Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:19 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 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 56 56 15 2339 2339 331 Max 57 57 17 2344 2344 335 Sum 4033 4033 1099 168615 168615 23973 bravais-lattice index = 14 lattice parameter (alat) = 13.5094 a.u. unit-cell volume = 1743.3717 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 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)= 13.509367 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 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 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: 168615 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 600, 160) NL pseudopotentials 2.18 Mb ( 300, 476) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2342) G-vector shells 0.01 Mb ( 803) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.86 Mb ( 600, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.32 Mb ( 476, 2, 160) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 133.99303, renormalised to 134.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 74.4 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 27.9 secs total energy = -1232.48361475 Ry Harris-Foulkes estimate = -1265.20880655 Ry estimated scf accuracy < 37.70036779 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 58.9 secs total energy = -1256.52386960 Ry Harris-Foulkes estimate = -1370.19047516 Ry estimated scf accuracy < 392.60944313 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 81.9 secs total energy = -1267.80510977 Ry Harris-Foulkes estimate = -1273.52223291 Ry estimated scf accuracy < 91.16689071 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 96.1 secs total energy = -1267.48510752 Ry Harris-Foulkes estimate = -1267.96436864 Ry estimated scf accuracy < 72.54154702 Ry iteration # 5 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 110.0 secs total energy = -1255.72198163 Ry Harris-Foulkes estimate = -1267.51100935 Ry estimated scf accuracy < 71.13834196 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 138.8 secs total energy = -1266.51335775 Ry Harris-Foulkes estimate = -1268.32798249 Ry estimated scf accuracy < 45.49323900 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.3 total cpu time spent up to now is 153.1 secs total energy = -1265.94346799 Ry Harris-Foulkes estimate = -1267.23724514 Ry estimated scf accuracy < 50.24381314 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 167.1 secs total energy = -1259.92935940 Ry Harris-Foulkes estimate = -1266.13818022 Ry estimated scf accuracy < 45.18900338 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 181.2 secs total energy = -1262.46624822 Ry Harris-Foulkes estimate = -1263.25481335 Ry estimated scf accuracy < 31.87024500 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 195.1 secs total energy = -1261.74832777 Ry Harris-Foulkes estimate = -1262.58458369 Ry estimated scf accuracy < 15.97835758 Ry iteration # 11 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 208.9 secs total energy = -1262.70776920 Ry Harris-Foulkes estimate = -1262.73045917 Ry estimated scf accuracy < 14.27842631 Ry iteration # 12 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 222.9 secs total energy = -1261.99179774 Ry Harris-Foulkes estimate = -1262.72007784 Ry estimated scf accuracy < 14.38907867 Ry iteration # 13 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 236.8 secs total energy = -1262.26415238 Ry Harris-Foulkes estimate = -1262.52387768 Ry estimated scf accuracy < 10.84819674 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-03, avg # of iterations = 1.0 total cpu time spent up to now is 250.7 secs total energy = -1262.52288671 Ry Harris-Foulkes estimate = -1262.44134877 Ry estimated scf accuracy < 0.57582725 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 2.1 total cpu time spent up to now is 265.6 secs total energy = -1262.53217185 Ry Harris-Foulkes estimate = -1262.72703831 Ry estimated scf accuracy < 14.38055088 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 279.4 secs total energy = -1262.44947815 Ry Harris-Foulkes estimate = -1262.55780966 Ry estimated scf accuracy < 7.71822721 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 293.3 secs total energy = -1262.44911765 Ry Harris-Foulkes estimate = -1262.47437504 Ry estimated scf accuracy < 2.48737998 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 307.2 secs total energy = -1262.45579825 Ry Harris-Foulkes estimate = -1262.45553249 Ry estimated scf accuracy < 1.10938541 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 321.8 secs total energy = -1262.45761425 Ry Harris-Foulkes estimate = -1262.45733712 Ry estimated scf accuracy < 1.10962956 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 335.8 secs total energy = -1262.45931856 Ry Harris-Foulkes estimate = -1262.45881922 Ry estimated scf accuracy < 1.11370541 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 349.7 secs total energy = -1262.45913118 Ry Harris-Foulkes estimate = -1262.46037602 Ry estimated scf accuracy < 1.11779228 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 363.7 secs total energy = -1262.36311530 Ry Harris-Foulkes estimate = -1262.46005022 Ry estimated scf accuracy < 1.01371608 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 2.7 total cpu time spent up to now is 378.7 secs total energy = -1262.33326886 Ry Harris-Foulkes estimate = -1262.61759622 Ry estimated scf accuracy < 16.14646443 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.7 total cpu time spent up to now is 393.6 secs total energy = -1262.43332372 Ry Harris-Foulkes estimate = -1262.45021989 Ry estimated scf accuracy < 0.30607368 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.0 total cpu time spent up to now is 408.3 secs total energy = -1262.44525679 Ry Harris-Foulkes estimate = -1262.44854041 Ry estimated scf accuracy < 0.13185475 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-05, avg # of iterations = 1.4 total cpu time spent up to now is 422.9 secs total energy = -1262.44753061 Ry Harris-Foulkes estimate = -1262.44805911 Ry estimated scf accuracy < 0.01609104 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 8.2 total cpu time spent up to now is 445.3 secs total energy = -1262.45049453 Ry Harris-Foulkes estimate = -1262.45059959 Ry estimated scf accuracy < 0.00290922 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.17E-06, avg # of iterations = 3.5 total cpu time spent up to now is 461.2 secs total energy = -1262.45029480 Ry Harris-Foulkes estimate = -1262.45051934 Ry estimated scf accuracy < 0.00223714 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 1.2 total cpu time spent up to now is 475.3 secs total energy = -1262.45016948 Ry Harris-Foulkes estimate = -1262.45035355 Ry estimated scf accuracy < 0.00232061 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.7 total cpu time spent up to now is 490.6 secs total energy = -1262.45024284 Ry Harris-Foulkes estimate = -1262.45027907 Ry estimated scf accuracy < 0.00184767 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 1.0 total cpu time spent up to now is 504.5 secs total energy = -1262.45024223 Ry Harris-Foulkes estimate = -1262.45027620 Ry estimated scf accuracy < 0.00140297 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 519.2 secs total energy = -1262.45023834 Ry Harris-Foulkes estimate = -1262.45026179 Ry estimated scf accuracy < 0.00047039 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 1.8 total cpu time spent up to now is 533.8 secs total energy = -1262.45025367 Ry Harris-Foulkes estimate = -1262.45025794 Ry estimated scf accuracy < 0.00004306 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 5.6 total cpu time spent up to now is 553.1 secs total energy = -1262.45026054 Ry Harris-Foulkes estimate = -1262.45026307 Ry estimated scf accuracy < 0.00001508 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.1 total cpu time spent up to now is 569.0 secs total energy = -1262.45026186 Ry Harris-Foulkes estimate = -1262.45026206 Ry estimated scf accuracy < 0.00000096 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-10, avg # of iterations = 4.2 total cpu time spent up to now is 588.2 secs total energy = -1262.45026207 Ry Harris-Foulkes estimate = -1262.45026216 Ry estimated scf accuracy < 0.00000124 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-10, avg # of iterations = 1.0 total cpu time spent up to now is 602.1 secs total energy = -1262.45026209 Ry Harris-Foulkes estimate = -1262.45026216 Ry estimated scf accuracy < 0.00000215 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-10, avg # of iterations = 1.0 total cpu time spent up to now is 616.5 secs total energy = -1262.45026211 Ry Harris-Foulkes estimate = -1262.45026213 Ry estimated scf accuracy < 0.00000033 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 1.0 total cpu time spent up to now is 630.4 secs total energy = -1262.45026212 Ry Harris-Foulkes estimate = -1262.45026212 Ry estimated scf accuracy < 0.00000005 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 645.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20995 PWs) bands (ev): -69.6392 -69.6392 -69.6331 -69.6331 -62.7024 -62.7024 -62.6929 -62.6929 -62.6929 -62.6929 -62.6929 -62.6929 -39.4232 -39.4232 -39.4232 -39.4232 -38.2215 -38.2215 -38.2215 -38.2215 -38.2214 -38.2214 -38.2214 -38.2214 -34.7614 -34.7614 -34.7605 -34.7605 -34.7605 -34.7605 -34.7532 -34.7532 -33.8021 -33.8021 -33.7964 -33.7964 -33.7865 -33.7865 -33.7865 -33.7865 -33.7715 -33.7715 -33.7715 -33.7715 -33.7658 -33.7658 -33.7658 -33.7658 -5.5922 -5.5922 -4.3171 -4.3171 -3.9980 -3.9980 -3.9964 -3.9964 -3.9963 -3.9963 -3.9432 -3.9432 -3.9410 -3.9410 -3.9409 -3.9409 2.2683 2.2683 2.9361 2.9361 2.9367 2.9367 2.9367 2.9367 3.1896 3.1896 3.7667 3.7667 3.7667 3.7667 4.9356 4.9356 4.9356 4.9356 5.2089 5.2089 5.2307 5.2307 5.2307 5.2307 5.4918 5.4918 5.4918 5.4918 5.5240 5.5240 5.5241 5.5241 5.5460 5.5460 5.5461 5.5461 6.4014 6.4014 6.4533 6.4533 6.4533 6.4533 6.9872 6.9872 7.0424 7.0424 7.0424 7.0424 7.6195 7.6195 7.6195 7.6195 8.0929 8.0929 8.3107 8.3107 8.3107 8.3107 8.3555 8.3555 8.4633 8.4633 8.4633 8.4633 8.6758 8.6758 8.6758 8.6758 8.8072 8.8072 8.8206 8.8206 8.8206 8.8206 8.8960 8.8960 8.8960 8.8960 8.9049 8.9049 9.0217 9.0217 9.0217 9.0217 9.0287 9.0287 9.8450 9.8450 9.8450 9.8450 9.8514 9.8514 11.1548 11.1548 11.1619 11.1620 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 0.9998 0.9998 0.9998 0.9998 0.2918 0.2918 0.1336 0.1336 0.1336 0.1336 0.0006 0.0006 0.0006 0.0006 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 = 0.0000 0.0000 0.3062 ( 21049 PWs) bands (ev): -69.6382 -69.6382 -69.6370 -69.6370 -62.7002 -62.7002 -62.6953 -62.6953 -62.6953 -62.6953 -62.6949 -62.6949 -39.4233 -39.4233 -39.4231 -39.4231 -38.2216 -38.2216 -38.2216 -38.2216 -38.2214 -38.2214 -38.2214 -38.2214 -34.7615 -34.7615 -34.7608 -34.7608 -34.7601 -34.7601 -34.7538 -34.7538 -33.8013 -33.8013 -33.7958 -33.7958 -33.7884 -33.7884 -33.7863 -33.7863 -33.7719 -33.7719 -33.7709 -33.7709 -33.7670 -33.7670 -33.7662 -33.7662 -5.4513 -5.4513 -4.4647 -4.4647 -4.1048 -4.1048 -4.0214 -4.0214 -4.0185 -4.0185 -3.9267 -3.9267 -3.9253 -3.9253 -3.9244 -3.9244 2.5448 2.5448 3.1296 3.1296 3.1299 3.1299 3.2253 3.2253 3.3987 3.3987 3.8627 3.8627 3.8645 3.8645 4.7802 4.7802 4.7812 4.7812 5.0084 5.0084 5.1880 5.1880 5.2324 5.2324 5.2439 5.2439 5.3832 5.3832 5.3908 5.3908 5.4455 5.4455 5.4750 5.4750 5.4917 5.4917 6.0938 6.0938 6.1275 6.1275 6.3378 6.3378 6.5986 6.5986 6.8911 6.8911 6.9262 6.9262 7.9582 7.9582 7.9582 7.9582 8.0919 8.0919 8.3447 8.3447 8.3483 8.3483 8.3988 8.3988 8.5105 8.5105 8.5293 8.5293 8.5743 8.5743 8.6147 8.6147 8.8593 8.8593 8.8873 8.8873 8.8928 8.8928 8.8994 8.8994 8.9940 8.9940 9.0014 9.0014 9.0463 9.0463 9.0631 9.0631 9.0738 9.0738 9.7251 9.7251 9.7606 9.7606 9.7651 9.7651 10.9314 10.9314 11.0309 11.0310 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 0.0089 0.0089 0.0011 0.0011 0.0008 0.0008 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21092 PWs) bands (ev): -69.6399 -69.6399 -69.6375 -69.6375 -62.6990 -62.6990 -62.6974 -62.6974 -62.6965 -62.6965 -62.6965 -62.6965 -39.4233 -39.4233 -39.4232 -39.4232 -38.2217 -38.2217 -38.2215 -38.2215 -38.2215 -38.2215 -38.2214 -38.2214 -34.7616 -34.7616 -34.7610 -34.7610 -34.7592 -34.7592 -34.7549 -34.7549 -33.8004 -33.8004 -33.7925 -33.7925 -33.7924 -33.7924 -33.7860 -33.7860 -33.7723 -33.7723 -33.7698 -33.7698 -33.7691 -33.7691 -33.7663 -33.7663 -5.2089 -5.2089 -4.7630 -4.7630 -4.1123 -4.1123 -4.0388 -4.0388 -4.0348 -4.0348 -3.9570 -3.9570 -3.9155 -3.9155 -3.9140 -3.9140 2.9634 2.9634 3.2975 3.2975 3.4068 3.4068 3.4080 3.4080 3.9472 3.9472 3.9760 3.9760 3.9856 3.9856 4.5117 4.5117 4.5204 4.5204 4.5612 4.5612 5.1744 5.1744 5.1836 5.1836 5.2597 5.2597 5.3251 5.3251 5.3290 5.3290 5.3345 5.3345 5.3382 5.3382 5.3428 5.3428 5.3719 5.3719 5.9810 5.9810 6.0082 6.0082 6.7460 6.7460 6.8197 6.8197 6.8528 6.8528 7.9522 7.9522 8.1874 8.1874 8.1933 8.1933 8.2998 8.2998 8.3182 8.3182 8.4452 8.4452 8.5013 8.5013 8.5116 8.5116 8.6579 8.6579 8.7063 8.7063 8.8862 8.8862 8.9115 8.9115 8.9416 8.9416 8.9735 8.9735 8.9974 8.9974 9.0501 9.0501 9.1286 9.1286 9.3727 9.3727 9.3978 9.3978 9.4805 9.4805 9.4941 9.4941 9.5937 9.5937 10.6770 10.6770 10.7362 10.7362 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 0.9985 0.9985 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 21049 PWs) bands (ev): -69.6382 -69.6382 -69.6370 -69.6370 -62.7002 -62.7002 -62.6953 -62.6953 -62.6953 -62.6953 -62.6949 -62.6949 -39.4233 -39.4233 -39.4231 -39.4231 -38.2216 -38.2216 -38.2216 -38.2216 -38.2214 -38.2214 -38.2214 -38.2214 -34.7615 -34.7615 -34.7609 -34.7609 -34.7601 -34.7601 -34.7538 -34.7538 -33.8013 -33.8013 -33.7958 -33.7958 -33.7883 -33.7883 -33.7863 -33.7863 -33.7719 -33.7719 -33.7709 -33.7709 -33.7670 -33.7670 -33.7662 -33.7662 -5.4513 -5.4513 -4.4647 -4.4647 -4.1047 -4.1047 -4.0215 -4.0215 -4.0185 -4.0185 -3.9266 -3.9266 -3.9253 -3.9253 -3.9244 -3.9244 2.5448 2.5448 3.1296 3.1296 3.1299 3.1299 3.2253 3.2253 3.3987 3.3987 3.8627 3.8627 3.8645 3.8645 4.7802 4.7802 4.7812 4.7812 5.0084 5.0084 5.1880 5.1880 5.2324 5.2324 5.2439 5.2439 5.3832 5.3832 5.3908 5.3908 5.4455 5.4455 5.4750 5.4750 5.4917 5.4917 6.0938 6.0938 6.1275 6.1275 6.3378 6.3378 6.5986 6.5986 6.8911 6.8911 6.9262 6.9262 7.9582 7.9582 7.9582 7.9582 8.0919 8.0919 8.3447 8.3447 8.3483 8.3483 8.3988 8.3988 8.5105 8.5105 8.5293 8.5293 8.5743 8.5743 8.6147 8.6147 8.8593 8.8593 8.8873 8.8873 8.8928 8.8928 8.8994 8.8994 8.9940 8.9940 9.0015 9.0015 9.0463 9.0463 9.0631 9.0631 9.0738 9.0738 9.7251 9.7251 9.7606 9.7606 9.7651 9.7651 10.9326 10.9326 10.9413 10.9414 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 0.0089 0.0089 0.0011 0.0011 0.0008 0.0008 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21011 PWs) bands (ev): -69.6370 -69.6370 -69.6365 -69.6365 -62.6990 -62.6990 -62.6955 -62.6955 -62.6943 -62.6943 -62.6943 -62.6943 -39.4233 -39.4233 -39.4231 -39.4231 -38.2216 -38.2216 -38.2215 -38.2215 -38.2214 -38.2214 -38.2214 -38.2214 -34.7613 -34.7613 -34.7608 -34.7608 -34.7598 -34.7598 -34.7540 -34.7540 -33.8004 -33.8004 -33.7960 -33.7960 -33.7874 -33.7874 -33.7871 -33.7871 -33.7713 -33.7713 -33.7712 -33.7712 -33.7667 -33.7667 -33.7666 -33.7666 -5.4022 -5.4022 -4.4698 -4.4698 -4.0862 -4.0862 -4.0848 -4.0848 -4.0591 -4.0591 -4.0487 -4.0487 -3.8629 -3.8629 -3.8611 -3.8611 2.6470 2.6470 3.1818 3.1818 3.2848 3.2848 3.2868 3.2868 3.4297 3.4297 3.8726 3.8726 3.9649 3.9649 4.5422 4.5422 4.9369 4.9369 5.0515 5.0515 5.0639 5.0639 5.2105 5.2105 5.2331 5.2331 5.2339 5.2339 5.2702 5.2702 5.4962 5.4962 5.5598 5.5598 5.5607 5.5607 5.7490 5.7490 6.2318 6.2318 6.3130 6.3130 6.3298 6.3298 6.9087 6.9087 6.9281 6.9281 7.8043 7.8043 8.2043 8.2043 8.2141 8.2141 8.2723 8.2723 8.3687 8.3687 8.3688 8.3688 8.4872 8.4872 8.5336 8.5336 8.5689 8.5689 8.7632 8.7632 8.7740 8.7740 8.8019 8.8019 8.8413 8.8413 8.9113 8.9113 8.9157 8.9157 8.9699 8.9699 9.1066 9.1066 9.1275 9.1275 9.3314 9.3314 9.4741 9.4741 9.8206 9.8206 9.8257 9.8257 10.6944 10.6944 10.8028 10.8028 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 0.9128 0.9128 0.8257 0.8257 0.3777 0.3777 0.0325 0.0325 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 k = 0.0000 0.2887-0.7144 ( 21048 PWs) bands (ev): -69.6381 -69.6381 -69.6373 -69.6373 -62.6979 -62.6979 -62.6965 -62.6965 -62.6963 -62.6963 -62.6954 -62.6954 -39.4232 -39.4232 -39.4232 -39.4232 -38.2216 -38.2216 -38.2215 -38.2215 -38.2215 -38.2215 -38.2214 -38.2214 -34.7614 -34.7614 -34.7610 -34.7610 -34.7584 -34.7584 -34.7554 -34.7554 -33.7992 -33.7992 -33.7945 -33.7945 -33.7904 -33.7904 -33.7864 -33.7864 -33.7720 -33.7720 -33.7701 -33.7701 -33.7684 -33.7684 -33.7666 -33.7666 -5.1418 -5.1418 -4.7296 -4.7296 -4.2824 -4.2824 -4.0974 -4.0974 -4.0701 -4.0701 -3.9267 -3.9267 -3.8776 -3.8776 -3.8561 -3.8561 3.0854 3.0854 3.3943 3.3943 3.5558 3.5558 3.5874 3.5874 3.8290 3.8290 4.1148 4.1148 4.1307 4.1307 4.2101 4.2101 4.5596 4.5596 4.6245 4.6245 4.8623 4.8623 5.0507 5.0507 5.1081 5.1081 5.2351 5.2351 5.2739 5.2739 5.2991 5.2991 5.3775 5.3775 5.5291 5.5291 5.6623 5.6623 5.8180 5.8180 6.3517 6.3517 6.3846 6.3846 6.4452 6.4452 6.8835 6.8835 8.0047 8.0047 8.1708 8.1708 8.2029 8.2029 8.3037 8.3037 8.4005 8.4005 8.4456 8.4456 8.5602 8.5602 8.5821 8.5821 8.6323 8.6323 8.6494 8.6494 8.7705 8.7705 8.8074 8.8074 8.8871 8.8871 8.9084 8.9084 9.0684 9.0684 9.1307 9.1307 9.2058 9.2058 9.2530 9.2530 9.2911 9.2911 9.5227 9.5227 9.6582 9.6582 9.7270 9.7270 10.5026 10.5026 10.5843 10.5843 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 0.8593 0.8593 0.2888 0.2888 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 21079 PWs) bands (ev): -69.6384 -69.6384 -69.6383 -69.6383 -62.6979 -62.6979 -62.6976 -62.6976 -62.6975 -62.6975 -62.6952 -62.6952 -39.4233 -39.4233 -39.4232 -39.4232 -38.2216 -38.2216 -38.2215 -38.2215 -38.2215 -38.2215 -38.2214 -38.2214 -34.7616 -34.7616 -34.7610 -34.7610 -34.7592 -34.7592 -34.7547 -34.7547 -33.8001 -33.8001 -33.7946 -33.7946 -33.7904 -33.7904 -33.7863 -33.7863 -33.7720 -33.7720 -33.7702 -33.7702 -33.7683 -33.7683 -33.7666 -33.7666 -5.2457 -5.2457 -4.6326 -4.6326 -4.2932 -4.2932 -4.0415 -4.0415 -3.9995 -3.9995 -3.9653 -3.9653 -3.9096 -3.9096 -3.8578 -3.8578 2.9081 2.9081 3.3563 3.3563 3.3692 3.3692 3.5654 3.5654 3.7306 3.7306 3.9785 3.9785 3.9905 3.9905 4.3795 4.3795 4.5879 4.5879 4.8493 4.8493 4.8855 4.8855 5.1648 5.1648 5.2147 5.2147 5.2240 5.2240 5.2614 5.2614 5.3625 5.3625 5.3890 5.3890 5.4555 5.4555 5.7688 5.7688 6.1261 6.1261 6.1881 6.1881 6.4556 6.4556 6.5445 6.5445 6.8183 6.8183 8.0524 8.0524 8.1806 8.1806 8.2336 8.2336 8.2628 8.2628 8.3098 8.3098 8.4561 8.4561 8.4881 8.4881 8.5938 8.5938 8.6837 8.6837 8.7071 8.7071 8.7643 8.7643 8.7876 8.7876 8.7958 8.7958 8.9124 8.9124 8.9891 8.9891 9.2035 9.2035 9.2610 9.2610 9.2700 9.2700 9.2969 9.2969 9.4521 9.4521 9.5478 9.5478 9.7856 9.7856 10.7448 10.7448 10.7591 10.7591 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 0.9997 0.9997 0.9985 0.9985 0.9058 0.9058 0.6351 0.6351 0.4878 0.4878 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 21092 PWs) bands (ev): -69.6399 -69.6399 -69.6375 -69.6375 -62.6990 -62.6990 -62.6973 -62.6973 -62.6965 -62.6965 -62.6965 -62.6965 -39.4233 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9.0501 9.1286 9.1286 9.3727 9.3727 9.3978 9.3978 9.4805 9.4805 9.4941 9.4941 9.5937 9.5937 10.6770 10.6770 10.7361 10.7361 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 0.9985 0.9985 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 21048 PWs) bands (ev): -69.6381 -69.6381 -69.6373 -69.6373 -62.6979 -62.6979 -62.6965 -62.6965 -62.6963 -62.6963 -62.6954 -62.6954 -39.4232 -39.4232 -39.4232 -39.4232 -38.2216 -38.2216 -38.2215 -38.2215 -38.2215 -38.2215 -38.2214 -38.2214 -34.7614 -34.7614 -34.7610 -34.7610 -34.7584 -34.7584 -34.7554 -34.7554 -33.7993 -33.7993 -33.7945 -33.7945 -33.7904 -33.7904 -33.7864 -33.7864 -33.7720 -33.7720 -33.7701 -33.7701 -33.7684 -33.7684 -33.7667 -33.7667 -5.1418 -5.1418 -4.7296 -4.7296 -4.2824 -4.2824 -4.0974 -4.0974 -4.0701 -4.0701 -3.9267 -3.9267 -3.8776 -3.8776 -3.8561 -3.8561 3.0854 3.0854 3.3943 3.3943 3.5558 3.5558 3.5874 3.5874 3.8290 3.8290 4.1148 4.1148 4.1307 4.1307 4.2101 4.2101 4.5596 4.5596 4.6245 4.6245 4.8623 4.8623 5.0507 5.0507 5.1081 5.1081 5.2351 5.2351 5.2739 5.2739 5.2991 5.2991 5.3775 5.3775 5.5291 5.5291 5.6623 5.6623 5.8180 5.8180 6.3517 6.3517 6.3846 6.3846 6.4452 6.4452 6.8835 6.8835 8.0047 8.0047 8.1708 8.1708 8.2029 8.2029 8.3037 8.3037 8.4005 8.4005 8.4456 8.4456 8.5602 8.5602 8.5821 8.5821 8.6323 8.6323 8.6494 8.6494 8.7705 8.7705 8.8074 8.8074 8.8871 8.8871 8.9084 8.9084 9.0684 9.0684 9.1307 9.1307 9.2058 9.2058 9.2530 9.2530 9.2911 9.2911 9.5227 9.5227 9.6582 9.6582 9.7270 9.7270 10.5026 10.5026 10.5843 10.5843 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 0.8593 0.8593 0.2889 0.2889 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 21084 PWs) bands (ev): -69.6386 -69.6386 -69.6386 -69.6386 -62.6992 -62.6992 -62.6992 -62.6992 -62.6952 -62.6952 -62.6952 -62.6952 -39.4232 -39.4232 -39.4232 -39.4232 -38.2216 -38.2216 -38.2216 -38.2216 -38.2214 -38.2214 -38.2214 -38.2214 -34.7611 -34.7611 -34.7611 -34.7611 -34.7572 -34.7572 -34.7572 -34.7572 -33.7970 -33.7970 -33.7969 -33.7969 -33.7884 -33.7884 -33.7884 -33.7884 -33.7715 -33.7715 -33.7715 -33.7715 -33.7675 -33.7675 -33.7675 -33.7675 -4.9290 -4.9290 -4.9290 -4.9290 -4.1370 -4.1370 -4.1370 -4.1370 -4.1255 -4.1255 -4.1255 -4.1255 -3.8186 -3.8186 -3.8186 -3.8186 3.3654 3.3654 3.3654 3.3654 3.7621 3.7621 3.7621 3.7621 3.8254 3.8254 3.8254 3.8254 4.5115 4.5115 4.5115 4.5115 4.5323 4.5323 4.5323 4.5323 4.7542 4.7542 4.7542 4.7542 4.9357 4.9357 4.9357 4.9357 5.4070 5.4070 5.4070 5.4070 5.4401 5.4401 5.4401 5.4401 5.6033 5.6033 5.6034 5.6034 6.0766 6.0766 6.0766 6.0766 6.9538 6.9538 6.9538 6.9538 8.0396 8.0396 8.0396 8.0396 8.2848 8.2848 8.2848 8.2848 8.3172 8.3172 8.3172 8.3172 8.4831 8.4831 8.4831 8.4831 8.7738 8.7738 8.7738 8.7738 8.8246 8.8246 8.8246 8.8246 8.8719 8.8719 8.8719 8.8719 8.9095 8.9095 8.9096 8.9096 9.3411 9.3411 9.3411 9.3411 9.4949 9.4949 9.4949 9.4949 9.6562 9.6562 9.6562 9.6562 10.3261 10.3261 10.3262 10.3262 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 0.8277 0.8277 0.8277 0.8277 0.1029 0.1029 0.1029 0.1029 0.0035 0.0035 0.0035 0.0035 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 21048 PWs) bands (ev): -69.6381 -69.6381 -69.6373 -69.6373 -62.6979 -62.6979 -62.6965 -62.6965 -62.6963 -62.6963 -62.6954 -62.6954 -39.4232 -39.4232 -39.4232 -39.4232 -38.2216 -38.2216 -38.2215 -38.2215 -38.2215 -38.2215 -38.2214 -38.2214 -34.7614 -34.7614 -34.7610 -34.7610 -34.7584 -34.7584 -34.7554 -34.7554 -33.7993 -33.7993 -33.7945 -33.7945 -33.7904 -33.7904 -33.7864 -33.7864 -33.7720 -33.7720 -33.7701 -33.7701 -33.7684 -33.7684 -33.7667 -33.7667 -5.1418 -5.1418 -4.7296 -4.7296 -4.2824 -4.2824 -4.0974 -4.0974 -4.0701 -4.0701 -3.9267 -3.9267 -3.8776 -3.8776 -3.8561 -3.8561 3.0854 3.0854 3.3943 3.3943 3.5558 3.5558 3.5874 3.5874 3.8290 3.8290 4.1148 4.1148 4.1307 4.1307 4.2101 4.2101 4.5595 4.5595 4.6245 4.6245 4.8623 4.8623 5.0507 5.0507 5.1081 5.1081 5.2351 5.2351 5.2739 5.2739 5.2991 5.2991 5.3775 5.3775 5.5291 5.5291 5.6624 5.6624 5.8179 5.8179 6.3517 6.3517 6.3846 6.3846 6.4452 6.4452 6.8836 6.8836 8.0047 8.0047 8.1708 8.1708 8.2029 8.2029 8.3037 8.3037 8.4005 8.4005 8.4456 8.4456 8.5602 8.5602 8.5821 8.5821 8.6323 8.6323 8.6494 8.6494 8.7705 8.7705 8.8074 8.8074 8.8871 8.8871 8.9084 8.9084 9.0684 9.0684 9.1307 9.1307 9.2058 9.2058 9.2530 9.2530 9.2911 9.2911 9.5227 9.5227 9.6582 9.6582 9.7270 9.7270 10.5026 10.5026 10.5843 10.5843 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 0.8593 0.8593 0.2888 0.2888 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 21079 PWs) bands (ev): -69.6384 -69.6384 -69.6383 -69.6383 -62.6979 -62.6979 -62.6976 -62.6976 -62.6975 -62.6975 -62.6952 -62.6952 -39.4233 -39.4233 -39.4232 -39.4232 -38.2216 -38.2216 -38.2215 -38.2215 -38.2215 -38.2215 -38.2214 -38.2214 -34.7616 -34.7616 -34.7610 -34.7610 -34.7592 -34.7592 -34.7547 -34.7547 -33.8001 -33.8001 -33.7946 -33.7946 -33.7904 -33.7904 -33.7863 -33.7863 -33.7720 -33.7720 -33.7702 -33.7702 -33.7683 -33.7683 -33.7666 -33.7666 -5.2457 -5.2457 -4.6326 -4.6326 -4.2932 -4.2932 -4.0416 -4.0416 -3.9995 -3.9995 -3.9653 -3.9653 -3.9096 -3.9096 -3.8578 -3.8578 2.9080 2.9080 3.3563 3.3563 3.3692 3.3692 3.5654 3.5654 3.7306 3.7306 3.9785 3.9785 3.9905 3.9905 4.3795 4.3795 4.5879 4.5879 4.8493 4.8493 4.8855 4.8855 5.1648 5.1648 5.2147 5.2147 5.2240 5.2240 5.2614 5.2614 5.3625 5.3625 5.3890 5.3890 5.4555 5.4555 5.7688 5.7688 6.1261 6.1261 6.1881 6.1881 6.4556 6.4556 6.5445 6.5445 6.8183 6.8183 8.0524 8.0524 8.1806 8.1806 8.2336 8.2336 8.2628 8.2628 8.3098 8.3098 8.4561 8.4561 8.4881 8.4881 8.5938 8.5938 8.6837 8.6837 8.7071 8.7071 8.7643 8.7643 8.7876 8.7876 8.7958 8.7958 8.9124 8.9124 8.9891 8.9891 9.2035 9.2035 9.2610 9.2610 9.2700 9.2700 9.2969 9.2969 9.4521 9.4521 9.5478 9.5478 9.7856 9.7856 10.7448 10.7448 10.7590 10.7591 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 0.9997 0.9997 0.9985 0.9985 0.9057 0.9057 0.6349 0.6349 0.4878 0.4878 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 21108 PWs) bands (ev): -69.6391 -69.6391 -69.6391 -69.6391 -62.6981 -62.6981 -62.6981 -62.6981 -62.6972 -62.6972 -62.6972 -62.6972 -39.4232 -39.4232 -39.4232 -39.4232 -38.2216 -38.2216 -38.2215 -38.2215 -38.2215 -38.2215 -38.2214 -38.2214 -34.7615 -34.7615 -34.7612 -34.7612 -34.7571 -34.7571 -34.7569 -34.7569 -33.7987 -33.7987 -33.7943 -33.7943 -33.7914 -33.7914 -33.7867 -33.7867 -33.7722 -33.7722 -33.7695 -33.7695 -33.7695 -33.7695 -33.7671 -33.7671 -4.9124 -4.9124 -4.9122 -4.9122 -4.2970 -4.2970 -4.2956 -4.2956 -3.9048 -3.9048 -3.9040 -3.9040 -3.8968 -3.8968 -3.8944 -3.8944 3.4072 3.4072 3.4084 3.4084 3.6436 3.6436 3.6441 3.6441 4.1005 4.1005 4.1097 4.1097 4.2670 4.2670 4.2841 4.2841 4.3495 4.3495 4.3523 4.3523 4.7612 4.7612 4.7630 4.7630 5.0919 5.0919 5.1129 5.1129 5.2642 5.2642 5.2678 5.2678 5.4584 5.4584 5.4619 5.4619 5.8066 5.8066 5.8300 5.8300 6.3839 6.3839 6.4080 6.4080 6.4349 6.4349 6.4468 6.4468 8.0823 8.0823 8.0992 8.0992 8.3287 8.3287 8.3292 8.3292 8.3982 8.3982 8.4232 8.4232 8.4636 8.4636 8.4977 8.4977 8.7366 8.7366 8.7608 8.7608 8.7974 8.7974 8.7978 8.7978 8.8872 8.8872 8.9174 8.9174 8.9481 8.9481 8.9573 8.9573 9.3316 9.3316 9.3324 9.3324 9.5264 9.5264 9.5307 9.5307 9.5889 9.5889 9.6032 9.6032 10.5148 10.5148 10.5296 10.5296 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 0.9866 0.9866 0.9258 0.9258 0.4588 0.4588 0.4507 0.4507 0.0011 0.0011 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 the Fermi energy is 8.7951 ev ! total energy = -1262.45026211 Ry Harris-Foulkes estimate = -1262.45026212 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -736.67913799 Ry hartree contribution = 410.12279619 Ry xc contribution = -164.63741232 Ry ewald contribution = -771.25428018 Ry smearing contrib. (-TS) = -0.00222782 Ry convergence has been achieved in 40 iterations Writing output data file MnxCrS2x2.save init_run : 6.22s CPU 6.35s WALL ( 1 calls) electrons : 633.58s CPU 637.92s WALL ( 1 calls) Called by init_run: wfcinit : 5.85s CPU 5.93s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 527.12s CPU 530.62s WALL ( 40 calls) sum_band : 99.58s CPU 100.38s WALL ( 40 calls) v_of_rho : 0.44s CPU 0.45s WALL ( 41 calls) v_h : 0.02s CPU 0.04s WALL ( 41 calls) v_xc : 0.41s CPU 0.41s WALL ( 41 calls) newd : 6.15s CPU 6.15s WALL ( 41 calls) mix_rho : 0.34s CPU 0.34s WALL ( 40 calls) Called by c_bands: init_us_2 : 1.50s CPU 1.52s WALL ( 1053 calls) cegterg : 504.71s CPU 508.04s WALL ( 520 calls) Called by sum_band: sum_band:bec : 5.32s CPU 5.28s WALL ( 520 calls) addusdens : 1.32s CPU 1.33s WALL ( 40 calls) Called by *egterg: h_psi : 379.06s CPU 382.35s WALL ( 1620 calls) s_psi : 26.42s CPU 26.37s WALL ( 1620 calls) g_psi : 0.42s CPU 0.39s WALL ( 1087 calls) cdiaghg : 55.27s CPU 55.32s WALL ( 1607 calls) cegterg:over : 16.14s CPU 16.21s WALL ( 1087 calls) cegterg:upda : 11.43s CPU 11.51s WALL ( 1087 calls) cegterg:last : 7.04s CPU 7.06s WALL ( 533 calls) cdiaghg:chol : 2.61s CPU 2.53s WALL ( 1607 calls) cdiaghg:inve : 1.89s CPU 2.00s WALL ( 1607 calls) cdiaghg:para : 3.96s CPU 4.01s WALL ( 3214 calls) Called by h_psi: h_psi:vloc : 322.68s CPU 325.89s WALL ( 1620 calls) h_psi:vnl : 55.42s CPU 55.47s WALL ( 1620 calls) add_vuspsi : 28.93s CPU 28.92s WALL ( 1620 calls) General routines calbec : 38.23s CPU 38.29s WALL ( 2140 calls) fft : 0.61s CPU 0.64s WALL ( 775 calls) fftw : 382.79s CPU 386.89s WALL ( 911188 calls) Parallel routines fft_scatter : 196.14s CPU 198.09s WALL ( 911963 calls) PWSCF : 10m48.40s CPU 10m55.01s WALL This run was terminated on: 12:19:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=