2.6210 2.6291 2.6291 2.8146 2.8146 2.8179 2.8179 2.9408 2.9408 2.9551 2.9551 3.9529 3.9529 3.9666 3.9666 4.3770 4.3770 4.3956 4.3956 4.4631 4.4631 4.4653 4.4653 4.6088 4.6088 4.6172 4.6172 5.1932 5.1932 5.2114 5.2114 5.2117 5.2117 5.2293 5.2293 7.1187 7.1187 7.1743 7.1743 7.5631 7.5631 7.5749 7.5749 7.6932 7.6932 7.7004 7.7004 7.8175 7.8175 7.8341 7.8341 8.1494 8.1494 8.1874 8.1874 10.7952 10.7952 10.8010 10.8010 11.1745 11.1745 11.1883 11.1883 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 0.9986 0.9986 0.9966 0.9966 0.0470 0.0470 0.0283 0.0283 0.0000 0.0000 0.0000 0.0000 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 7.6523 ev ! total energy = -597.97587236 Ry Harris-Foulkes estimate = -597.97587237 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -333.77713453 Ry hartree contribution = 202.38393242 Ry xc contribution = -96.81811852 Ry ewald contribution = -369.76338444 Ry smearing contrib. (-TS) = -0.00116729 Ry convergence has been achieved in 11 iterations Writing output data file MnxAlS2x2.save init_run : 5.33s CPU 5.57s WALL ( 1 calls) electrons : 158.64s CPU 163.64s WALL ( 1 calls) Called by init_run: wfcinit : 4.84s CPU 4.97s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 134.54s CPU 137.79s WALL ( 11 calls) sum_band : 21.54s CPU 22.26s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.14s WALL ( 12 calls) newd : 2.47s CPU 3.50s WALL ( 12 calls) mix_rho : 0.12s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.87s CPU 0.90s WALL ( 299 calls) cegterg : 122.72s CPU 125.80s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.02s WALL ( 143 calls) addusdens : 1.25s CPU 1.91s WALL ( 11 calls) Called by *egterg: h_psi : 94.56s CPU 95.12s WALL ( 546 calls) s_psi : 8.46s CPU 8.46s WALL ( 546 calls) g_psi : 0.22s CPU 0.20s WALL ( 390 calls) cdiaghg : 9.41s CPU 9.57s WALL ( 533 calls) cegterg:over : 5.03s CPU 5.00s WALL ( 390 calls) cegterg:upda : 4.68s CPU 4.71s WALL ( 390 calls) cegterg:last : 1.70s CPU 1.72s WALL ( 143 calls) cdiaghg:chol : 0.51s CPU 0.59s WALL ( 533 calls) cdiaghg:inve : 0.49s CPU 0.42s WALL ( 533 calls) cdiaghg:para : 0.74s CPU 0.78s WALL ( 1066 calls) Called by h_psi: h_psi:vloc : 75.95s CPU 76.43s WALL ( 546 calls) h_psi:vnl : 18.07s CPU 18.14s WALL ( 546 calls) add_vuspsi : 9.38s CPU 9.43s WALL ( 546 calls) General routines calbec : 11.76s CPU 11.78s WALL ( 689 calls) fft : 0.51s CPU 0.52s WALL ( 224 calls) fftw : 84.28s CPU 84.93s WALL ( 201040 calls) Parallel routines fft_scatter : 21.25s CPU 21.53s WALL ( 201264 calls) PWSCF : 2m49.61s CPU 2m57.47s WALL This run was terminated on: 19:17:58 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=