Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 130 70 19 8108 3188 457 Max 132 71 20 8110 3221 463 Sum 4697 2533 689 291941 115293 16551 bravais-lattice index = 14 lattice parameter (alat) = 12.5045 a.u. unit-cell volume = 2924.7232 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 44.0000 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)= 12.504525 celldm(2)= 1.156195 celldm(3)= 1.293755 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 1.156195 0.000000 ) a(3) = ( 0.000000 0.000000 1.293755 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.864906 -0.000000 ) b(3) = ( 0.000000 0.000000 0.772944 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5780975 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5780975 ) ( 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 =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 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 = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5780975 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5780975 ) ( 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 0.2576479), wk = 0.0555556 k( 3) = ( 0.0000000 0.2883020 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2883020 0.2576479), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2576479), wk = 0.1111111 k( 7) = ( 0.2500000 0.2883020 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2883020 0.2576479), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2576479), wk = 0.0555556 k( 11) = ( -0.5000000 0.2883020 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2883020 0.2576479), 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: 291941 G-vectors FFT dimensions: ( 72, 90, 96) Smooth grid: 115293 G-vectors FFT dimensions: ( 54, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.94 Mb ( 824, 154) NL pseudopotentials 2.62 Mb ( 412, 416) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 8110) G-vector shells 0.03 Mb ( 4041) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.75 Mb ( 824, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.96 Mb ( 416, 2, 154) Arrays for rho mixing 2.37 Mb ( 19440, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 127.90819, renormalised to 128.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 19.5 secs total energy = -579.93003774 Ry Harris-Foulkes estimate = -583.31089511 Ry estimated scf accuracy < 4.76822750 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 3.2 total cpu time spent up to now is 32.4 secs total energy = -580.41783198 Ry Harris-Foulkes estimate = -582.72792711 Ry estimated scf accuracy < 4.68973866 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 42.8 secs total energy = -581.46271261 Ry Harris-Foulkes estimate = -581.81574549 Ry estimated scf accuracy < 0.84040095 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-04, avg # of iterations = 3.0 total cpu time spent up to now is 53.8 secs total energy = -581.61868031 Ry Harris-Foulkes estimate = -581.64225515 Ry estimated scf accuracy < 0.04952482 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 4.8 total cpu time spent up to now is 68.2 secs total energy = -581.62923477 Ry Harris-Foulkes estimate = -581.63281005 Ry estimated scf accuracy < 0.00741446 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-06, avg # of iterations = 4.6 total cpu time spent up to now is 82.0 secs total energy = -581.63063702 Ry Harris-Foulkes estimate = -581.63190377 Ry estimated scf accuracy < 0.00294228 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 3.8 total cpu time spent up to now is 94.0 secs total energy = -581.63125590 Ry Harris-Foulkes estimate = -581.63129889 Ry estimated scf accuracy < 0.00010332 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 2.1 total cpu time spent up to now is 104.8 secs total energy = -581.63127960 Ry Harris-Foulkes estimate = -581.63127930 Ry estimated scf accuracy < 0.00000122 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-10, avg # of iterations = 4.0 total cpu time spent up to now is 118.8 secs total energy = -581.63128030 Ry Harris-Foulkes estimate = -581.63128032 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 129.5 secs total energy = -581.63128035 Ry Harris-Foulkes estimate = -581.63128035 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 141.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14443 PWs) bands (ev): -23.1052 -23.1052 -23.0982 -23.0982 -23.0578 -23.0578 -23.0527 -23.0527 -17.2492 -17.2492 -17.2171 -17.2171 -17.1952 -17.1952 -17.1643 -17.1643 -15.6609 -15.6609 -15.6284 -15.6284 -15.5911 -15.5911 -15.5759 -15.5759 -14.8436 -14.8436 -14.8405 -14.8405 -14.7954 -14.7954 -14.7952 -14.7952 -8.5928 -8.5928 -8.5927 -8.5927 -8.5150 -8.5150 -8.5062 -8.5062 -7.9403 -7.9403 -7.9248 -7.9248 -7.7930 -7.7930 -7.7528 -7.7528 -7.1546 -7.1546 -7.1243 -7.1243 -7.0445 -7.0445 -6.9705 -6.9705 -6.9430 -6.9430 -6.8663 -6.8663 -6.7588 -6.7588 -6.7519 -6.7519 -3.8625 -3.8625 -3.8099 -3.8099 -3.7825 -3.7825 -3.5937 -3.5937 -3.5567 -3.5567 -3.4080 -3.4080 -3.1912 -3.1912 -3.1845 -3.1845 -1.9385 -1.9385 -1.8687 -1.8687 -1.8669 -1.8669 -1.8554 -1.8554 -1.6486 -1.6486 -1.5129 -1.5129 -1.4748 -1.4748 -1.4568 -1.4568 -1.4312 -1.4312 -1.3748 -1.3748 -1.3093 -1.3093 -1.2729 -1.2729 -1.2717 -1.2717 -1.1826 -1.1826 -0.7105 -0.7105 -0.6617 -0.6617 0.2077 0.2077 0.3399 0.3399 0.6310 0.6310 0.6347 0.6347 1.2905 1.2905 1.3173 1.3173 1.4623 1.4623 1.4715 1.4715 6.0279 6.0279 7.0602 7.0602 7.2599 7.2599 7.3474 7.3474 7.4601 7.4601 7.4801 7.4801 7.5653 7.5653 7.6474 7.6474 7.7033 7.7033 7.7487 7.7487 7.8271 7.8271 7.8373 7.8373 8.4638 8.4638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2576 ( 14394 PWs) bands (ev): -23.1051 -23.1051 -23.0983 -23.0983 -23.0578 -23.0578 -23.0527 -23.0527 -17.2452 -17.2452 -17.2100 -17.2100 -17.2014 -17.2014 -17.1715 -17.1715 -15.6401 -15.6401 -15.6164 -15.6164 -15.6025 -15.6025 -15.5901 -15.5901 -14.8453 -14.8453 -14.8394 -14.8394 -14.8022 -14.8022 -14.7933 -14.7933 -8.5763 -8.5763 -8.5710 -8.5710 -8.5317 -8.5317 -8.5301 -8.5301 -7.9429 -7.9429 -7.9152 -7.9152 -7.7919 -7.7919 -7.7572 -7.7572 -7.1549 -7.1549 -7.1242 -7.1242 -7.0410 -7.0410 -6.9751 -6.9751 -6.9383 -6.9383 -6.8742 -6.8742 -6.7575 -6.7575 -6.7530 -6.7530 -3.9251 -3.9251 -3.8034 -3.8034 -3.7152 -3.7152 -3.6003 -3.6003 -3.4741 -3.4741 -3.3923 -3.3923 -3.2036 -3.2036 -3.1842 -3.1842 -2.0160 -2.0160 -1.9693 -1.9693 -1.8580 -1.8580 -1.8503 -1.8503 -1.6923 -1.6923 -1.6230 -1.6230 -1.5791 -1.5791 -1.3728 -1.3728 -1.3436 -1.3436 -1.3366 -1.3366 -1.2878 -1.2878 -1.2638 -1.2638 -1.1985 -1.1985 -1.1060 -1.1060 -0.8049 -0.8049 -0.7363 -0.7363 0.2961 0.2961 0.4128 0.4128 0.5170 0.5170 0.6261 0.6261 1.3558 1.3558 1.4075 1.4075 1.4425 1.4425 1.4664 1.4664 6.2280 6.2280 6.9523 6.9523 7.0827 7.0827 7.2302 7.2302 7.2842 7.2842 7.2852 7.2852 7.5332 7.5332 7.6231 7.6231 7.6559 7.6559 7.7493 7.7493 7.9843 7.9843 8.2578 8.2578 8.4053 8.4053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2883-0.0000 ( 14394 PWs) bands (ev): -23.0935 -23.0935 -23.0869 -23.0869 -23.0698 -23.0698 -23.0641 -23.0641 -17.2412 -17.2412 -17.2251 -17.2251 -17.1875 -17.1875 -17.1720 -17.1720 -15.6528 -15.6528 -15.6365 -15.6365 -15.5874 -15.5874 -15.5797 -15.5797 -14.8428 -14.8428 -14.8413 -14.8413 -14.7953 -14.7953 -14.7952 -14.7952 -8.5922 -8.5922 -8.5918 -8.5918 -8.5128 -8.5128 -8.5083 -8.5083 -7.8850 -7.8850 -7.8633 -7.8633 -7.8100 -7.8100 -7.7752 -7.7752 -7.0871 -7.0871 -7.0667 -7.0667 -7.0232 -7.0232 -6.9800 -6.9800 -6.9354 -6.9354 -6.8939 -6.8939 -6.8843 -6.8843 -6.8769 -6.8769 -3.8497 -3.8497 -3.8254 -3.8254 -3.6491 -3.6491 -3.5165 -3.5165 -3.4892 -3.4892 -3.4386 -3.4386 -3.3508 -3.3508 -3.2867 -3.2867 -1.8789 -1.8789 -1.8663 -1.8663 -1.8652 -1.8652 -1.8414 -1.8414 -1.5763 -1.5763 -1.4828 -1.4828 -1.4632 -1.4632 -1.4405 -1.4405 -1.4108 -1.4108 -1.3791 -1.3791 -1.3610 -1.3610 -1.3388 -1.3388 -1.2779 -1.2779 -1.2487 -1.2487 -0.7001 -0.7001 -0.6758 -0.6758 0.2397 0.2397 0.3053 0.3053 0.6325 0.6325 0.6341 0.6341 1.3362 1.3362 1.3589 1.3589 1.4259 1.4259 1.4309 1.4309 6.4255 6.4255 7.0966 7.0966 7.2191 7.2191 7.2270 7.2270 7.4087 7.4087 7.5232 7.5232 7.5783 7.5783 7.7074 7.7074 7.7362 7.7362 7.7756 7.7756 7.9430 7.9430 8.0121 8.0121 8.2197 8.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2883 0.2576 ( 14419 PWs) bands (ev): -23.0933 -23.0933 -23.0870 -23.0870 -23.0697 -23.0697 -23.0642 -23.0642 -17.2364 -17.2364 -17.2188 -17.2188 -17.1940 -17.1940 -17.1790 -17.1790 -15.6340 -15.6340 -15.6221 -15.6221 -15.5996 -15.5996 -15.5934 -15.5934 -14.8438 -14.8438 -14.8409 -14.8409 -14.8000 -14.8000 -14.7955 -14.7955 -8.5745 -8.5745 -8.5712 -8.5712 -8.5311 -8.5311 -8.5301 -8.5301 -7.8852 -7.8852 -7.8578 -7.8578 -7.8100 -7.8100 -7.7782 -7.7782 -7.0877 -7.0877 -7.0657 -7.0657 -7.0182 -7.0182 -6.9728 -6.9728 -6.9427 -6.9427 -6.9012 -6.9012 -6.8857 -6.8857 -6.8766 -6.8766 -3.8918 -3.8918 -3.8329 -3.8329 -3.5976 -3.5976 -3.5008 -3.5008 -3.4550 -3.4550 -3.4074 -3.4074 -3.3381 -3.3381 -3.2922 -3.2922 -1.9729 -1.9729 -1.9523 -1.9523 -1.8584 -1.8584 -1.8538 -1.8538 -1.6035 -1.6035 -1.5521 -1.5521 -1.5272 -1.5272 -1.4327 -1.4327 -1.4137 -1.4137 -1.3598 -1.3598 -1.3232 -1.3232 -1.2990 -1.2990 -1.1748 -1.1748 -1.1339 -1.1339 -0.7908 -0.7908 -0.7557 -0.7557 0.3299 0.3299 0.3884 0.3884 0.5403 0.5403 0.5944 0.5944 1.3743 1.3743 1.4145 1.4145 1.4261 1.4261 1.4519 1.4519 6.5917 6.5917 7.1186 7.1186 7.2035 7.2035 7.2428 7.2428 7.2741 7.2741 7.4028 7.4028 7.4538 7.4538 7.5267 7.5267 7.6451 7.6451 7.6881 7.6881 7.9074 7.9074 8.3840 8.3840 8.4902 8.4902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14394 PWs) bands (ev): -23.1041 -23.1041 -23.0991 -23.0991 -23.0571 -23.0571 -23.0534 -23.0534 -17.2426 -17.2426 -17.2086 -17.2086 -17.2046 -17.2046 -17.1712 -17.1712 -15.6519 -15.6519 -15.6195 -15.6195 -15.6024 -15.6024 -15.5824 -15.5824 -14.8388 -14.8388 -14.8321 -14.8321 -14.8051 -14.8051 -14.7998 -14.7998 -8.5906 -8.5906 -8.5708 -8.5708 -8.5290 -8.5290 -8.5165 -8.5165 -7.9418 -7.9418 -7.9306 -7.9306 -7.7847 -7.7847 -7.7548 -7.7548 -7.1589 -7.1589 -7.1384 -7.1384 -7.0278 -7.0278 -6.9748 -6.9748 -6.9329 -6.9329 -6.8800 -6.8800 -6.7554 -6.7554 -6.7501 -6.7501 -3.8058 -3.8058 -3.7604 -3.7604 -3.7235 -3.7235 -3.6209 -3.6209 -3.5872 -3.5872 -3.4516 -3.4516 -3.1947 -3.1947 -3.1911 -3.1911 -1.9486 -1.9486 -1.9366 -1.9366 -1.8747 -1.8747 -1.8529 -1.8529 -1.6166 -1.6166 -1.5015 -1.5015 -1.4291 -1.4291 -1.4194 -1.4194 -1.3640 -1.3640 -1.3320 -1.3320 -1.3161 -1.3161 -1.2861 -1.2861 -1.2844 -1.2844 -1.1160 -1.1160 -0.7982 -0.7982 -0.7628 -0.7628 0.2500 0.2500 0.3653 0.3653 0.5274 0.5274 0.5850 0.5850 1.2838 1.2838 1.2914 1.2914 1.4441 1.4441 1.4491 1.4491 6.2494 6.2494 6.9132 6.9132 7.1779 7.1779 7.2307 7.2307 7.3529 7.3529 7.5403 7.5403 7.5848 7.5848 7.6349 7.6349 7.7842 7.7842 7.8389 7.8389 7.9656 7.9656 8.0962 8.0962 8.3688 8.3688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2576 ( 14416 PWs) bands (ev): -23.1040 -23.1040 -23.0992 -23.0992 -23.0570 -23.0570 -23.0535 -23.0535 -17.2400 -17.2400 -17.2093 -17.2093 -17.2034 -17.2034 -17.1761 -17.1761 -15.6359 -15.6359 -15.6117 -15.6117 -15.6092 -15.6092 -15.5932 -15.5932 -14.8405 -14.8405 -14.8315 -14.8315 -14.8098 -14.8098 -14.7992 -14.7992 -8.5763 -8.5763 -8.5604 -8.5604 -8.5387 -8.5387 -8.5349 -8.5349 -7.9416 -7.9416 -7.9218 -7.9218 -7.7856 -7.7856 -7.7590 -7.7590 -7.1592 -7.1592 -7.1383 -7.1383 -7.0268 -7.0268 -6.9790 -6.9790 -6.9283 -6.9283 -6.8846 -6.8846 -6.7545 -6.7545 -6.7506 -6.7506 -3.8664 -3.8664 -3.7523 -3.7523 -3.6662 -3.6662 -3.5814 -3.5814 -3.5329 -3.5329 -3.4711 -3.4711 -3.2064 -3.2064 -3.1936 -3.1936 -2.0003 -2.0003 -1.9430 -1.9430 -1.8987 -1.8987 -1.8439 -1.8439 -1.6731 -1.6731 -1.6028 -1.6028 -1.5073 -1.5073 -1.3697 -1.3697 -1.3602 -1.3602 -1.3120 -1.3120 -1.2887 -1.2887 -1.2742 -1.2742 -1.1495 -1.1495 -1.0785 -1.0785 -0.8827 -0.8827 -0.8000 -0.8000 0.3195 0.3195 0.3849 0.3849 0.4747 0.4747 0.5461 0.5461 1.3556 1.3556 1.3804 1.3804 1.4294 1.4294 1.4365 1.4365 6.4275 6.4275 6.9572 6.9572 7.1474 7.1474 7.1893 7.1893 7.2770 7.2770 7.3831 7.3831 7.5998 7.5998 7.6150 7.6150 7.6185 7.6185 7.7746 7.7746 7.8696 7.8696 8.2646 8.2646 8.3417 8.3417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2883-0.0000 ( 14400 PWs) bands (ev): -23.0924 -23.0924 -23.0878 -23.0878 -23.0689 -23.0689 -23.0649 -23.0649 -17.2341 -17.2341 -17.2172 -17.2172 -17.1963 -17.1963 -17.1796 -17.1796 -15.6438 -15.6438 -15.6277 -15.6277 -15.5975 -15.5975 -15.5875 -15.5875 -14.8371 -14.8371 -14.8338 -14.8338 -14.8038 -14.8038 -14.8011 -14.8011 -8.5851 -8.5851 -8.5752 -8.5752 -8.5258 -8.5258 -8.5195 -8.5195 -7.8837 -7.8837 -7.8672 -7.8672 -7.8050 -7.8050 -7.7790 -7.7790 -7.0915 -7.0915 -7.0774 -7.0774 -7.0084 -7.0084 -6.9691 -6.9691 -6.9414 -6.9414 -6.9037 -6.9037 -6.8837 -6.8837 -6.8761 -6.8761 -3.7969 -3.7969 -3.7723 -3.7723 -3.6325 -3.6325 -3.5582 -3.5582 -3.4852 -3.4852 -3.4836 -3.4836 -3.3231 -3.3231 -3.2893 -3.2893 -1.9105 -1.9105 -1.9000 -1.9000 -1.8803 -1.8803 -1.8536 -1.8536 -1.5526 -1.5526 -1.4627 -1.4627 -1.4549 -1.4549 -1.3926 -1.3926 -1.3889 -1.3889 -1.3605 -1.3605 -1.3523 -1.3523 -1.3131 -1.3131 -1.2665 -1.2665 -1.1646 -1.1646 -0.7929 -0.7929 -0.7752 -0.7752 0.2783 0.2783 0.3356 0.3356 0.5415 0.5415 0.5705 0.5705 1.3270 1.3270 1.3377 1.3377 1.4067 1.4067 1.4160 1.4160 6.5964 6.5964 7.0456 7.0456 7.1354 7.1354 7.1780 7.1780 7.4390 7.4390 7.4994 7.4994 7.6017 7.6017 7.6540 7.6540 7.7310 7.7310 7.8133 7.8133 8.0891 8.0891 8.1979 8.1979 8.3825 8.3825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2883 0.2576 ( 14418 PWs) bands (ev): -23.0923 -23.0923 -23.0879 -23.0879 -23.0689 -23.0689 -23.0650 -23.0650 -17.2309 -17.2309 -17.2126 -17.2126 -17.2010 -17.2010 -17.1845 -17.1845 -15.6297 -15.6297 -15.6176 -15.6176 -15.6053 -15.6053 -15.5973 -15.5973 -14.8382 -14.8382 -14.8337 -14.8337 -14.8072 -14.8072 -14.8019 -14.8019 -8.5710 -8.5710 -8.5629 -8.5629 -8.5377 -8.5377 -8.5358 -8.5358 -7.8829 -7.8829 -7.8630 -7.8630 -7.8056 -7.8056 -7.7817 -7.7817 -7.0919 -7.0919 -7.0769 -7.0769 -7.0066 -7.0066 -6.9663 -6.9663 -6.9444 -6.9444 -6.9081 -6.9081 -6.8831 -6.8831 -6.8752 -6.8752 -3.8367 -3.8367 -3.7799 -3.7799 -3.5864 -3.5864 -3.5105 -3.5105 -3.4804 -3.4804 -3.4765 -3.4765 -3.3143 -3.3143 -3.2913 -3.2913 -1.9624 -1.9624 -1.9298 -1.9298 -1.8820 -1.8820 -1.8523 -1.8523 -1.5959 -1.5959 -1.5366 -1.5366 -1.4829 -1.4829 -1.4194 -1.4194 -1.3950 -1.3950 -1.3485 -1.3485 -1.3363 -1.3363 -1.3098 -1.3098 -1.1264 -1.1264 -1.0956 -1.0956 -0.8639 -0.8639 -0.8219 -0.8219 0.3417 0.3417 0.3753 0.3753 0.4842 0.4842 0.5201 0.5201 1.3729 1.3729 1.3898 1.3898 1.4183 1.4183 1.4258 1.4258 6.7250 6.7250 7.1002 7.1002 7.1778 7.1778 7.2518 7.2518 7.3388 7.3388 7.4177 7.4177 7.5230 7.5230 7.5672 7.5672 7.6610 7.6610 7.7252 7.7252 7.9263 7.9263 8.2825 8.2825 8.3666 8.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14410 PWs) bands (ev): -23.1015 -23.1015 -23.1015 -23.1015 -23.0552 -23.0552 -23.0552 -23.0552 -17.2249 -17.2249 -17.2249 -17.2249 -17.1892 -17.1892 -17.1892 -17.1892 -15.6282 -15.6282 -15.6282 -15.6282 -15.6000 -15.6000 -15.6000 -15.6000 -14.8235 -14.8235 -14.8235 -14.8235 -14.8149 -14.8149 -14.8149 -14.8149 -8.5626 -8.5626 -8.5626 -8.5626 -8.5411 -8.5411 -8.5411 -8.5411 -7.9398 -7.9398 -7.9398 -7.9398 -7.7666 -7.7666 -7.7666 -7.7666 -7.1575 -7.1575 -7.1575 -7.1575 -6.9953 -6.9953 -6.9953 -6.9953 -6.9084 -6.9084 -6.9084 -6.9084 -6.7500 -6.7500 -6.7500 -6.7500 -3.7433 -3.7433 -3.7433 -3.7433 -3.6226 -3.6226 -3.6226 -3.6226 -3.5745 -3.5745 -3.5745 -3.5745 -3.1979 -3.1979 -3.1979 -3.1979 -1.9602 -1.9602 -1.9602 -1.9602 -1.8763 -1.8763 -1.8763 -1.8763 -1.5536 -1.5536 -1.5536 -1.5536 -1.3982 -1.3982 -1.3982 -1.3982 -1.3262 -1.3262 -1.3262 -1.3262 -1.3123 -1.3123 -1.3123 -1.3123 -1.0370 -1.0370 -1.0370 -1.0370 -0.9603 -0.9603 -0.9603 -0.9603 0.3485 0.3485 0.3485 0.3485 0.4748 0.4748 0.4748 0.4748 1.2655 1.2655 1.2655 1.2655 1.4320 1.4320 1.4320 1.4320 6.6600 6.6600 6.6600 6.6600 7.0671 7.0671 7.0671 7.0671 7.5179 7.5179 7.5179 7.5179 7.7060 7.7060 7.7060 7.7060 7.7346 7.7346 7.7346 7.7346 8.1747 8.1747 8.1747 8.1747 8.4330 8.4330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2576 ( 14474 PWs) bands (ev): -23.1015 -23.1015 -23.1015 -23.1015 -23.0552 -23.0552 -23.0552 -23.0552 -17.2258 -17.2258 -17.2258 -17.2258 -17.1889 -17.1889 -17.1889 -17.1889 -15.6237 -15.6237 -15.6237 -15.6237 -15.6018 -15.6018 -15.6018 -15.6018 -14.8264 -14.8264 -14.8264 -14.8264 -14.8144 -14.8144 -14.8144 -14.8144 -8.5624 -8.5624 -8.5624 -8.5624 -8.5433 -8.5433 -8.5433 -8.5433 -7.9344 -7.9344 -7.9344 -7.9344 -7.7700 -7.7700 -7.7700 -7.7700 -7.1576 -7.1576 -7.1576 -7.1576 -6.9976 -6.9976 -6.9976 -6.9976 -6.9069 -6.9069 -6.9069 -6.9069 -6.7497 -6.7497 -6.7497 -6.7497 -3.7427 -3.7427 -3.7427 -3.7427 -3.5914 -3.5914 -3.5914 -3.5914 -3.5775 -3.5775 -3.5775 -3.5775 -3.2061 -3.2061 -3.2061 -3.2061 -1.9689 -1.9689 -1.9689 -1.9689 -1.8569 -1.8569 -1.8569 -1.8569 -1.6387 -1.6387 -1.6387 -1.6387 -1.3907 -1.3907 -1.3907 -1.3907 -1.3388 -1.3388 -1.3388 -1.3388 -1.2887 -1.2887 -1.2887 -1.2887 -1.0331 -1.0331 -1.0331 -1.0331 -0.9548 -0.9548 -0.9548 -0.9548 0.3560 0.3560 0.3560 0.3560 0.4461 0.4461 0.4461 0.4461 1.3444 1.3444 1.3444 1.3444 1.4212 1.4212 1.4212 1.4212 6.7668 6.7668 6.7668 6.7668 7.2596 7.2596 7.2596 7.2596 7.3382 7.3382 7.3382 7.3382 7.6396 7.6396 7.6396 7.6396 7.6848 7.6848 7.6848 7.6848 8.0388 8.0388 8.0388 8.0388 8.2996 8.2996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2883 0.0000 ( 14396 PWs) bands (ev): -23.0900 -23.0900 -23.0900 -23.0900 -23.0669 -23.0669 -23.0669 -23.0669 -17.2160 -17.2160 -17.2160 -17.2160 -17.1982 -17.1982 -17.1982 -17.1982 -15.6212 -15.6212 -15.6212 -15.6212 -15.6071 -15.6071 -15.6070 -15.6070 -14.8214 -14.8214 -14.8213 -14.8213 -14.8171 -14.8171 -14.8170 -14.8170 -8.5571 -8.5571 -8.5566 -8.5566 -8.5464 -8.5464 -8.5461 -8.5461 -7.8809 -7.8809 -7.8727 -7.8727 -7.7950 -7.7950 -7.7876 -7.7876 -7.0959 -7.0959 -7.0862 -7.0862 -6.9788 -6.9788 -6.9787 -6.9787 -6.9290 -6.9290 -6.9283 -6.9283 -6.8843 -6.8843 -6.8740 -6.8740 -3.7080 -3.7080 -3.7064 -3.7064 -3.6230 -3.6230 -3.6210 -3.6210 -3.5076 -3.5076 -3.5067 -3.5067 -3.3018 -3.3018 -3.3014 -3.3014 -1.9296 -1.9296 -1.9212 -1.9212 -1.8885 -1.8885 -1.8810 -1.8810 -1.5055 -1.5055 -1.5029 -1.5029 -1.4192 -1.4192 -1.4179 -1.4179 -1.3479 -1.3479 -1.3408 -1.3408 -1.3346 -1.3346 -1.3261 -1.3261 -1.0268 -1.0268 -1.0228 -1.0228 -0.9886 -0.9886 -0.9835 -0.9835 0.3802 0.3802 0.3806 0.3806 0.4432 0.4432 0.4435 0.4435 1.3130 1.3130 1.3135 1.3135 1.3962 1.3962 1.3966 1.3966 6.8719 6.8719 6.8747 6.8747 7.0964 7.0964 7.0969 7.0969 7.5280 7.5280 7.5305 7.5305 7.6240 7.6240 7.6249 7.6249 7.8303 7.8303 7.8306 7.8306 8.0810 8.0810 8.0811 8.0811 8.5744 8.5762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2883 0.2576 ( 14416 PWs) bands (ev): -23.0900 -23.0900 -23.0900 -23.0900 -23.0669 -23.0669 -23.0669 -23.0669 -17.2166 -17.2166 -17.2166 -17.2166 -17.1982 -17.1982 -17.1982 -17.1982 -15.6182 -15.6182 -15.6182 -15.6182 -15.6073 -15.6073 -15.6072 -15.6072 -14.8234 -14.8234 -14.8234 -14.8234 -14.8174 -14.8174 -14.8174 -14.8174 -8.5568 -8.5568 -8.5567 -8.5567 -8.5474 -8.5474 -8.5472 -8.5472 -7.8779 -7.8779 -7.8708 -7.8708 -7.7963 -7.7963 -7.7899 -7.7899 -7.0958 -7.0958 -7.0869 -7.0869 -6.9817 -6.9817 -6.9811 -6.9811 -6.9271 -6.9271 -6.9268 -6.9268 -6.8823 -6.8823 -6.8727 -6.8727 -3.7100 -3.7100 -3.7079 -3.7079 -3.6278 -3.6278 -3.6245 -3.6245 -3.4849 -3.4849 -3.4844 -3.4844 -3.2983 -3.2983 -3.2982 -3.2982 -1.9342 -1.9342 -1.9267 -1.9267 -1.8789 -1.8789 -1.8711 -1.8711 -1.5618 -1.5618 -1.5604 -1.5604 -1.4212 -1.4212 -1.4204 -1.4204 -1.3653 -1.3653 -1.3579 -1.3579 -1.3243 -1.3243 -1.3178 -1.3178 -1.0167 -1.0167 -1.0113 -1.0113 -0.9769 -0.9769 -0.9710 -0.9710 0.3767 0.3767 0.3771 0.3771 0.4214 0.4214 0.4219 0.4219 1.3665 1.3665 1.3669 1.3669 1.4047 1.4047 1.4051 1.4051 6.9564 6.9564 6.9598 6.9598 7.2020 7.2020 7.2032 7.2032 7.4127 7.4127 7.4144 7.4144 7.5734 7.5734 7.5754 7.5754 7.8103 7.8103 7.8104 7.8104 8.0027 8.0027 8.0031 8.0031 8.5080 8.5082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6364 ev ! total energy = -581.63128035 Ry Harris-Foulkes estimate = -581.63128035 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -251.23446671 Ry hartree contribution = 173.13433622 Ry xc contribution = -183.65458635 Ry ewald contribution = -319.87656352 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file RbC2N3.save init_run : 10.36s CPU 6.21s WALL ( 1 calls) electrons : 195.62s CPU 133.70s WALL ( 1 calls) Called by init_run: wfcinit : 8.46s CPU 4.90s WALL ( 1 calls) potinit : 0.25s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 156.25s CPU 112.01s WALL ( 11 calls) sum_band : 32.94s CPU 17.76s WALL ( 11 calls) v_of_rho : 0.34s CPU 0.18s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.32s CPU 0.16s WALL ( 12 calls) newd : 6.04s CPU 3.74s WALL ( 12 calls) mix_rho : 0.25s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.45s WALL ( 276 calls) cegterg : 147.76s CPU 107.54s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.35s CPU 1.68s WALL ( 132 calls) addusdens : 3.73s CPU 2.52s WALL ( 11 calls) Called by *egterg: h_psi : 92.52s CPU 58.74s WALL ( 571 calls) s_psi : 13.72s CPU 9.95s WALL ( 571 calls) g_psi : 0.23s CPU 0.18s WALL ( 427 calls) cdiaghg : 23.59s CPU 23.00s WALL ( 559 calls) cegterg:over : 6.61s CPU 6.56s WALL ( 427 calls) cegterg:upda : 7.46s CPU 5.84s WALL ( 427 calls) cegterg:last : 2.00s CPU 2.00s WALL ( 132 calls) cdiaghg:chol : 1.40s CPU 1.44s WALL ( 559 calls) cdiaghg:inve : 1.15s CPU 1.13s WALL ( 559 calls) cdiaghg:para : 2.04s CPU 2.00s WALL ( 1118 calls) Called by h_psi: h_psi:vloc : 63.45s CPU 38.96s WALL ( 571 calls) h_psi:vnl : 28.31s CPU 19.26s WALL ( 571 calls) add_vuspsi : 14.32s CPU 9.66s WALL ( 571 calls) General routines calbec : 21.97s CPU 13.66s WALL ( 703 calls) fft : 0.76s CPU 0.42s WALL ( 356 calls) ffts : 0.10s CPU 0.04s WALL ( 92 calls) fftw : 71.09s CPU 42.09s WALL ( 267884 calls) interpolate : 0.22s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 31.46s CPU 20.56s WALL ( 268332 calls) PWSCF : 3m31.72s CPU 2m27.45s WALL This run was terminated on: 0:28:29 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=