Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:13 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 14 2261 2261 320 Max 55 55 15 2266 2266 325 Sum 3931 3931 1069 162921 162921 23289 bravais-lattice index = 14 lattice parameter (alat) = 13.3597 a.u. unit-cell volume = 1686.0712 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 13.359708 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 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 =( 0.0000000 ) ( -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 =( -0.2500000 ) ( 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: 162921 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 574, 144) NL pseudopotentials 2.08 Mb ( 287, 476) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2262) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 574, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.09 Mb ( 476, 2, 144) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 119.99300, renormalised to 120.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 73.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.9 secs total energy = -947.84294464 Ry Harris-Foulkes estimate = -978.29376632 Ry estimated scf accuracy < 34.95667668 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 49.9 secs total energy = -969.20313509 Ry Harris-Foulkes estimate = -1082.73101435 Ry estimated scf accuracy < 406.87553817 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 69.4 secs total energy = -980.73182173 Ry Harris-Foulkes estimate = -985.81157245 Ry estimated scf accuracy < 100.69093885 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 total cpu time spent up to now is 81.5 secs total energy = -965.49429640 Ry Harris-Foulkes estimate = -980.81851430 Ry estimated scf accuracy < 88.50058850 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 98.7 secs total energy = -978.88445715 Ry Harris-Foulkes estimate = -980.93329071 Ry estimated scf accuracy < 41.58779201 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 110.4 secs total energy = -973.03987120 Ry Harris-Foulkes estimate = -979.07161877 Ry estimated scf accuracy < 37.35110841 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 122.2 secs total energy = -976.21396904 Ry Harris-Foulkes estimate = -975.98520404 Ry estimated scf accuracy < 41.90257102 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 133.9 secs total energy = -975.69360420 Ry Harris-Foulkes estimate = -976.26927485 Ry estimated scf accuracy < 46.74595975 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 145.5 secs total energy = -974.38793877 Ry Harris-Foulkes estimate = -975.74480937 Ry estimated scf accuracy < 34.80702495 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 157.6 secs total energy = -975.49854338 Ry Harris-Foulkes estimate = -975.44875041 Ry estimated scf accuracy < 6.04403286 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 169.2 secs total energy = -975.72784652 Ry Harris-Foulkes estimate = -975.51614914 Ry estimated scf accuracy < 7.98352812 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 180.9 secs total energy = -976.23489896 Ry Harris-Foulkes estimate = -975.76702905 Ry estimated scf accuracy < 13.39790840 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 192.5 secs total energy = -976.18631453 Ry Harris-Foulkes estimate = -976.29847045 Ry estimated scf accuracy < 19.80502035 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 204.2 secs total energy = -976.27193822 Ry Harris-Foulkes estimate = -976.19363574 Ry estimated scf accuracy < 18.83497915 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 215.8 secs total energy = -976.60404343 Ry Harris-Foulkes estimate = -976.27397502 Ry estimated scf accuracy < 19.49966855 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 227.5 secs total energy = -976.20819654 Ry Harris-Foulkes estimate = -976.61693726 Ry estimated scf accuracy < 21.00926180 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 239.1 secs total energy = -975.76686553 Ry Harris-Foulkes estimate = -976.21817598 Ry estimated scf accuracy < 18.56890249 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 250.8 secs total energy = -972.73849735 Ry Harris-Foulkes estimate = -975.79274753 Ry estimated scf accuracy < 13.86867239 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 5.8 total cpu time spent up to now is 267.0 secs total energy = -975.03090533 Ry Harris-Foulkes estimate = -980.49849117 Ry estimated scf accuracy < 76.91185776 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 2.7 total cpu time spent up to now is 280.1 secs total energy = -974.81430489 Ry Harris-Foulkes estimate = -975.52867275 Ry estimated scf accuracy < 33.28613437 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.5 total cpu time spent up to now is 292.0 secs total energy = -975.22355842 Ry Harris-Foulkes estimate = -975.18326792 Ry estimated scf accuracy < 0.99676824 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 4.5 total cpu time spent up to now is 306.6 secs total energy = -975.27204282 Ry Harris-Foulkes estimate = -975.32970045 Ry estimated scf accuracy < 0.88557536 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 1.9 total cpu time spent up to now is 318.9 secs total energy = -975.35389379 Ry Harris-Foulkes estimate = -975.34532738 Ry estimated scf accuracy < 1.10381194 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 330.7 secs total energy = -975.37221319 Ry Harris-Foulkes estimate = -975.35820579 Ry estimated scf accuracy < 1.55316389 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 342.6 secs total energy = -975.31656902 Ry Harris-Foulkes estimate = -975.37723720 Ry estimated scf accuracy < 2.26621770 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 354.4 secs total energy = -975.33613093 Ry Harris-Foulkes estimate = -975.33726694 Ry estimated scf accuracy < 0.37595531 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 366.2 secs total energy = -975.31264857 Ry Harris-Foulkes estimate = -975.33775405 Ry estimated scf accuracy < 0.19490359 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 378.7 secs total energy = -975.12825517 Ry Harris-Foulkes estimate = -975.38759866 Ry estimated scf accuracy < 4.45742291 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 5.0 total cpu time spent up to now is 394.1 secs total energy = -975.32564434 Ry Harris-Foulkes estimate = -975.42149568 Ry estimated scf accuracy < 3.91378204 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.3 total cpu time spent up to now is 406.1 secs total energy = -975.33728486 Ry Harris-Foulkes estimate = -975.34599274 Ry estimated scf accuracy < 1.41011525 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 417.9 secs total energy = -975.34411882 Ry Harris-Foulkes estimate = -975.33976792 Ry estimated scf accuracy < 1.02564481 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 429.7 secs total energy = -975.34615864 Ry Harris-Foulkes estimate = -975.34545984 Ry estimated scf accuracy < 1.34628982 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 441.5 secs total energy = -975.31055718 Ry Harris-Foulkes estimate = -975.34650496 Ry estimated scf accuracy < 1.34923515 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 453.5 secs total energy = -975.31892997 Ry Harris-Foulkes estimate = -975.32461378 Ry estimated scf accuracy < 0.13721050 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 465.7 secs total energy = -975.32053474 Ry Harris-Foulkes estimate = -975.32331448 Ry estimated scf accuracy < 0.06857971 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 1.2 total cpu time spent up to now is 477.6 secs total energy = -975.32244249 Ry Harris-Foulkes estimate = -975.32265248 Ry estimated scf accuracy < 0.00590579 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-06, avg # of iterations = 8.1 total cpu time spent up to now is 495.5 secs total energy = -975.32331121 Ry Harris-Foulkes estimate = -975.32364415 Ry estimated scf accuracy < 0.00964392 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-06, avg # of iterations = 1.1 total cpu time spent up to now is 507.3 secs total energy = -975.32348309 Ry Harris-Foulkes estimate = -975.32348953 Ry estimated scf accuracy < 0.00006763 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 5.8 total cpu time spent up to now is 524.8 secs total energy = -975.32350177 Ry Harris-Foulkes estimate = -975.32350525 Ry estimated scf accuracy < 0.00004897 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.2 total cpu time spent up to now is 536.4 secs total energy = -975.32350084 Ry Harris-Foulkes estimate = -975.32350430 Ry estimated scf accuracy < 0.00010382 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 548.0 secs total energy = -975.32350249 Ry Harris-Foulkes estimate = -975.32350270 Ry estimated scf accuracy < 0.00000159 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.33E-09, avg # of iterations = 5.5 total cpu time spent up to now is 563.0 secs total energy = -975.32350269 Ry Harris-Foulkes estimate = -975.32350273 Ry estimated scf accuracy < 0.00000075 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 1.4 total cpu time spent up to now is 574.8 secs total energy = -975.32350271 Ry Harris-Foulkes estimate = -975.32350272 Ry estimated scf accuracy < 0.00000003 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 5.6 total cpu time spent up to now is 593.4 secs total energy = -975.32350273 Ry Harris-Foulkes estimate = -975.32350273 Ry estimated scf accuracy < 0.00000002 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 605.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20275 PWs) bands (ev): -62.9721 -62.9721 -62.9604 -62.9604 -62.9604 -62.9604 -62.9604 -62.9604 -35.0283 -35.0283 -35.0267 -35.0267 -35.0267 -35.0267 -35.0186 -35.0186 -34.0821 -34.0821 -34.0766 -34.0766 -34.0649 -34.0649 -34.0649 -34.0649 -34.0204 -34.0204 -34.0204 -34.0204 -34.0128 -34.0128 -34.0128 -34.0128 -5.8305 -5.8305 -4.4691 -4.4691 -4.2432 -4.2432 -4.2410 -4.2410 -4.2410 -4.2410 -4.1545 -4.1545 -4.1519 -4.1519 -4.1519 -4.1519 1.9532 1.9532 2.6637 2.6637 2.6649 2.6649 2.6649 2.6649 2.8403 2.8403 3.4977 3.4977 3.4977 3.4977 4.8399 4.8399 4.8399 4.8399 4.8773 4.8773 4.8964 4.8964 4.8964 4.8964 5.2317 5.2317 5.2317 5.2317 5.2618 5.2618 5.3541 5.3541 5.3752 5.3752 5.3752 5.3752 6.2033 6.2033 6.2552 6.2552 6.2552 6.2552 6.7936 6.7936 6.8327 6.8327 6.8327 6.8327 7.3063 7.3063 7.3063 7.3063 7.6910 7.6910 7.9845 7.9845 7.9845 7.9845 8.0508 8.0508 8.0877 8.0877 8.0877 8.0877 8.2266 8.2266 8.2266 8.2266 8.5069 8.5069 8.5069 8.5069 8.5291 8.5291 8.6956 8.6956 8.6956 8.6956 8.7017 8.7017 8.8054 8.8054 8.8300 8.8300 8.8300 8.8300 9.5026 9.5026 9.5026 9.5026 9.5132 9.5132 10.9344 10.9358 10.9364 10.9364 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 0.9594 0.9594 0.9594 0.9594 0.8221 0.8221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20338 PWs) bands (ev): -62.9671 -62.9671 -62.9639 -62.9639 -62.9634 -62.9634 -62.9634 -62.9634 -35.0284 -35.0284 -35.0272 -35.0272 -35.0265 -35.0265 -35.0189 -35.0189 -34.0813 -34.0813 -34.0763 -34.0763 -34.0669 -34.0669 -34.0648 -34.0648 -34.0203 -34.0203 -34.0193 -34.0193 -34.0144 -34.0144 -34.0134 -34.0134 -5.6760 -5.6760 -4.6368 -4.6368 -4.3355 -4.3355 -4.2547 -4.2547 -4.2517 -4.2517 -4.1599 -4.1599 -4.1494 -4.1494 -4.1494 -4.1494 2.2490 2.2490 2.8733 2.8733 2.8740 2.8740 2.9261 2.9261 3.1254 3.1254 3.6031 3.6031 3.6045 3.6045 4.6332 4.6332 4.6334 4.6334 4.6961 4.6961 4.8897 4.8897 4.9278 4.9278 4.9371 4.9371 5.1749 5.1749 5.1767 5.1767 5.2619 5.2619 5.2818 5.2818 5.2927 5.2927 5.8457 5.8457 5.8790 5.8790 6.1009 6.1009 6.4194 6.4194 6.6648 6.6648 6.6907 6.6907 7.6537 7.6537 7.6586 7.6586 7.7353 7.7353 8.0325 8.0325 8.0419 8.0419 8.0595 8.0595 8.1308 8.1308 8.1344 8.1344 8.2203 8.2203 8.2571 8.2571 8.4995 8.4995 8.5958 8.5958 8.6266 8.6266 8.6889 8.6889 8.7674 8.7674 8.7677 8.7677 8.7832 8.7832 8.8107 8.8107 8.8489 8.8489 9.4084 9.4084 9.4338 9.4338 9.4418 9.4418 10.6900 10.6900 10.6944 10.6944 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 0.9760 0.9760 0.0333 0.0333 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20402 PWs) bands (ev): -62.9678 -62.9678 -62.9656 -62.9656 -62.9646 -62.9646 -62.9646 -62.9646 -35.0284 -35.0284 -35.0273 -35.0273 -35.0254 -35.0254 -35.0205 -35.0205 -34.0806 -34.0806 -34.0724 -34.0724 -34.0721 -34.0721 -34.0648 -34.0648 -34.0207 -34.0207 -34.0172 -34.0172 -34.0170 -34.0170 -34.0136 -34.0136 -5.3907 -5.3907 -5.0009 -5.0009 -4.3088 -4.3088 -4.2658 -4.2658 -4.2614 -4.2614 -4.2160 -4.2160 -4.1478 -4.1478 -4.1467 -4.1467 2.7039 2.7039 2.9957 2.9957 3.1824 3.1824 3.1838 3.1838 3.6902 3.6902 3.7250 3.7250 3.7336 3.7336 4.3076 4.3076 4.3149 4.3149 4.3866 4.3866 4.8922 4.8922 4.9064 4.9064 4.9210 4.9210 5.0073 5.0073 5.0936 5.0936 5.1085 5.1085 5.1445 5.1445 5.1480 5.1480 5.1810 5.1810 5.7099 5.7099 5.7376 5.7376 6.5682 6.5682 6.5841 6.5841 6.5940 6.5940 7.5856 7.5856 7.8851 7.8851 7.9028 7.9028 7.9732 7.9732 7.9877 7.9877 8.0889 8.0889 8.1598 8.1598 8.1777 8.1777 8.3264 8.3264 8.3760 8.3760 8.6494 8.6494 8.6782 8.6782 8.6848 8.6848 8.7151 8.7151 8.7576 8.7576 8.7666 8.7666 8.8078 8.8078 9.0989 9.0989 9.1125 9.1125 9.1280 9.1280 9.1287 9.1287 9.3169 9.3169 10.4343 10.4343 10.5877 10.5881 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 0.0007 0.0007 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 k = 0.0000 0.2887-0.1021 ( 20338 PWs) bands (ev): -62.9671 -62.9671 -62.9639 -62.9639 -62.9634 -62.9634 -62.9634 -62.9634 -35.0284 -35.0284 -35.0272 -35.0272 -35.0265 -35.0265 -35.0189 -35.0189 -34.0813 -34.0813 -34.0763 -34.0763 -34.0669 -34.0669 -34.0648 -34.0648 -34.0203 -34.0203 -34.0193 -34.0193 -34.0144 -34.0144 -34.0134 -34.0134 -5.6760 -5.6760 -4.6368 -4.6368 -4.3356 -4.3356 -4.2547 -4.2547 -4.2517 -4.2517 -4.1599 -4.1599 -4.1494 -4.1494 -4.1494 -4.1494 2.2490 2.2490 2.8733 2.8733 2.8740 2.8740 2.9261 2.9261 3.1254 3.1254 3.6031 3.6031 3.6045 3.6045 4.6333 4.6333 4.6334 4.6334 4.6961 4.6961 4.8897 4.8897 4.9278 4.9278 4.9371 4.9371 5.1749 5.1749 5.1767 5.1767 5.2619 5.2619 5.2818 5.2818 5.2927 5.2927 5.8457 5.8457 5.8790 5.8790 6.1009 6.1009 6.4194 6.4194 6.6648 6.6648 6.6907 6.6907 7.6537 7.6537 7.6586 7.6586 7.7352 7.7352 8.0325 8.0325 8.0419 8.0419 8.0595 8.0595 8.1308 8.1308 8.1344 8.1344 8.2203 8.2203 8.2571 8.2571 8.4995 8.4995 8.5958 8.5958 8.6266 8.6266 8.6889 8.6889 8.7674 8.7674 8.7677 8.7677 8.7832 8.7832 8.8107 8.8107 8.8489 8.8489 9.4084 9.4084 9.4338 9.4338 9.4418 9.4418 10.6900 10.6901 10.6944 10.6944 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 0.9760 0.9760 0.0333 0.0333 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20403 PWs) bands (ev): -62.9683 -62.9683 -62.9650 -62.9650 -62.9650 -62.9650 -62.9643 -62.9643 -35.0285 -35.0285 -35.0275 -35.0275 -35.0261 -35.0261 -35.0195 -35.0195 -34.0808 -34.0808 -34.0767 -34.0767 -34.0664 -34.0664 -34.0662 -34.0662 -34.0199 -34.0199 -34.0199 -34.0199 -34.0142 -34.0142 -34.0142 -34.0142 -5.6237 -5.6237 -4.6042 -4.6042 -4.3281 -4.3281 -4.3264 -4.3264 -4.3141 -4.3141 -4.3058 -4.3058 -4.0790 -4.0790 -4.0771 -4.0771 2.3594 2.3594 2.9079 2.9079 3.0404 3.0404 3.0420 3.0420 3.1338 3.1338 3.6221 3.6221 3.7063 3.7063 4.3634 4.3634 4.7531 4.7531 4.7648 4.7648 4.8494 4.8494 4.8633 4.8633 4.9773 4.9773 4.9811 4.9811 5.0635 5.0635 5.3279 5.3279 5.3470 5.3470 5.3526 5.3526 5.4775 5.4775 5.9606 5.9606 6.1018 6.1018 6.1162 6.1162 6.6902 6.6902 6.7039 6.7039 7.4684 7.4684 7.7982 7.7982 7.8992 7.8992 8.0113 8.0113 8.0454 8.0454 8.0659 8.0659 8.0906 8.0906 8.1171 8.1171 8.1578 8.1578 8.4093 8.4093 8.4413 8.4413 8.5199 8.5199 8.5563 8.5563 8.7077 8.7077 8.7113 8.7113 8.7169 8.7169 8.8572 8.8572 8.8875 8.8875 9.0706 9.0706 9.0835 9.0835 9.5326 9.5326 9.5390 9.5390 10.5022 10.5022 10.5327 10.5327 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 0.9997 0.9997 0.9007 0.9007 0.3851 0.3851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20382 PWs) bands (ev): -62.9666 -62.9666 -62.9653 -62.9653 -62.9649 -62.9649 -62.9643 -62.9643 -35.0282 -35.0282 -35.0275 -35.0275 -35.0246 -35.0246 -35.0211 -35.0211 -34.0795 -34.0795 -34.0743 -34.0743 -34.0701 -34.0701 -34.0656 -34.0656 -34.0201 -34.0201 -34.0181 -34.0181 -34.0162 -34.0162 -34.0140 -34.0140 -5.3288 -5.3288 -4.9047 -4.9047 -4.5550 -4.5550 -4.3370 -4.3370 -4.3347 -4.3347 -4.1517 -4.1517 -4.0948 -4.0948 -4.0756 -4.0756 2.8322 2.8322 3.1307 3.1307 3.3143 3.3143 3.3737 3.3737 3.5916 3.5916 3.8811 3.8811 3.8856 3.8856 3.9796 3.9796 4.3461 4.3461 4.4127 4.4127 4.6055 4.6055 4.8272 4.8272 4.8559 4.8559 4.9720 4.9720 4.9862 4.9862 5.0786 5.0786 5.1894 5.1894 5.2236 5.2236 5.4136 5.4136 5.5672 5.5672 6.0923 6.0923 6.1586 6.1586 6.1960 6.1960 6.6472 6.6472 7.6633 7.6633 7.8106 7.8106 7.8671 7.8671 7.9794 7.9794 8.0434 8.0434 8.0673 8.0673 8.2129 8.2129 8.2269 8.2269 8.3422 8.3422 8.3659 8.3659 8.4229 8.4229 8.4925 8.4925 8.6439 8.6439 8.7124 8.7124 8.7442 8.7442 8.7732 8.7732 8.9350 8.9350 8.9950 8.9950 9.0394 9.0394 9.2385 9.2385 9.3888 9.3888 9.4865 9.4865 10.2566 10.2566 10.3284 10.3284 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 0.9999 0.9999 0.9856 0.9856 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20361 PWs) bands (ev): -62.9677 -62.9677 -62.9650 -62.9650 -62.9642 -62.9642 -62.9626 -62.9626 -35.0282 -35.0282 -35.0273 -35.0273 -35.0252 -35.0252 -35.0205 -35.0205 -34.0801 -34.0801 -34.0747 -34.0747 -34.0694 -34.0694 -34.0651 -34.0651 -34.0204 -34.0204 -34.0182 -34.0182 -34.0158 -34.0158 -34.0136 -34.0136 -5.4466 -5.4466 -4.7941 -4.7941 -4.5761 -4.5761 -4.2707 -4.2707 -4.2530 -4.2530 -4.1880 -4.1880 -4.1395 -4.1395 -4.0716 -4.0716 2.6395 2.6395 3.0800 3.0800 3.1194 3.1194 3.3527 3.3527 3.4907 3.4907 3.7365 3.7365 3.7428 3.7428 4.1190 4.1190 4.4168 4.4168 4.5567 4.5567 4.6973 4.6973 4.8966 4.8966 4.9258 4.9258 4.9509 4.9509 5.0492 5.0492 5.1684 5.1684 5.1923 5.1923 5.1933 5.1933 5.5387 5.5387 5.8234 5.8234 5.9460 5.9460 6.2380 6.2380 6.3115 6.3115 6.5810 6.5810 7.7032 7.7032 7.8499 7.8499 7.8898 7.8898 7.9841 7.9841 7.9905 7.9905 8.0511 8.0511 8.0997 8.0997 8.2275 8.2275 8.3932 8.3932 8.4295 8.4295 8.4454 8.4454 8.4608 8.4608 8.5435 8.5435 8.7193 8.7193 8.7358 8.7358 8.9601 8.9601 8.9732 8.9732 8.9805 8.9805 9.0235 9.0235 9.0941 9.0941 9.2452 9.2452 9.5354 9.5354 10.4973 10.4973 10.5044 10.5044 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 0.9999 0.9999 0.9995 0.9995 0.9986 0.9986 0.6158 0.6158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20402 PWs) bands (ev): -62.9678 -62.9678 -62.9656 -62.9656 -62.9646 -62.9646 -62.9646 -62.9646 -35.0284 -35.0284 -35.0273 -35.0273 -35.0254 -35.0254 -35.0205 -35.0205 -34.0806 -34.0806 -34.0724 -34.0724 -34.0721 -34.0721 -34.0648 -34.0648 -34.0207 -34.0207 -34.0172 -34.0172 -34.0170 -34.0170 -34.0136 -34.0136 -5.3907 -5.3907 -5.0009 -5.0009 -4.3088 -4.3088 -4.2657 -4.2657 -4.2614 -4.2614 -4.2160 -4.2160 -4.1478 -4.1478 -4.1467 -4.1467 2.7039 2.7039 2.9957 2.9957 3.1824 3.1824 3.1838 3.1838 3.6902 3.6902 3.7250 3.7250 3.7336 3.7336 4.3076 4.3076 4.3149 4.3149 4.3866 4.3866 4.8922 4.8922 4.9064 4.9064 4.9210 4.9210 5.0073 5.0073 5.0936 5.0936 5.1085 5.1085 5.1445 5.1445 5.1480 5.1480 5.1810 5.1810 5.7099 5.7099 5.7376 5.7376 6.5682 6.5682 6.5841 6.5841 6.5940 6.5940 7.5856 7.5856 7.8851 7.8851 7.9028 7.9028 7.9732 7.9732 7.9877 7.9877 8.0889 8.0889 8.1598 8.1598 8.1777 8.1777 8.3264 8.3264 8.3760 8.3760 8.6494 8.6494 8.6782 8.6782 8.6848 8.6848 8.7151 8.7151 8.7576 8.7576 8.7666 8.7666 8.8078 8.8078 9.0989 9.0989 9.1125 9.1125 9.1280 9.1280 9.1287 9.1287 9.3169 9.3169 10.4342 10.4342 10.4822 10.4822 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 0.0007 0.0007 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 k = 0.0000-0.5774 0.5103 ( 20382 PWs) bands (ev): -62.9666 -62.9666 -62.9653 -62.9653 -62.9649 -62.9649 -62.9643 -62.9643 -35.0282 -35.0282 -35.0275 -35.0275 -35.0246 -35.0246 -35.0211 -35.0211 -34.0795 -34.0795 -34.0743 -34.0743 -34.0701 -34.0701 -34.0656 -34.0656 -34.0201 -34.0201 -34.0181 -34.0181 -34.0162 -34.0162 -34.0140 -34.0140 -5.3288 -5.3288 -4.9047 -4.9047 -4.5550 -4.5550 -4.3370 -4.3370 -4.3347 -4.3347 -4.1517 -4.1517 -4.0948 -4.0948 -4.0756 -4.0756 2.8322 2.8322 3.1307 3.1307 3.3143 3.3143 3.3737 3.3737 3.5916 3.5916 3.8811 3.8811 3.8856 3.8856 3.9796 3.9796 4.3461 4.3461 4.4127 4.4127 4.6055 4.6055 4.8272 4.8272 4.8559 4.8559 4.9720 4.9720 4.9862 4.9862 5.0786 5.0786 5.1894 5.1894 5.2236 5.2236 5.4136 5.4136 5.5672 5.5672 6.0923 6.0923 6.1586 6.1586 6.1960 6.1960 6.6472 6.6472 7.6633 7.6633 7.8106 7.8106 7.8671 7.8671 7.9794 7.9794 8.0434 8.0434 8.0673 8.0673 8.2129 8.2129 8.2269 8.2269 8.3422 8.3422 8.3659 8.3659 8.4229 8.4229 8.4925 8.4925 8.6439 8.6439 8.7124 8.7124 8.7442 8.7442 8.7732 8.7732 8.9350 8.9350 8.9950 8.9950 9.0394 9.0394 9.2385 9.2385 9.3888 9.3888 9.4865 9.4865 10.2566 10.2566 10.3284 10.3284 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 0.9999 0.9999 0.9856 0.9856 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20346 PWs) bands (ev): -62.9664 -62.9664 -62.9664 -62.9664 -62.9628 -62.9628 -62.9628 -62.9628 -35.0276 -35.0276 -35.0276 -35.0276 -35.0229 -35.0229 -35.0229 -35.0229 -34.0768 -34.0768 -34.0768 -34.0768 -34.0676 -34.0676 -34.0676 -34.0676 -34.0192 -34.0192 -34.0192 -34.0192 -34.0149 -34.0149 -34.0149 -34.0149 -5.1033 -5.1033 -5.1033 -5.1033 -4.3960 -4.3960 -4.3960 -4.3960 -4.3825 -4.3825 -4.3825 -4.3825 -4.0320 -4.0320 -4.0320 -4.0320 3.1273 3.1273 3.1273 3.1273 3.5113 3.5113 3.5113 3.5113 3.6216 3.6216 3.6216 3.6216 4.3028 4.3028 4.3028 4.3028 4.3372 4.3372 4.3372 4.3372 4.5190 4.5190 4.5190 4.5190 4.6594 4.6594 4.6594 4.6594 5.0745 5.0745 5.0745 5.0745 5.2197 5.2197 5.2197 5.2197 5.3631 5.3631 5.3631 5.3631 5.8211 5.8211 5.8211 5.8211 6.7191 6.7191 6.7191 6.7191 7.7110 7.7110 7.7110 7.7110 7.8943 7.8943 7.8943 7.8943 8.0309 8.0309 8.0309 8.0309 8.0979 8.0979 8.0979 8.0979 8.4002 8.4002 8.4002 8.4002 8.4513 8.4513 8.4513 8.4513 8.6026 8.6026 8.6026 8.6026 8.7186 8.7186 8.7186 8.7186 9.0513 9.0513 9.0513 9.0513 9.2715 9.2715 9.2715 9.2715 9.4287 9.4287 9.4287 9.4287 10.0887 10.0887 10.0887 10.0887 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 0.9993 0.9993 0.9993 0.9993 0.0204 0.0204 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20382 PWs) bands (ev): -62.9666 -62.9666 -62.9653 -62.9653 -62.9649 -62.9649 -62.9643 -62.9643 -35.0282 -35.0282 -35.0275 -35.0275 -35.0246 -35.0246 -35.0211 -35.0211 -34.0795 -34.0795 -34.0743 -34.0743 -34.0701 -34.0701 -34.0656 -34.0656 -34.0201 -34.0201 -34.0181 -34.0181 -34.0162 -34.0162 -34.0140 -34.0140 -5.3288 -5.3288 -4.9047 -4.9047 -4.5550 -4.5550 -4.3370 -4.3370 -4.3347 -4.3347 -4.1517 -4.1517 -4.0948 -4.0948 -4.0756 -4.0756 2.8322 2.8322 3.1307 3.1307 3.3143 3.3143 3.3737 3.3737 3.5916 3.5916 3.8811 3.8811 3.8856 3.8856 3.9796 3.9796 4.3461 4.3461 4.4127 4.4127 4.6055 4.6055 4.8272 4.8272 4.8559 4.8559 4.9720 4.9720 4.9862 4.9862 5.0786 5.0786 5.1894 5.1894 5.2236 5.2236 5.4136 5.4136 5.5672 5.5672 6.0923 6.0923 6.1586 6.1586 6.1960 6.1960 6.6472 6.6472 7.6633 7.6633 7.8106 7.8106 7.8671 7.8671 7.9794 7.9794 8.0434 8.0434 8.0673 8.0673 8.2129 8.2129 8.2269 8.2269 8.3422 8.3422 8.3659 8.3659 8.4229 8.4229 8.4925 8.4925 8.6439 8.6439 8.7124 8.7124 8.7442 8.7442 8.7732 8.7732 8.9350 8.9350 8.9950 8.9950 9.0394 9.0394 9.2385 9.2385 9.3888 9.3888 9.4865 9.4865 10.2566 10.2566 10.3284 10.3284 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 0.9999 0.9999 0.9856 0.9856 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20361 PWs) bands (ev): -62.9677 -62.9677 -62.9649 -62.9649 -62.9642 -62.9642 -62.9626 -62.9626 -35.0282 -35.0282 -35.0273 -35.0273 -35.0252 -35.0252 -35.0205 -35.0205 -34.0801 -34.0801 -34.0747 -34.0747 -34.0694 -34.0694 -34.0651 -34.0651 -34.0204 -34.0204 -34.0182 -34.0182 -34.0158 -34.0158 -34.0136 -34.0136 -5.4466 -5.4466 -4.7941 -4.7941 -4.5761 -4.5761 -4.2706 -4.2706 -4.2530 -4.2530 -4.1880 -4.1880 -4.1395 -4.1395 -4.0716 -4.0716 2.6395 2.6395 3.0800 3.0800 3.1194 3.1194 3.3527 3.3527 3.4907 3.4907 3.7365 3.7365 3.7428 3.7428 4.1190 4.1190 4.4168 4.4168 4.5566 4.5566 4.6973 4.6973 4.8966 4.8966 4.9258 4.9258 4.9509 4.9509 5.0493 5.0493 5.1684 5.1684 5.1924 5.1924 5.1932 5.1932 5.5387 5.5387 5.8234 5.8234 5.9460 5.9460 6.2380 6.2380 6.3115 6.3115 6.5810 6.5810 7.7032 7.7032 7.8499 7.8499 7.8898 7.8898 7.9841 7.9841 7.9905 7.9905 8.0511 8.0511 8.0997 8.0997 8.2275 8.2275 8.3932 8.3932 8.4295 8.4295 8.4454 8.4454 8.4608 8.4608 8.5435 8.5435 8.7193 8.7193 8.7358 8.7358 8.9601 8.9601 8.9732 8.9732 8.9805 8.9805 9.0235 9.0235 9.0941 9.0941 9.2452 9.2452 9.5354 9.5354 10.4973 10.4973 10.5044 10.5044 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 0.9999 0.9999 0.9995 0.9995 0.9986 0.9986 0.6158 0.6158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20364 PWs) bands (ev): -62.9661 -62.9661 -62.9661 -62.9661 -62.9638 -62.9638 -62.9638 -62.9638 -35.0280 -35.0280 -35.0275 -35.0275 -35.0231 -35.0231 -35.0226 -35.0226 -34.0788 -34.0788 -34.0735 -34.0735 -34.0709 -34.0709 -34.0659 -34.0659 -34.0200 -34.0200 -34.0172 -34.0172 -34.0171 -34.0171 -34.0141 -34.0141 -5.0726 -5.0726 -5.0724 -5.0724 -4.5951 -4.5951 -4.5937 -4.5937 -4.1284 -4.1284 -4.1244 -4.1244 -4.1196 -4.1196 -4.1171 -4.1171 3.1940 3.1940 3.1950 3.1950 3.3750 3.3750 3.3781 3.3781 3.8875 3.8875 3.8923 3.8923 4.0670 4.0670 4.0889 4.0889 4.1030 4.1030 4.1050 4.1050 4.5236 4.5236 4.5260 4.5260 4.8005 4.8005 4.8196 4.8196 5.0883 5.0883 5.0899 5.0899 5.1545 5.1545 5.1566 5.1566 5.5658 5.5658 5.5863 5.5863 6.1284 6.1284 6.1486 6.1486 6.1865 6.1865 6.1962 6.1962 7.7348 7.7348 7.7611 7.7611 7.9820 7.9820 7.9823 7.9823 8.0065 8.0065 8.0425 8.0425 8.1345 8.1345 8.1790 8.1790 8.4679 8.4679 8.4762 8.4762 8.4816 8.4816 8.4977 8.4977 8.5340 8.5340 8.5603 8.5603 8.7048 8.7048 8.7261 8.7261 9.0469 9.0469 9.0506 9.0506 9.2578 9.2578 9.2698 9.2698 9.3846 9.3846 9.3971 9.3971 10.2302 10.2302 10.2466 10.2466 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 0.9976 0.9976 0.9956 0.9956 0.9935 0.9935 0.9789 0.9789 0.7628 0.7628 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.5499 ev ! total energy = -975.32350273 Ry Harris-Foulkes estimate = -975.32350273 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -498.31620767 Ry hartree contribution = 302.98325090 Ry xc contribution = -180.77864273 Ry ewald contribution = -599.21102575 Ry smearing contrib. (-TS) = -0.00087747 Ry convergence has been achieved in 45 iterations Writing output data file Cr2FeS4.save init_run : 5.84s CPU 5.95s WALL ( 1 calls) electrons : 592.67s CPU 596.81s WALL ( 1 calls) Called by init_run: wfcinit : 5.37s CPU 5.40s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 493.56s CPU 496.98s WALL ( 45 calls) sum_band : 90.40s CPU 91.08s WALL ( 45 calls) v_of_rho : 0.50s CPU 0.50s WALL ( 46 calls) v_h : 0.04s CPU 0.04s WALL ( 46 calls) v_xc : 0.46s CPU 0.46s WALL ( 46 calls) newd : 7.86s CPU 7.90s WALL ( 46 calls) mix_rho : 0.36s CPU 0.37s WALL ( 45 calls) Called by c_bands: init_us_2 : 1.54s CPU 1.55s WALL ( 1183 calls) cegterg : 469.58s CPU 472.76s WALL ( 585 calls) Called by sum_band: sum_band:bec : 7.09s CPU 7.11s WALL ( 585 calls) addusdens : 2.73s CPU 2.73s WALL ( 45 calls) Called by *egterg: h_psi : 355.20s CPU 358.16s WALL ( 1842 calls) s_psi : 27.02s CPU 27.02s WALL ( 1842 calls) g_psi : 0.36s CPU 0.38s WALL ( 1244 calls) cdiaghg : 47.70s CPU 47.95s WALL ( 1829 calls) cegterg:over : 14.61s CPU 14.58s WALL ( 1244 calls) cegterg:upda : 10.43s CPU 10.46s WALL ( 1244 calls) cegterg:last : 6.23s CPU 6.16s WALL ( 598 calls) cdiaghg:chol : 2.22s CPU 2.27s WALL ( 1829 calls) cdiaghg:inve : 1.75s CPU 1.75s WALL ( 1829 calls) cdiaghg:para : 3.26s CPU 3.37s WALL ( 3658 calls) Called by h_psi: h_psi:vloc : 299.13s CPU 302.17s WALL ( 1842 calls) h_psi:vnl : 55.18s CPU 55.19s WALL ( 1842 calls) add_vuspsi : 28.65s CPU 28.66s WALL ( 1842 calls) General routines calbec : 38.26s CPU 38.27s WALL ( 2427 calls) fft : 0.72s CPU 0.74s WALL ( 870 calls) fftw : 348.16s CPU 351.63s WALL ( 921704 calls) Parallel routines fft_scatter : 162.94s CPU 164.31s WALL ( 922574 calls) PWSCF : 10m 6.75s CPU 10m12.77s WALL This run was terminated on: 12:18:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=