Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:54:45 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 61 60 16 4631 4474 628 Max 62 61 17 4640 4500 634 Sum 4437 4335 1165 333685 322921 45471 bravais-lattice index = 14 lattice parameter (alat) = 9.4505 a.u. unit-cell volume = 3341.7622 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 9.450520 celldm(2)= 1.908618 celldm(3)= 2.074385 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.908618 0.000000 ) a(3) = ( 0.000000 0.000000 2.074385 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.523939 -0.000000 ) b(3) = ( 0.000000 0.000000 0.482071 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9543091 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0371926 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9543091 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0371926 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9543091 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0371926 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] 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 =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9543091 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0371926 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1606902), wk = 0.0555556 k( 3) = ( 0.0000000 0.1746464 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1746464 0.1606902), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1606902), wk = 0.1111111 k( 7) = ( 0.2500000 0.1746464 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.1746464 0.1606902), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1606902), wk = 0.0555556 k( 11) = ( -0.5000000 0.1746464 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.1746464 0.1606902), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 333685 G-vectors FFT dimensions: ( 60, 108, 120) Smooth grid: 322921 G-vectors FFT dimensions: ( 54, 108, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.13 Mb ( 1124, 124) NL pseudopotentials 5.21 Mb ( 562, 608) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 4640) G-vector shells 0.02 Mb ( 2351) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.51 Mb ( 1124, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 2.30 Mb ( 608, 2, 124) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 103.69416, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 97.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 25.7 secs total energy = -412.80819700 Ry Harris-Foulkes estimate = -415.86321726 Ry estimated scf accuracy < 3.88536005 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 4.8 total cpu time spent up to now is 46.7 secs total energy = -413.31309994 Ry Harris-Foulkes estimate = -415.29277275 Ry estimated scf accuracy < 4.00094680 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 2.6 total cpu time spent up to now is 62.1 secs total energy = -414.36623416 Ry Harris-Foulkes estimate = -414.42142906 Ry estimated scf accuracy < 0.14885696 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 6.5 total cpu time spent up to now is 82.5 secs total energy = -414.39059103 Ry Harris-Foulkes estimate = -414.39639127 Ry estimated scf accuracy < 0.01498707 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 6.3 total cpu time spent up to now is 103.0 secs total energy = -414.39219197 Ry Harris-Foulkes estimate = -414.39739062 Ry estimated scf accuracy < 0.01651314 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 3.0 total cpu time spent up to now is 118.6 secs total energy = -414.39480398 Ry Harris-Foulkes estimate = -414.39538108 Ry estimated scf accuracy < 0.00149682 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 4.6 total cpu time spent up to now is 135.4 secs total energy = -414.39499801 Ry Harris-Foulkes estimate = -414.39502488 Ry estimated scf accuracy < 0.00006562 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-08, avg # of iterations = 3.4 total cpu time spent up to now is 155.2 secs total energy = -414.39502410 Ry Harris-Foulkes estimate = -414.39502479 Ry estimated scf accuracy < 0.00000339 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 3.1 total cpu time spent up to now is 173.4 secs total energy = -414.39502517 Ry Harris-Foulkes estimate = -414.39502523 Ry estimated scf accuracy < 0.00000056 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 191.0 secs total energy = -414.39502532 Ry Harris-Foulkes estimate = -414.39502532 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 4.0 total cpu time spent up to now is 211.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 40351 PWs) bands (ev): -15.2806 -15.2806 -15.1753 -15.1753 -15.1465 -15.1465 -15.1111 -15.1111 -15.0963 -15.0963 -15.0486 -15.0486 -15.0160 -15.0160 -15.0038 -15.0038 -6.4461 -6.4461 -6.4347 -6.4347 -6.3832 -6.3832 -6.2682 -6.2682 -4.2035 -4.2035 -4.1104 -4.1104 -4.0828 -4.0828 -4.0539 -4.0539 -3.8396 -3.8396 -3.8110 -3.8110 -3.7683 -3.7683 -3.5591 -3.5591 -2.9945 -2.9945 -2.8206 -2.8206 -2.7880 -2.7880 -2.6966 -2.6966 -2.6602 -2.6602 -2.6533 -2.6533 -2.5138 -2.5138 -2.5121 -2.5121 -2.4360 -2.4360 -2.4132 -2.4132 -2.1921 -2.1921 -2.1838 -2.1838 -2.1241 -2.1241 -2.0767 -2.0767 -2.0261 -2.0261 -2.0137 -2.0137 1.2656 1.2656 1.4834 1.4834 1.5897 1.5897 1.7086 1.7086 3.7972 3.7972 3.8895 3.8895 3.8991 3.8991 3.9538 3.9538 3.9739 3.9739 4.0247 4.0247 4.0545 4.0545 4.0555 4.0555 4.2865 4.2865 4.3557 4.3557 4.7303 4.7303 4.7375 4.7375 7.5779 7.5779 7.7516 7.7516 7.8288 7.8288 7.9057 7.9057 7.9153 7.9153 8.0669 8.0669 8.4672 8.4672 8.5135 8.5135 8.6304 8.6304 8.6538 8.6538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1607 ( 40426 PWs) bands (ev): -15.2620 -15.2620 -15.2148 -15.2148 -15.1323 -15.1323 -15.1085 -15.1085 -15.0867 -15.0867 -15.0614 -15.0614 -15.0084 -15.0084 -15.0040 -15.0040 -6.4450 -6.4450 -6.4073 -6.4073 -6.3790 -6.3790 -6.3026 -6.3026 -4.1977 -4.1977 -4.1554 -4.1554 -4.0585 -4.0585 -4.0295 -4.0295 -3.8834 -3.8834 -3.8395 -3.8395 -3.6817 -3.6817 -3.5924 -3.5924 -2.9657 -2.9657 -2.8770 -2.8770 -2.7989 -2.7989 -2.7261 -2.7261 -2.6232 -2.6232 -2.5859 -2.5859 -2.5725 -2.5725 -2.5171 -2.5171 -2.3911 -2.3911 -2.3494 -2.3494 -2.2211 -2.2211 -2.1806 -2.1806 -2.1287 -2.1287 -2.0663 -2.0663 -2.0599 -2.0599 -2.0209 -2.0209 1.2856 1.2856 1.3798 1.3798 1.6559 1.6559 1.6999 1.6999 3.8200 3.8200 3.8751 3.8751 3.8969 3.8969 3.9228 3.9228 3.9402 3.9402 3.9966 3.9966 4.1346 4.1346 4.1766 4.1766 4.2644 4.2644 4.2922 4.2922 4.7287 4.7287 4.7343 4.7343 7.6023 7.6023 7.6765 7.6765 7.9215 7.9215 8.0153 8.0153 8.0391 8.0391 8.2264 8.2264 8.3026 8.3026 8.3242 8.3242 8.5345 8.5345 8.7425 8.7425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1746-0.0000 ( 40372 PWs) bands (ev): -15.2575 -15.2575 -15.2021 -15.2021 -15.1465 -15.1465 -15.1443 -15.1443 -15.0629 -15.0629 -15.0376 -15.0376 -15.0259 -15.0259 -15.0014 -15.0014 -6.4436 -6.4436 -6.4389 -6.4389 -6.3515 -6.3515 -6.2949 -6.2949 -4.2101 -4.2101 -4.1564 -4.1564 -4.0743 -4.0743 -4.0510 -4.0510 -3.8204 -3.8204 -3.8116 -3.8116 -3.7165 -3.7165 -3.6051 -3.6051 -2.9649 -2.9649 -2.8812 -2.8812 -2.7995 -2.7995 -2.7427 -2.7427 -2.6553 -2.6553 -2.5624 -2.5624 -2.5411 -2.5411 -2.5007 -2.5007 -2.4544 -2.4544 -2.3266 -2.3266 -2.2891 -2.2891 -2.1380 -2.1380 -2.0932 -2.0932 -2.0775 -2.0775 -2.0326 -2.0326 -2.0114 -2.0114 1.3404 1.3404 1.4870 1.4870 1.5130 1.5130 1.6152 1.6152 3.7560 3.7560 3.8156 3.8156 3.9308 3.9308 3.9979 3.9979 4.0235 4.0235 4.0442 4.0442 4.0709 4.0709 4.2319 4.2319 4.2583 4.2583 4.4380 4.4380 4.5564 4.5564 4.6750 4.6750 7.7190 7.7190 7.9060 7.9060 7.9854 7.9854 8.0036 8.0036 8.0399 8.0400 8.2927 8.2927 8.3732 8.3732 8.5048 8.5048 8.6245 8.6245 8.6464 8.6464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1746 0.1607 ( 40412 PWs) bands (ev): -15.2410 -15.2410 -15.2064 -15.2064 -15.1691 -15.1691 -15.1491 -15.1491 -15.0506 -15.0506 -15.0328 -15.0328 -15.0225 -15.0225 -15.0067 -15.0067 -6.4293 -6.4293 -6.4013 -6.4013 -6.3738 -6.3738 -6.3265 -6.3265 -4.1953 -4.1953 -4.1572 -4.1572 -4.1074 -4.1074 -4.0727 -4.0727 -3.8140 -3.8140 -3.7611 -3.7611 -3.7113 -3.7113 -3.6361 -3.6361 -2.9406 -2.9406 -2.8887 -2.8887 -2.8210 -2.8210 -2.7939 -2.7939 -2.5976 -2.5976 -2.5848 -2.5848 -2.5347 -2.5347 -2.4709 -2.4709 -2.3985 -2.3985 -2.3112 -2.3112 -2.2655 -2.2655 -2.1456 -2.1456 -2.1188 -2.1188 -2.0867 -2.0867 -2.0565 -2.0565 -2.0399 -2.0399 1.3518 1.3518 1.4082 1.4082 1.5695 1.5695 1.6026 1.6026 3.8121 3.8121 3.8520 3.8520 3.9457 3.9457 3.9746 3.9746 3.9995 3.9995 4.0156 4.0156 4.0885 4.0885 4.2005 4.2005 4.3003 4.3003 4.3937 4.3937 4.5898 4.5898 4.6476 4.6476 7.8138 7.8138 7.9543 7.9543 8.0054 8.0054 8.0696 8.0696 8.1498 8.1498 8.1674 8.1674 8.2382 8.2382 8.4048 8.4048 8.7253 8.7253 8.7810 8.7810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 40385 PWs) bands (ev): -15.2358 -15.2358 -15.1552 -15.1552 -15.1237 -15.1237 -15.0986 -15.0986 -15.0983 -15.0983 -15.0545 -15.0545 -15.0373 -15.0373 -15.0290 -15.0290 -6.4556 -6.4556 -6.4167 -6.4167 -6.3872 -6.3872 -6.3205 -6.3205 -4.1609 -4.1609 -4.1261 -4.1261 -4.0981 -4.0981 -4.0786 -4.0786 -3.9212 -3.9212 -3.9041 -3.9041 -3.8438 -3.8438 -3.6419 -3.6419 -3.0135 -3.0135 -2.9302 -2.9302 -2.8540 -2.8540 -2.6866 -2.6866 -2.6623 -2.6623 -2.5910 -2.5910 -2.5586 -2.5586 -2.5214 -2.5214 -2.4675 -2.4675 -2.3424 -2.3424 -2.2498 -2.2498 -2.1777 -2.1777 -2.1451 -2.1451 -2.1233 -2.1233 -2.1057 -2.1057 -2.0236 -2.0236 1.4345 1.4345 1.4703 1.4703 1.5518 1.5518 1.6156 1.6156 3.7293 3.7293 3.7964 3.7964 3.9438 3.9438 3.9839 3.9839 4.1043 4.1043 4.1377 4.1377 4.1678 4.1678 4.2136 4.2136 4.4667 4.4667 4.5047 4.5047 4.6049 4.6049 4.6267 4.6267 7.7677 7.7677 7.9298 7.9298 8.0384 8.0384 8.1452 8.1452 8.2230 8.2230 8.2826 8.2826 8.4167 8.4167 8.4572 8.4572 8.6213 8.6213 8.8367 8.8368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1607 ( 40407 PWs) bands (ev): -15.2207 -15.2207 -15.1836 -15.1836 -15.1160 -15.1160 -15.1035 -15.1035 -15.0832 -15.0832 -15.0656 -15.0656 -15.0325 -15.0325 -15.0272 -15.0272 -6.4403 -6.4403 -6.4062 -6.4062 -6.3901 -6.3901 -6.3427 -6.3427 -4.1639 -4.1639 -4.1295 -4.1295 -4.0968 -4.0968 -4.0853 -4.0853 -3.9401 -3.9401 -3.9262 -3.9262 -3.7664 -3.7664 -3.6761 -3.6761 -3.0230 -3.0230 -2.9486 -2.9486 -2.8240 -2.8240 -2.7403 -2.7403 -2.6046 -2.6046 -2.5762 -2.5762 -2.5582 -2.5582 -2.5092 -2.5092 -2.4523 -2.4523 -2.3254 -2.3254 -2.2565 -2.2565 -2.2232 -2.2232 -2.1716 -2.1716 -2.1231 -2.1231 -2.1028 -2.1028 -2.0006 -2.0006 1.4377 1.4377 1.4652 1.4652 1.5574 1.5574 1.5921 1.5921 3.7891 3.7891 3.8244 3.8244 4.0062 4.0062 4.0248 4.0248 4.0642 4.0642 4.0974 4.0974 4.1553 4.1553 4.1750 4.1750 4.4552 4.4552 4.4728 4.4728 4.6107 4.6107 4.6188 4.6188 7.7003 7.7003 7.7369 7.7369 8.0305 8.0305 8.0467 8.0467 8.3939 8.3939 8.4158 8.4158 8.5658 8.5658 8.6140 8.6140 8.6740 8.6740 8.7646 8.7646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1746-0.0000 ( 40370 PWs) bands (ev): -15.2173 -15.2173 -15.1737 -15.1737 -15.1299 -15.1299 -15.1262 -15.1262 -15.0658 -15.0658 -15.0515 -15.0515 -15.0420 -15.0420 -15.0259 -15.0259 -6.4506 -6.4506 -6.4257 -6.4257 -6.3684 -6.3684 -6.3358 -6.3358 -4.1732 -4.1732 -4.1494 -4.1494 -4.0934 -4.0934 -4.0494 -4.0494 -3.9353 -3.9353 -3.8608 -3.8608 -3.8174 -3.8174 -3.6935 -3.6935 -3.0031 -3.0031 -2.9235 -2.9235 -2.8436 -2.8436 -2.6948 -2.6948 -2.6539 -2.6539 -2.6296 -2.6296 -2.5732 -2.5732 -2.5438 -2.5438 -2.4028 -2.4028 -2.3391 -2.3391 -2.2598 -2.2598 -2.2129 -2.2129 -2.1626 -2.1626 -2.1355 -2.1355 -2.0693 -2.0693 -2.0124 -2.0124 1.4355 1.4355 1.4581 1.4581 1.5568 1.5568 1.5941 1.5941 3.8351 3.8351 3.8432 3.8432 3.9336 3.9336 3.9516 3.9516 4.1345 4.1345 4.1596 4.1596 4.1856 4.1856 4.2244 4.2244 4.4387 4.4387 4.5014 4.5014 4.5223 4.5223 4.5777 4.5777 7.9678 7.9678 8.0014 8.0014 8.0115 8.0115 8.1068 8.1068 8.1886 8.1886 8.2848 8.2848 8.4230 8.4230 8.5150 8.5150 8.6829 8.6829 8.7172 8.7172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1746 0.1607 ( 40371 PWs) bands (ev): -15.2042 -15.2042 -15.1772 -15.1772 -15.1461 -15.1461 -15.1315 -15.1315 -15.0574 -15.0574 -15.0476 -15.0476 -15.0393 -15.0393 -15.0290 -15.0290 -6.4308 -6.4308 -6.4061 -6.4061 -6.3857 -6.3857 -6.3572 -6.3572 -4.1788 -4.1788 -4.1595 -4.1595 -4.1088 -4.1088 -4.0711 -4.0711 -3.8986 -3.8986 -3.8446 -3.8446 -3.7979 -3.7979 -3.7228 -3.7228 -2.9988 -2.9988 -2.9532 -2.9532 -2.7975 -2.7975 -2.7111 -2.7111 -2.6631 -2.6631 -2.6303 -2.6303 -2.5353 -2.5353 -2.4797 -2.4797 -2.4247 -2.4247 -2.3532 -2.3532 -2.2969 -2.2969 -2.2549 -2.2549 -2.1579 -2.1579 -2.1187 -2.1187 -2.0662 -2.0662 -2.0089 -2.0089 1.4427 1.4427 1.4604 1.4604 1.5565 1.5565 1.5775 1.5775 3.8665 3.8665 3.8982 3.8982 3.9604 3.9604 4.0391 4.0391 4.0876 4.0876 4.1091 4.1091 4.1381 4.1381 4.1752 4.1752 4.4392 4.4392 4.4664 4.4664 4.5539 4.5539 4.5768 4.5768 7.9034 7.9034 7.9269 7.9269 7.9946 7.9946 8.1387 8.1387 8.2318 8.2318 8.4125 8.4125 8.4601 8.4601 8.5628 8.5629 8.6457 8.6457 8.7264 8.7265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 40402 PWs) bands (ev): -15.1357 -15.1357 -15.1357 -15.1357 -15.1177 -15.1177 -15.1177 -15.1177 -15.0732 -15.0732 -15.0732 -15.0732 -15.0666 -15.0666 -15.0666 -15.0666 -6.4204 -6.4204 -6.4204 -6.4204 -6.3960 -6.3960 -6.3960 -6.3960 -4.1432 -4.1432 -4.1432 -4.1432 -4.0798 -4.0798 -4.0798 -4.0798 -4.0286 -4.0286 -4.0286 -4.0286 -3.8147 -3.8147 -3.8147 -3.8147 -2.9772 -2.9772 -2.9772 -2.9772 -2.8103 -2.8103 -2.8103 -2.8103 -2.6307 -2.6307 -2.6307 -2.6307 -2.5069 -2.5069 -2.5069 -2.5069 -2.3825 -2.3825 -2.3825 -2.3825 -2.3172 -2.3172 -2.3172 -2.3172 -2.1582 -2.1582 -2.1582 -2.1582 -2.0990 -2.0990 -2.0990 -2.0990 1.3533 1.3533 1.3533 1.3533 1.6880 1.6880 1.6880 1.6880 3.8442 3.8442 3.8442 3.8442 3.9235 3.9235 3.9235 3.9235 4.1986 4.1986 4.1986 4.1986 4.2997 4.2997 4.2997 4.2997 4.4253 4.4253 4.4253 4.4253 4.6889 4.6889 4.6889 4.6889 7.8715 7.8715 7.8715 7.8715 8.0824 8.0824 8.0824 8.0824 8.1765 8.1765 8.1765 8.1765 8.5209 8.5209 8.5209 8.5209 8.9690 8.9691 8.9691 8.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1607 ( 40344 PWs) bands (ev): -15.1341 -15.1341 -15.1341 -15.1341 -15.1193 -15.1193 -15.1193 -15.1193 -15.0731 -15.0731 -15.0731 -15.0731 -15.0666 -15.0666 -15.0666 -15.0666 -6.4219 -6.4219 -6.4219 -6.4219 -6.3933 -6.3933 -6.3930 -6.3930 -4.1830 -4.1830 -4.1442 -4.1442 -4.0842 -4.0842 -4.0670 -4.0670 -3.9941 -3.9941 -3.9672 -3.9672 -3.8486 -3.8486 -3.8472 -3.8472 -3.0404 -3.0404 -2.9978 -2.9978 -2.7920 -2.7920 -2.6875 -2.6875 -2.6165 -2.6165 -2.5928 -2.5928 -2.5142 -2.5142 -2.5124 -2.5124 -2.4562 -2.4562 -2.4511 -2.4511 -2.4100 -2.4100 -2.3711 -2.3711 -2.1210 -2.1210 -2.1070 -2.1070 -2.0515 -2.0515 -2.0284 -2.0284 1.3390 1.3390 1.3399 1.3399 1.6941 1.6941 1.6942 1.6942 3.8084 3.8084 3.8128 3.8128 4.0451 4.0451 4.0454 4.0454 4.1396 4.1396 4.1568 4.1568 4.2430 4.2430 4.2461 4.2461 4.4373 4.4373 4.4571 4.4571 4.6814 4.6814 4.6866 4.6866 7.8156 7.8156 7.8206 7.8206 7.8864 7.8864 7.8945 7.8945 8.5098 8.5098 8.5167 8.5167 8.7264 8.7264 8.7464 8.7464 8.9069 8.9069 8.9631 8.9631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1746 0.0000 ( 40322 PWs) bands (ev): -15.1315 -15.1315 -15.1315 -15.1315 -15.1225 -15.1225 -15.1225 -15.1225 -15.0712 -15.0712 -15.0712 -15.0712 -15.0680 -15.0680 -15.0680 -15.0680 -6.4187 -6.4187 -6.4187 -6.4187 -6.4010 -6.4010 -6.4010 -6.4010 -4.1230 -4.1230 -4.1230 -4.1230 -4.0730 -4.0730 -4.0730 -4.0730 -3.9939 -3.9939 -3.9939 -3.9939 -3.8639 -3.8639 -3.8639 -3.8639 -2.9091 -2.9091 -2.9091 -2.9091 -2.7966 -2.7966 -2.7966 -2.7966 -2.7012 -2.7012 -2.7012 -2.7012 -2.5493 -2.5493 -2.5493 -2.5493 -2.4067 -2.4067 -2.4067 -2.4067 -2.3239 -2.3239 -2.3239 -2.3239 -2.1584 -2.1584 -2.1584 -2.1584 -2.0646 -2.0646 -2.0646 -2.0646 1.4463 1.4463 1.4463 1.4463 1.6169 1.6169 1.6169 1.6169 3.8763 3.8763 3.8763 3.8763 3.9150 3.9150 3.9150 3.9150 4.2183 4.2183 4.2183 4.2183 4.3035 4.3035 4.3035 4.3035 4.4578 4.4578 4.4578 4.4578 4.6092 4.6092 4.6092 4.6092 7.9230 7.9230 7.9230 7.9230 8.0965 8.0965 8.0965 8.0965 8.2585 8.2585 8.2585 8.2585 8.5491 8.5491 8.5491 8.5491 8.7931 8.7931 8.7931 8.7931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1746 0.1607 ( 40346 PWs) bands (ev): -15.1305 -15.1305 -15.1305 -15.1305 -15.1232 -15.1232 -15.1232 -15.1232 -15.0714 -15.0714 -15.0714 -15.0714 -15.0681 -15.0681 -15.0681 -15.0681 -6.4180 -6.4180 -6.4165 -6.4165 -6.4018 -6.4018 -6.4005 -6.4005 -4.1389 -4.1389 -4.1121 -4.1121 -4.0735 -4.0735 -4.0667 -4.0667 -3.9793 -3.9793 -3.9653 -3.9653 -3.8920 -3.8920 -3.8839 -3.8839 -2.9646 -2.9646 -2.9381 -2.9381 -2.7871 -2.7871 -2.7662 -2.7662 -2.6786 -2.6786 -2.5949 -2.5949 -2.5797 -2.5797 -2.5461 -2.5461 -2.4585 -2.4585 -2.4313 -2.4313 -2.4106 -2.4106 -2.3504 -2.3504 -2.1299 -2.1299 -2.0954 -2.0954 -2.0439 -2.0439 -2.0301 -2.0301 1.4361 1.4361 1.4387 1.4387 1.6148 1.6148 1.6159 1.6159 3.8828 3.8828 3.8851 3.8851 4.0105 4.0105 4.0162 4.0162 4.1644 4.1644 4.1701 4.1701 4.2202 4.2202 4.2288 4.2288 4.4783 4.4783 4.4816 4.4816 4.6085 4.6085 4.6124 4.6124 7.9321 7.9321 7.9408 7.9408 8.0407 8.0407 8.0473 8.0473 8.3139 8.3139 8.3203 8.3203 8.5195 8.5195 8.5361 8.5361 8.9020 8.9020 8.9136 8.9137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9583 ev ! total energy = -414.39502534 Ry Harris-Foulkes estimate = -414.39502534 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.55026546 Ry hartree contribution = 64.31790298 Ry xc contribution = -86.09256001 Ry ewald contribution = -341.07010285 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CsC.save init_run : 5.92s CPU 6.12s WALL ( 1 calls) electrons : 201.45s CPU 204.99s WALL ( 1 calls) Called by init_run: wfcinit : 4.87s CPU 5.00s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 173.94s CPU 177.30s WALL ( 11 calls) sum_band : 19.28s CPU 19.41s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.13s WALL ( 12 calls) newd : 8.37s CPU 8.38s WALL ( 12 calls) mix_rho : 0.14s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.98s CPU 0.94s WALL ( 276 calls) cegterg : 153.76s CPU 156.99s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.21s WALL ( 132 calls) addusdens : 0.14s CPU 0.15s WALL ( 11 calls) Called by *egterg: h_psi : 108.65s CPU 109.74s WALL ( 686 calls) s_psi : 9.09s CPU 9.13s WALL ( 686 calls) g_psi : 0.18s CPU 0.22s WALL ( 542 calls) cdiaghg : 19.38s CPU 19.44s WALL ( 674 calls) cegterg:over : 7.73s CPU 7.77s WALL ( 542 calls) cegterg:upda : 7.06s CPU 7.00s WALL ( 542 calls) cegterg:last : 2.30s CPU 2.32s WALL ( 132 calls) cdiaghg:chol : 0.94s CPU 0.93s WALL ( 674 calls) cdiaghg:inve : 0.67s CPU 0.69s WALL ( 674 calls) cdiaghg:para : 1.42s CPU 1.41s WALL ( 1348 calls) Called by h_psi: h_psi:vloc : 79.68s CPU 80.57s WALL ( 686 calls) h_psi:vnl : 28.44s CPU 28.64s WALL ( 686 calls) add_vuspsi : 15.54s CPU 15.70s WALL ( 686 calls) General routines calbec : 17.15s CPU 17.22s WALL ( 818 calls) fft : 0.32s CPU 0.33s WALL ( 356 calls) ffts : 0.08s CPU 0.09s WALL ( 92 calls) fftw : 89.04s CPU 89.86s WALL ( 223636 calls) interpolate : 0.18s CPU 0.18s WALL ( 92 calls) Parallel routines fft_scatter : 42.40s CPU 42.64s WALL ( 224084 calls) PWSCF : 3m37.65s CPU 3m43.96s WALL This run was terminated on: 5:58:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=