Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:51:57 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 41 21 6 2594 1014 151 Max 42 22 7 2599 1031 154 Sum 2957 1583 449 187007 73763 11019 bravais-lattice index = 14 lattice parameter (alat) = 10.8584 a.u. unit-cell volume = 1872.1693 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 10.858367 celldm(2)= 1.000000 celldm(3)= 1.552384 celldm(4)= 0.155327 celldm(5)= 0.155327 celldm(6)= 0.278997 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.278997 0.960292 0.000000 ) a(3) = ( 0.241127 0.181042 1.522819 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.290534 -0.123802 ) b(2) = ( 0.000000 1.041350 -0.123802 ) b(3) = ( 0.000000 0.000000 0.656677 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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 As 5.00 74.92160 As( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2188923), wk = 0.0266667 k( 3) = ( 0.0000000 0.2082700 -0.0247604), wk = 0.0266667 k( 4) = ( 0.0000000 0.2082700 0.1941319), wk = 0.0266667 k( 5) = ( 0.0000000 0.2082700 -0.2436526), wk = 0.0266667 k( 6) = ( 0.0000000 0.4165400 -0.0495207), wk = 0.0266667 k( 7) = ( 0.0000000 0.4165400 0.1693715), wk = 0.0266667 k( 8) = ( 0.0000000 0.4165400 -0.2684130), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0581068 -0.0247604), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0581068 0.1941319), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0581068 -0.2436526), wk = 0.0266667 k( 12) = ( 0.2000000 0.1501632 -0.0495207), wk = 0.0266667 k( 13) = ( 0.2000000 0.1501632 0.1693715), wk = 0.0266667 k( 14) = ( 0.2000000 0.1501632 -0.2684130), wk = 0.0266667 k( 15) = ( 0.2000000 0.3584332 -0.0742811), wk = 0.0266667 k( 16) = ( 0.2000000 0.3584332 0.1446112), wk = 0.0266667 k( 17) = ( 0.2000000 0.3584332 -0.2931734), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4746468 0.0247604), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4746468 0.2436526), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4746468 -0.1941319), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2663768 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2663768 0.2188923), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2663768 -0.2188923), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1162136 -0.0495207), wk = 0.0266667 k( 25) = ( 0.4000000 -0.1162136 0.1693715), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1162136 -0.2684130), wk = 0.0266667 k( 27) = ( 0.4000000 0.0920564 -0.0742811), wk = 0.0266667 k( 28) = ( 0.4000000 0.0920564 0.1446112), wk = 0.0266667 k( 29) = ( 0.4000000 0.0920564 -0.2931734), wk = 0.0266667 k( 30) = ( 0.4000000 0.3003264 -0.0990415), wk = 0.0266667 k( 31) = ( 0.4000000 0.3003264 0.1198508), wk = 0.0266667 k( 32) = ( 0.4000000 0.3003264 -0.3179337), wk = 0.0266667 k( 33) = ( 0.4000000 -0.5327536 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.5327536 0.2188923), wk = 0.0266667 k( 35) = ( 0.4000000 -0.5327536 -0.2188923), wk = 0.0266667 k( 36) = ( 0.4000000 -0.3244836 -0.0247604), wk = 0.0266667 k( 37) = ( 0.4000000 -0.3244836 0.1941319), wk = 0.0266667 k( 38) = ( 0.4000000 -0.3244836 -0.2436526), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 187007 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 73763 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 266, 76) NL pseudopotentials 0.40 Mb ( 133, 196) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2599) G-vector shells 0.02 Mb ( 2599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 266, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.45 Mb ( 196, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 63.99925, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 28.1 secs total energy = -235.16660006 Ry Harris-Foulkes estimate = -237.89591439 Ry estimated scf accuracy < 3.61624916 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-03, avg # of iterations = 3.2 total cpu time spent up to now is 50.8 secs total energy = -232.56888381 Ry Harris-Foulkes estimate = -239.34855440 Ry estimated scf accuracy < 21.87643713 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-03, avg # of iterations = 3.0 total cpu time spent up to now is 70.8 secs total energy = -236.57336749 Ry Harris-Foulkes estimate = -237.17757155 Ry estimated scf accuracy < 2.05388895 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 2.1 total cpu time spent up to now is 83.6 secs total energy = -236.75213765 Ry Harris-Foulkes estimate = -236.82872016 Ry estimated scf accuracy < 0.25540364 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 3.5 total cpu time spent up to now is 98.6 secs total energy = -236.76750529 Ry Harris-Foulkes estimate = -236.78928506 Ry estimated scf accuracy < 0.09330668 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 1.7 total cpu time spent up to now is 109.4 secs total energy = -236.76332575 Ry Harris-Foulkes estimate = -236.77440108 Ry estimated scf accuracy < 0.03560316 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 4.9 total cpu time spent up to now is 126.4 secs total energy = -236.76707467 Ry Harris-Foulkes estimate = -236.76822032 Ry estimated scf accuracy < 0.00265002 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 5.8 total cpu time spent up to now is 150.2 secs total energy = -236.76761469 Ry Harris-Foulkes estimate = -236.76781697 Ry estimated scf accuracy < 0.00060508 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 166.3 secs total energy = -236.76768944 Ry Harris-Foulkes estimate = -236.76773900 Ry estimated scf accuracy < 0.00011547 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 2.0 total cpu time spent up to now is 182.3 secs total energy = -236.76770764 Ry Harris-Foulkes estimate = -236.76771113 Ry estimated scf accuracy < 0.00000840 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.7 total cpu time spent up to now is 201.3 secs total energy = -236.76770942 Ry Harris-Foulkes estimate = -236.76770962 Ry estimated scf accuracy < 0.00000058 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-10, avg # of iterations = 2.5 total cpu time spent up to now is 219.2 secs total energy = -236.76770953 Ry Harris-Foulkes estimate = -236.76770957 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 238.0 secs total energy = -236.76770954 Ry Harris-Foulkes estimate = -236.76770957 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 254.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev): -19.7854 -19.7854 -19.6658 -19.6658 -17.8388 -17.8388 -17.7750 -17.7750 -16.3951 -16.3951 -16.3612 -16.3612 -13.6517 -13.6517 -13.4187 -13.4187 -9.0641 -9.0641 -8.4781 -8.4781 -7.4305 -7.4305 -6.3150 -6.3150 -6.2487 -6.2487 -5.8615 -5.8615 -5.4997 -5.4997 -5.2357 -5.2357 -5.0022 -5.0022 -4.8329 -4.8329 -4.6176 -4.6176 -4.0434 -4.0434 -3.5977 -3.5977 -3.5624 -3.5624 -3.1653 -3.1653 -2.8328 -2.8328 -2.8152 -2.8152 -2.7051 -2.7051 -2.4622 -2.4622 -2.3614 -2.3614 -2.2243 -2.2243 -2.0251 -2.0251 -0.9749 -0.9749 -0.6794 -0.6794 1.2065 1.2065 1.9031 1.9031 2.2727 2.2727 2.7639 2.7639 3.2316 3.2316 3.6779 3.6779 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 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 0.2189 ( 9262 PWs) bands (ev): -19.7854 -19.7854 -19.6658 -19.6658 -17.8386 -17.8386 -17.7753 -17.7753 -16.3965 -16.3964 -16.3600 -16.3600 -13.6514 -13.6514 -13.4187 -13.4187 -9.0644 -9.0644 -8.4788 -8.4788 -7.4270 -7.4269 -6.3186 -6.3183 -6.2485 -6.2483 -5.8608 -5.8608 -5.4971 -5.4969 -5.2553 -5.2550 -5.0009 -5.0009 -4.8315 -4.8314 -4.5772 -4.5759 -4.1036 -4.1016 -3.6010 -3.6008 -3.5429 -3.5428 -3.1471 -3.1465 -2.8433 -2.8412 -2.8186 -2.8175 -2.7021 -2.7020 -2.4714 -2.4695 -2.3639 -2.3616 -2.2124 -2.2104 -2.0083 -2.0070 -0.9803 -0.9801 -0.6762 -0.6762 1.1903 1.1904 1.8864 1.8891 2.2784 2.2815 2.7539 2.7543 3.2498 3.2502 3.6914 3.6918 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 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 0.2083-0.0248 ( 9244 PWs) bands (ev): -19.7686 -19.7683 -19.6702 -19.6700 -17.8561 -17.8560 -17.7788 -17.7787 -16.4031 -16.4030 -16.3640 -16.3639 -13.6271 -13.6263 -13.4337 -13.4327 -8.9992 -8.9963 -8.4890 -8.4854 -7.3603 -7.3520 -6.5493 -6.5435 -6.2035 -6.1970 -5.8010 -5.7934 -5.4119 -5.4027 -5.2631 -5.2577 -4.9052 -4.9042 -4.8201 -4.8188 -4.6008 -4.5973 -4.1086 -4.1056 -3.6693 -3.6617 -3.5158 -3.5131 -3.2435 -3.2371 -3.0043 -3.0032 -2.8756 -2.8723 -2.7646 -2.7576 -2.5336 -2.5243 -2.4250 -2.4155 -2.0920 -2.0879 -1.9810 -1.9772 -1.0055 -1.0046 -0.6730 -0.6718 1.1751 1.1793 1.8062 1.8130 2.5539 2.5607 2.8961 2.8969 3.3936 3.3991 3.8166 3.8183 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 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 0.2083 0.1941 ( 9225 PWs) bands (ev): -19.7685 -19.7682 -19.6703 -19.6700 -17.8559 -17.8558 -17.7790 -17.7789 -16.4035 -16.4035 -16.3636 -16.3636 -13.6267 -13.6259 -13.4336 -13.4327 -8.9995 -8.9966 -8.4897 -8.4861 -7.3571 -7.3488 -6.5507 -6.5449 -6.2036 -6.1971 -5.7992 -5.7916 -5.4127 -5.4036 -5.2663 -5.2607 -4.9010 -4.8999 -4.8257 -4.8245 -4.5895 -4.5864 -4.1450 -4.1413 -3.6713 -3.6636 -3.5102 -3.5081 -3.2354 -3.2289 -3.0005 -2.9994 -2.8685 -2.8648 -2.7644 -2.7576 -2.5290 -2.5218 -2.4196 -2.4130 -2.0880 -2.0834 -1.9701 -1.9653 -1.0063 -1.0054 -0.6727 -0.6715 1.1520 1.1564 1.7858 1.7923 2.5661 2.5724 2.8843 2.8855 3.4120 3.4173 3.8255 3.8278 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 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 0.2083-0.2437 ( 9222 PWs) bands (ev): -19.7685 -19.7682 -19.6703 -19.6700 -17.8559 -17.8558 -17.7790 -17.7789 -16.4042 -16.4041 -16.3630 -16.3629 -13.6268 -13.6260 -13.4336 -13.4326 -8.9996 -8.9967 -8.4898 -8.4862 -7.3571 -7.3487 -6.5481 -6.5422 -6.2057 -6.1991 -5.7995 -5.7920 -5.4122 -5.4030 -5.2658 -5.2602 -4.9093 -4.9081 -4.8201 -4.8186 -4.5831 -4.5791 -4.1605 -4.1570 -3.6715 -3.6636 -3.4991 -3.4971 -3.2327 -3.2262 -2.9924 -2.9918 -2.8752 -2.8720 -2.7658 -2.7588 -2.5343 -2.5256 -2.4207 -2.4117 -2.0849 -2.0811 -1.9681 -1.9649 -1.0108 -1.0098 -0.6712 -0.6700 1.1506 1.1547 1.7861 1.7937 2.5651 2.5727 2.8871 2.8875 3.4126 3.4180 3.8328 3.8347 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 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 0.4165-0.0495 ( 9226 PWs) bands (ev): -19.7333 -19.7330 -19.6845 -19.6842 -17.8933 -17.8932 -17.7753 -17.7753 -16.4215 -16.4214 -16.3632 -16.3632 -13.5711 -13.5700 -13.4734 -13.4723 -8.8572 -8.8542 -8.5415 -8.5381 -7.2126 -7.2056 -6.7278 -6.7244 -6.2000 -6.1951 -5.9498 -5.9416 -5.3596 -5.3556 -4.9911 -4.9873 -4.8796 -4.8784 -4.6365 -4.6317 -4.5803 -4.5750 -4.2070 -4.2044 -3.8532 -3.8470 -3.5982 -3.5930 -3.4431 -3.4407 -3.1047 -3.1036 -2.9561 -2.9504 -2.8384 -2.8334 -2.6062 -2.6018 -2.4093 -2.4036 -2.0323 -2.0300 -1.8820 -1.8802 -1.0776 -1.0769 -0.6453 -0.6445 1.1750 1.1785 1.6315 1.6361 3.1061 3.1144 3.2392 3.2464 3.5934 3.6096 4.0113 4.0181 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 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 0.4165 0.1694 ( 9223 PWs) bands (ev): -19.7333 -19.7329 -19.6845 -19.6842 -17.8932 -17.8931 -17.7754 -17.7754 -16.4215 -16.4215 -16.3634 -16.3633 -13.5708 -13.5697 -13.4733 -13.4722 -8.8577 -8.8546 -8.5421 -8.5388 -7.2113 -7.2044 -6.7273 -6.7239 -6.1956 -6.1906 -5.9434 -5.9351 -5.3619 -5.3579 -4.9910 -4.9869 -4.8747 -4.8735 -4.6637 -4.6591 -4.5857 -4.5800 -4.2299 -4.2266 -3.8462 -3.8401 -3.5975 -3.5923 -3.4450 -3.4428 -3.0905 -3.0894 -2.9598 -2.9540 -2.8185 -2.8143 -2.5879 -2.5826 -2.4042 -2.3988 -2.0301 -2.0279 -1.8769 -1.8745 -1.0782 -1.0775 -0.6463 -0.6456 1.1425 1.1462 1.6033 1.6080 3.1134 3.1208 3.2365 3.2438 3.5933 3.6099 4.0189 4.0269 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 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 0.4165-0.2684 ( 9238 PWs) bands (ev): -19.7333 -19.7329 -19.6846 -19.6842 -17.8932 -17.8931 -17.7754 -17.7754 -16.4218 -16.4217 -16.3631 -16.3631 -13.5708 -13.5698 -13.4732 -13.4721 -8.8577 -8.8546 -8.5423 -8.5389 -7.2116 -7.2045 -6.7251 -6.7218 -6.1983 -6.1932 -5.9432 -5.9349 -5.3596 -5.3553 -4.9917 -4.9882 -4.8804 -4.8795 -4.6538 -4.6486 -4.5893 -4.5840 -4.2340 -4.2301 -3.8512 -3.8453 -3.5979 -3.5927 -3.4315 -3.4298 -3.0945 -3.0930 -2.9569 -2.9510 -2.8217 -2.8167 -2.5902 -2.5866 -2.4057 -2.3995 -2.0274 -2.0244 -1.8758 -1.8742 -1.0805 -1.0799 -0.6459 -0.6451 1.1408 1.1444 1.6049 1.6098 3.1048 3.1119 3.2421 3.2497 3.6124 3.6293 4.0199 4.0270 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 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 = 0.2000-0.0581-0.0248 ( 9244 PWs) bands (ev): -19.7686 -19.7683 -19.6702 -19.6700 -17.8561 -17.8559 -17.7788 -17.7788 -16.4031 -16.4030 -16.3640 -16.3639 -13.6271 -13.6263 -13.4337 -13.4327 -8.9992 -8.9963 -8.4890 -8.4854 -7.3603 -7.3520 -6.5493 -6.5435 -6.2035 -6.1970 -5.8009 -5.7934 -5.4119 -5.4027 -5.2631 -5.2577 -4.9052 -4.9042 -4.8201 -4.8188 -4.6008 -4.5973 -4.1086 -4.1056 -3.6692 -3.6617 -3.5159 -3.5131 -3.2435 -3.2371 -3.0043 -3.0032 -2.8757 -2.8724 -2.7646 -2.7576 -2.5336 -2.5243 -2.4250 -2.4155 -2.0920 -2.0879 -1.9810 -1.9772 -1.0056 -1.0046 -0.6730 -0.6718 1.1751 1.1793 1.8061 1.8130 2.5539 2.5607 2.8961 2.8969 3.3936 3.3992 3.8166 3.8183 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 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 = 0.2000-0.0581 0.1941 ( 9225 PWs) bands (ev): -19.7685 -19.7682 -19.6703 -19.6700 -17.8559 -17.8558 -17.7790 -17.7790 -16.4036 -16.4035 -16.3636 -16.3636 -13.6267 -13.6259 -13.4336 -13.4327 -8.9995 -8.9966 -8.4897 -8.4861 -7.3571 -7.3488 -6.5507 -6.5449 -6.2036 -6.1971 -5.7992 -5.7916 -5.4127 -5.4036 -5.2663 -5.2607 -4.9010 -4.8999 -4.8257 -4.8245 -4.5895 -4.5864 -4.1450 -4.1413 -3.6713 -3.6635 -3.5103 -3.5081 -3.2353 -3.2289 -3.0005 -2.9994 -2.8685 -2.8648 -2.7644 -2.7576 -2.5290 -2.5218 -2.4197 -2.4131 -2.0881 -2.0834 -1.9701 -1.9653 -1.0064 -1.0055 -0.6727 -0.6715 1.1520 1.1564 1.7858 1.7923 2.5661 2.5724 2.8843 2.8855 3.4120 3.4173 3.8255 3.8278 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 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 = 0.2000-0.0581-0.2437 ( 9222 PWs) bands (ev): -19.7685 -19.7682 -19.6703 -19.6700 -17.8559 -17.8558 -17.7790 -17.7790 -16.4042 -16.4041 -16.3629 -16.3629 -13.6268 -13.6260 -13.4336 -13.4326 -8.9996 -8.9967 -8.4898 -8.4862 -7.3571 -7.3487 -6.5481 -6.5422 -6.2057 -6.1991 -5.7995 -5.7920 -5.4122 -5.4030 -5.2658 -5.2603 -4.9093 -4.9081 -4.8201 -4.8186 -4.5831 -4.5791 -4.1605 -4.1570 -3.6715 -3.6635 -3.4991 -3.4971 -3.2327 -3.2262 -2.9924 -2.9918 -2.8753 -2.8720 -2.7658 -2.7588 -2.5343 -2.5256 -2.4207 -2.4117 -2.0850 -2.0811 -1.9681 -1.9649 -1.0108 -1.0098 -0.6712 -0.6699 1.1506 1.1547 1.7861 1.7937 2.5651 2.5727 2.8871 2.8875 3.4126 3.4180 3.8328 3.8347 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 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 = 0.2000 0.1502-0.0495 ( 9237 PWs) bands (ev): -19.7683 -19.7682 -19.6594 -19.6594 -17.8652 -17.8650 -17.7881 -17.7880 -16.4049 -16.4048 -16.3688 -16.3687 -13.6401 -13.6400 -13.3966 -13.3965 -8.9885 -8.9870 -8.4731 -8.4668 -7.4997 -7.4897 -6.6329 -6.6260 -6.1020 -6.0878 -5.7608 -5.7560 -5.4300 -5.4117 -5.2442 -5.2361 -4.8778 -4.8763 -4.7311 -4.7292 -4.5314 -4.5258 -4.1194 -4.1188 -3.6866 -3.6773 -3.4673 -3.4633 -3.3290 -3.3259 -3.0940 -3.0911 -2.8928 -2.8809 -2.6522 -2.6433 -2.6158 -2.6055 -2.3745 -2.3703 -2.0972 -2.0878 -2.0414 -2.0295 -1.0334 -1.0318 -0.6816 -0.6802 1.2983 1.3037 1.8168 1.8247 2.4399 2.4467 2.9960 2.9994 3.5074 3.5156 3.7760 3.7779 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 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 = 0.2000 0.1502 0.1694 ( 9236 PWs) bands (ev): -19.7682 -19.7681 -19.6594 -19.6594 -17.8650 -17.8649 -17.7883 -17.7882 -16.4046 -16.4045 -16.3693 -16.3692 -13.6397 -13.6396 -13.3966 -13.3965 -8.9887 -8.9873 -8.4737 -8.4674 -7.4960 -7.4861 -6.6357 -6.6288 -6.1031 -6.0890 -5.7603 -5.7555 -5.4278 -5.4091 -5.2621 -5.2536 -4.8763 -4.8746 -4.7246 -4.7228 -4.5117 -4.5060 -4.1296 -4.1269 -3.6972 -3.6881 -3.4644 -3.4603 -3.3265 -3.3256 -3.0979 -3.0945 -2.9012 -2.8889 -2.6467 -2.6372 -2.6207 -2.6125 -2.3732 -2.3707 -2.0960 -2.0868 -2.0180 -2.0056 -1.0290 -1.0274 -0.6831 -0.6817 1.2856 1.2916 1.8025 1.8103 2.4498 2.4555 2.9812 2.9853 3.5194 3.5269 3.7852 3.7864 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 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 = 0.2000 0.1502-0.2684 ( 9245 PWs) bands (ev): -19.7682 -19.7681 -19.6595 -19.6594 -17.8650 -17.8649 -17.7883 -17.7882 -16.4059 -16.4058 -16.3679 -16.3678 -13.6398 -13.6397 -13.3966 -13.3965 -8.9889 -8.9874 -8.4739 -8.4676 -7.4960 -7.4859 -6.6330 -6.6260 -6.1025 -6.0882 -5.7615 -5.7568 -5.4332 -5.4147 -5.2586 -5.2496 -4.8796 -4.8781 -4.7313 -4.7295 -4.4826 -4.4770 -4.1690 -4.1682 -3.6933 -3.6829 -3.4471 -3.4442 -3.3249 -3.3224 -3.0920 -3.0889 -2.8961 -2.8850 -2.6548 -2.6457 -2.6242 -2.6149 -2.3776 -2.3754 -2.0797 -2.0740 -2.0241 -2.0149 -1.0340 -1.0324 -0.6817 -0.6804 1.2805 1.2858 1.8009 1.8103 2.4472 2.4565 2.9869 2.9900 3.5251 3.5329 3.7944 3.7960 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 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 = 0.2000 0.3584-0.0743 ( 9230 PWs) bands (ev): -19.7441 -19.7438 -19.6634 -19.6631 -17.8944 -17.8943 -17.7922 -17.7920 -16.4181 -16.4180 -16.3715 -16.3715 -13.6093 -13.6085 -13.4088 -13.4078 -8.8710 -8.8685 -8.5089 -8.5028 -7.4455 -7.4370 -6.7246 -6.7158 -6.2692 -6.2598 -5.6360 -5.6250 -5.4125 -5.4029 -5.1723 -5.1669 -4.7051 -4.7042 -4.5721 -4.5674 -4.5116 -4.5059 -4.1879 -4.1863 -3.8100 -3.7998 -3.6520 -3.6443 -3.4212 -3.4154 -3.1803 -3.1736 -3.0221 -3.0164 -2.7219 -2.7143 -2.5874 -2.5840 -2.4104 -2.4073 -2.0839 -2.0789 -1.9397 -1.9344 -1.0911 -1.0899 -0.6777 -0.6766 1.2865 1.2899 1.6984 1.7039 2.8521 2.8573 3.2973 3.2995 3.7225 3.7351 3.9380 3.9430 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 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 = 0.2000 0.3584 0.1446 ( 9215 PWs) bands (ev): -19.7440 -19.7438 -19.6634 -19.6631 -17.8943 -17.8942 -17.7923 -17.7922 -16.4175 -16.4174 -16.3723 -16.3722 -13.6089 -13.6081 -13.4087 -13.4078 -8.8713 -8.8688 -8.5095 -8.5035 -7.4420 -7.4336 -6.7266 -6.7178 -6.2695 -6.2603 -5.6336 -5.6226 -5.4134 -5.4040 -5.1782 -5.1723 -4.7026 -4.7017 -4.5798 -4.5761 -4.5096 -4.5041 -4.1877 -4.1842 -3.8061 -3.7968 -3.6509 -3.6432 -3.4317 -3.4260 -3.1818 -3.1749 -3.0254 -3.0194 -2.7273 -2.7213 -2.5721 -2.5697 -2.4048 -2.4028 -2.0724 -2.0663 -1.9344 -1.9277 -1.0896 -1.0884 -0.6777 -0.6766 1.2712 1.2752 1.6773 1.6832 2.8709 2.8756 3.2752 3.2771 3.7074 3.7198 3.9498 3.9538 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 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 = 0.2000 0.3584-0.2932 ( 9221 PWs) bands (ev): -19.7440 -19.7437 -19.6634 -19.6631 -17.8942 -17.8942 -17.7923 -17.7922 -16.4183 -16.4182 -16.3714 -16.3714 -13.6090 -13.6082 -13.4086 -13.4077 -8.8714 -8.8690 -8.5097 -8.5036 -7.4421 -7.4334 -6.7234 -6.7146 -6.2704 -6.2611 -5.6359 -5.6251 -5.4153 -5.4058 -5.1767 -5.1711 -4.7057 -4.7049 -4.5720 -4.5668 -4.5063 -4.5001 -4.2067 -4.2039 -3.8111 -3.8010 -3.6503 -3.6422 -3.4135 -3.4082 -3.1799 -3.1730 -3.0234 -3.0180 -2.7247 -2.7178 -2.5801 -2.5779 -2.4072 -2.4052 -2.0715 -2.0664 -1.9295 -1.9245 -1.0908 -1.0896 -0.6792 -0.6782 1.2632 1.2666 1.6800 1.6857 2.8671 2.8733 3.2746 3.2767 3.7300 3.7427 3.9597 3.9635 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 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 = 0.2000-0.4746 0.0248 ( 9206 PWs) bands (ev): -19.7157 -19.7155 -19.6903 -19.6900 -17.8951 -17.8949 -17.7938 -17.7938 -16.4193 -16.4192 -16.3730 -16.3730 -13.5554 -13.5541 -13.4741 -13.4728 -8.7633 -8.7601 -8.5985 -8.5970 -7.1702 -7.1667 -6.8191 -6.8105 -6.3742 -6.3708 -5.7969 -5.7883 -5.3292 -5.3225 -5.0762 -5.0744 -4.6718 -4.6667 -4.5683 -4.5647 -4.4601 -4.4589 -4.2625 -4.2571 -3.9528 -3.9473 -3.6960 -3.6914 -3.3919 -3.3846 -3.1910 -3.1833 -3.0319 -3.0235 -2.8278 -2.8231 -2.5960 -2.5943 -2.4773 -2.4743 -2.0262 -2.0240 -1.8863 -1.8826 -1.0761 -1.0750 -0.6826 -0.6810 1.1812 1.1837 1.6267 1.6308 3.2489 3.2505 3.5193 3.5338 3.6222 3.6420 4.0244 4.0411 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 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 = 0.2000-0.4746 0.2437 ( 9226 PWs) bands (ev): -19.7157 -19.7155 -19.6903 -19.6900 -17.8950 -17.8948 -17.7940 -17.7939 -16.4191 -16.4191 -16.3734 -16.3734 -13.5551 -13.5539 -13.4739 -13.4727 -8.7639 -8.7606 -8.5991 -8.5976 -7.1683 -7.1648 -6.8196 -6.8111 -6.3697 -6.3662 -5.7915 -5.7827 -5.3257 -5.3189 -5.0854 -5.0838 -4.6749 -4.6699 -4.5865 -4.5829 -4.4660 -4.4641 -4.2750 -4.2690 -3.9481 -3.9426 -3.6935 -3.6893 -3.3872 -3.3793 -3.1908 -3.1833 -3.0318 -3.0234 -2.8198 -2.8155 -2.5833 -2.5810 -2.4628 -2.4599 -2.0124 -2.0105 -1.8884 -1.8845 -1.0797 -1.0787 -0.6811 -0.6793 1.1550 1.1576 1.5981 1.6023 3.2393 3.2408 3.5256 3.5402 3.6396 3.6595 4.0420 4.0600 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 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 = 0.2000-0.4746-0.1941 ( 9229 PWs) bands (ev): -19.7157 -19.7155 -19.6903 -19.6900 -17.8950 -17.8948 -17.7940 -17.7939 -16.4193 -16.4192 -16.3732 -16.3732 -13.5552 -13.5539 -13.4739 -13.4726 -8.7639 -8.7606 -8.5991 -8.5976 -7.1688 -7.1652 -6.8176 -6.8091 -6.3713 -6.3681 -5.7905 -5.7819 -5.3301 -5.3234 -5.0782 -5.0765 -4.6738 -4.6687 -4.5929 -4.5894 -4.4670 -4.4653 -4.2748 -4.2699 -3.9434 -3.9384 -3.7000 -3.6955 -3.3862 -3.3782 -3.1854 -3.1784 -3.0309 -3.0225 -2.8202 -2.8154 -2.5775 -2.5753 -2.4686 -2.4664 -2.0183 -2.0159 -1.8824 -1.8790 -1.0785 -1.0774 -0.6828 -0.6811 1.1506 1.1534 1.5996 1.6035 3.2465 3.2475 3.5259 3.5416 3.6146 3.6343 4.0607 4.0783 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 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 = 0.2000-0.2664-0.0000 ( 9234 PWs) bands (ev): -19.7381 -19.7377 -19.6876 -19.6872 -17.8662 -17.8659 -17.7910 -17.7910 -16.4070 -16.4069 -16.3713 -16.3713 -13.5647 -13.5633 -13.4911 -13.4896 -8.8897 -8.8840 -8.5387 -8.5353 -7.1189 -7.1106 -6.7563 -6.7520 -6.1343 -6.1241 -6.0856 -6.0811 -5.3208 -5.3086 -5.0739 -5.0685 -4.8639 -4.8599 -4.7715 -4.7694 -4.5500 -4.5493 -4.2021 -4.1971 -3.6806 -3.6782 -3.6325 -3.6258 -3.2188 -3.2186 -3.2069 -3.2023 -2.9656 -2.9535 -2.8346 -2.8340 -2.5759 -2.5710 -2.4916 -2.4882 -2.0139 -2.0107 -1.9179 -1.9139 -1.0150 -1.0143 -0.6863 -0.6844 1.1024 1.1054 1.7072 1.7115 3.0272 3.0414 3.0486 3.0490 3.5445 3.5449 4.1367 4.1389 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 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 = 0.2000-0.2664 0.2189 ( 9242 PWs) bands (ev): -19.7381 -19.7376 -19.6877 -19.6873 -17.8660 -17.8657 -17.7912 -17.7912 -16.4075 -16.4074 -16.3709 -16.3709 -13.5644 -13.5631 -13.4909 -13.4894 -8.8902 -8.8844 -8.5395 -8.5361 -7.1173 -7.1089 -6.7560 -6.7517 -6.1311 -6.1208 -6.0788 -6.0744 -5.3178 -5.3054 -5.0756 -5.0704 -4.8742 -4.8704 -4.7720 -4.7694 -4.5642 -4.5632 -4.2330 -4.2277 -3.6798 -3.6770 -3.6341 -3.6275 -3.2117 -3.2020 -3.1882 -3.1828 -2.9642 -2.9521 -2.8231 -2.8222 -2.5761 -2.5709 -2.4755 -2.4714 -2.0054 -2.0020 -1.9159 -1.9122 -1.0198 -1.0190 -0.6849 -0.6829 1.0711 1.0742 1.6793 1.6836 3.0311 3.0334 3.0453 3.0588 3.5683 3.5692 4.1499 4.1533 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 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 = 0.2000-0.2664-0.2189 ( 9242 PWs) bands (ev): -19.7381 -19.7376 -19.6877 -19.6873 -17.8660 -17.8657 -17.7912 -17.7912 -16.4075 -16.4074 -16.3709 -16.3709 -13.5644 -13.5631 -13.4909 -13.4894 -8.8902 -8.8844 -8.5395 -8.5361 -7.1173 -7.1089 -6.7560 -6.7517 -6.1311 -6.1208 -6.0787 -6.0744 -5.3178 -5.3054 -5.0756 -5.0704 -4.8742 -4.8704 -4.7720 -4.7694 -4.5642 -4.5632 -4.2330 -4.2277 -3.6798 -3.6770 -3.6341 -3.6275 -3.2117 -3.2020 -3.1881 -3.1827 -2.9642 -2.9521 -2.8231 -2.8222 -2.5761 -2.5709 -2.4755 -2.4714 -2.0054 -2.0020 -1.9159 -1.9122 -1.0198 -1.0190 -0.6849 -0.6829 1.0711 1.0742 1.6793 1.6836 3.0311 3.0334 3.0453 3.0588 3.5683 3.5692 4.1499 4.1533 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 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 = 0.4000-0.1162-0.0495 ( 9226 PWs) bands (ev): -19.7333 -19.7330 -19.6845 -19.6842 -17.8932 -17.8931 -17.7754 -17.7753 -16.4215 -16.4215 -16.3632 -16.3632 -13.5710 -13.5700 -13.4734 -13.4723 -8.8572 -8.8541 -8.5415 -8.5382 -7.2126 -7.2056 -6.7278 -6.7244 -6.2001 -6.1951 -5.9498 -5.9416 -5.3596 -5.3556 -4.9911 -4.9873 -4.8796 -4.8785 -4.6365 -4.6317 -4.5803 -4.5750 -4.2070 -4.2043 -3.8532 -3.8470 -3.5982 -3.5930 -3.4431 -3.4406 -3.1048 -3.1037 -2.9561 -2.9504 -2.8384 -2.8334 -2.6062 -2.6018 -2.4094 -2.4036 -2.0323 -2.0300 -1.8820 -1.8801 -1.0776 -1.0770 -0.6452 -0.6444 1.1750 1.1785 1.6315 1.6361 3.1061 3.1144 3.2392 3.2464 3.5934 3.6096 4.0113 4.0181 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 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 = 0.4000-0.1162 0.1694 ( 9223 PWs) bands (ev): -19.7333 -19.7330 -19.6845 -19.6842 -17.8931 -17.8930 -17.7755 -17.7755 -16.4215 -16.4215 -16.3633 -16.3633 -13.5708 -13.5697 -13.4733 -13.4722 -8.8577 -8.8546 -8.5421 -8.5388 -7.2113 -7.2044 -6.7273 -6.7239 -6.1957 -6.1906 -5.9433 -5.9351 -5.3619 -5.3579 -4.9910 -4.9869 -4.8748 -4.8736 -4.6637 -4.6591 -4.5856 -4.5800 -4.2299 -4.2265 -3.8461 -3.8401 -3.5975 -3.5923 -3.4450 -3.4427 -3.0906 -3.0894 -2.9598 -2.9540 -2.8185 -2.8143 -2.5879 -2.5826 -2.4043 -2.3989 -2.0301 -2.0280 -1.8769 -1.8745 -1.0782 -1.0775 -0.6463 -0.6455 1.1425 1.1462 1.6033 1.6079 3.1134 3.1208 3.2365 3.2438 3.5933 3.6099 4.0189 4.0269 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 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 = 0.4000-0.1162-0.2684 ( 9238 PWs) bands (ev): -19.7333 -19.7330 -19.6845 -19.6842 -17.8931 -17.8930 -17.7755 -17.7755 -16.4218 -16.4218 -16.3630 -16.3630 -13.5708 -13.5698 -13.4732 -13.4721 -8.8577 -8.8546 -8.5423 -8.5389 -7.2115 -7.2045 -6.7251 -6.7218 -6.1983 -6.1932 -5.9431 -5.9349 -5.3595 -5.3553 -4.9918 -4.9882 -4.8805 -4.8795 -4.6538 -4.6486 -4.5893 -4.5839 -4.2340 -4.2301 -3.8512 -3.8453 -3.5979 -3.5927 -3.4315 -3.4298 -3.0945 -3.0931 -2.9569 -2.9510 -2.8217 -2.8167 -2.5902 -2.5866 -2.4057 -2.3996 -2.0274 -2.0244 -1.8757 -1.8742 -1.0805 -1.0799 -0.6459 -0.6450 1.1408 1.1444 1.6049 1.6097 3.1048 3.1119 3.2421 3.2497 3.6124 3.6293 4.0199 4.0270 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 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 = 0.4000 0.0921-0.0743 ( 9230 PWs) bands (ev): -19.7441 -19.7438 -19.6634 -19.6631 -17.8943 -17.8942 -17.7922 -17.7921 -16.4181 -16.4180 -16.3715 -16.3714 -13.6093 -13.6085 -13.4088 -13.4078 -8.8710 -8.8685 -8.5089 -8.5028 -7.4455 -7.4370 -6.7246 -6.7158 -6.2691 -6.2598 -5.6360 -5.6250 -5.4125 -5.4029 -5.1723 -5.1669 -4.7051 -4.7043 -4.5721 -4.5673 -4.5116 -4.5059 -4.1878 -4.1863 -3.8099 -3.7998 -3.6519 -3.6443 -3.4212 -3.4154 -3.1803 -3.1736 -3.0222 -3.0164 -2.7219 -2.7143 -2.5875 -2.5840 -2.4104 -2.4073 -2.0840 -2.0789 -1.9397 -1.9344 -1.0911 -1.0899 -0.6777 -0.6766 1.2865 1.2899 1.6984 1.7039 2.8521 2.8573 3.2973 3.2995 3.7225 3.7351 3.9380 3.9430 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 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 = 0.4000 0.0921 0.1446 ( 9215 PWs) bands (ev): -19.7441 -19.7438 -19.6634 -19.6631 -17.8942 -17.8941 -17.7923 -17.7922 -16.4175 -16.4175 -16.3722 -16.3722 -13.6089 -13.6081 -13.4087 -13.4078 -8.8713 -8.8688 -8.5095 -8.5035 -7.4420 -7.4336 -6.7266 -6.7178 -6.2695 -6.2603 -5.6336 -5.6226 -5.4134 -5.4040 -5.1782 -5.1724 -4.7027 -4.7017 -4.5798 -4.5761 -4.5096 -4.5041 -4.1877 -4.1842 -3.8061 -3.7967 -3.6509 -3.6431 -3.4317 -3.4260 -3.1818 -3.1750 -3.0254 -3.0194 -2.7273 -2.7213 -2.5721 -2.5697 -2.4048 -2.4028 -2.0724 -2.0663 -1.9344 -1.9277 -1.0896 -1.0884 -0.6776 -0.6765 1.2712 1.2752 1.6773 1.6832 2.8709 2.8756 3.2752 3.2771 3.7075 3.7199 3.9498 3.9538 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 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 = 0.4000 0.0921-0.2932 ( 9221 PWs) bands (ev): -19.7440 -19.7438 -19.6634 -19.6631 -17.8942 -17.8941 -17.7924 -17.7922 -16.4183 -16.4182 -16.3714 -16.3713 -13.6090 -13.6082 -13.4086 -13.4077 -8.8714 -8.8690 -8.5097 -8.5036 -7.4421 -7.4334 -6.7235 -6.7146 -6.2703 -6.2611 -5.6359 -5.6250 -5.4153 -5.4058 -5.1767 -5.1711 -4.7057 -4.7049 -4.5720 -4.5668 -4.5064 -4.5001 -4.2067 -4.2039 -3.8110 -3.8010 -3.6503 -3.6422 -3.4135 -3.4082 -3.1800 -3.1730 -3.0234 -3.0180 -2.7247 -2.7178 -2.5801 -2.5779 -2.4072 -2.4053 -2.0715 -2.0664 -1.9295 -1.9245 -1.0908 -1.0896 -0.6792 -0.6782 1.2632 1.2666 1.6800 1.6857 2.8671 2.8733 3.2746 3.2767 3.7301 3.7427 3.9597 3.9635 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 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 = 0.4000 0.3003-0.0990 ( 9191 PWs) bands (ev): -19.7388 -19.7387 -19.6498 -19.6497 -17.9076 -17.9075 -17.8100 -17.8099 -16.4194 -16.4193 -16.3814 -16.3813 -13.6123 -13.6123 -13.3736 -13.3735 -8.8107 -8.8088 -8.5126 -8.5077 -7.6045 -7.5982 -6.6732 -6.6643 -6.3784 -6.3665 -5.5410 -5.5343 -5.3544 -5.3447 -5.2576 -5.2551 -4.5393 -4.5381 -4.4165 -4.4119 -4.3116 -4.3054 -4.1767 -4.1741 -3.9012 -3.8987 -3.8330 -3.8276 -3.4388 -3.4362 -3.2804 -3.2768 -3.1512 -3.1469 -2.6586 -2.6504 -2.5948 -2.5771 -2.3328 -2.3295 -2.1080 -2.0990 -2.0004 -1.9929 -1.1371 -1.1363 -0.7193 -0.7185 1.3517 1.3533 1.7820 1.7862 2.6937 2.6973 3.5804 3.5832 3.8776 3.8809 4.0640 4.0673 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 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 = 0.4000 0.3003 0.1199 ( 9217 PWs) bands (ev): -19.7388 -19.7387 -19.6498 -19.6498 -17.9075 -17.9074 -17.8101 -17.8100 -16.4182 -16.4182 -16.3827 -16.3827 -13.6119 -13.6119 -13.3735 -13.3735 -8.8110 -8.8091 -8.5132 -8.5083 -7.6005 -7.5943 -6.6764 -6.6675 -6.3809 -6.3690 -5.5365 -5.5296 -5.3472 -5.3370 -5.2790 -5.2766 -4.5461 -4.5451 -4.4222 -4.4182 -4.3022 -4.2954 -4.1424 -4.1378 -3.8920 -3.8906 -3.8365 -3.8310 -3.4562 -3.4531 -3.2910 -3.2872 -3.1648 -3.1586 -2.6729 -2.6652 -2.5805 -2.5629 -2.3444 -2.3392 -2.0904 -2.0801 -1.9876 -1.9783 -1.1367 -1.1358 -0.7160 -0.7152 1.3481 1.3496 1.7677 1.7718 2.7102 2.7128 3.5543 3.5558 3.8335 3.8380 4.0579 4.0604 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 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 = 0.4000 0.3003-0.3179 ( 9210 PWs) bands (ev): -19.7387 -19.7387 -19.6498 -19.6498 -17.9075 -17.9074 -17.8101 -17.8101 -16.4189 -16.4188 -16.3820 -16.3819 -13.6120 -13.6119 -13.3735 -13.3734 -8.8112 -8.8093 -8.5134 -8.5084 -7.6005 -7.5941 -6.6740 -6.6650 -6.3806 -6.3689 -5.5397 -5.5331 -5.3519 -5.3414 -5.2763 -5.2726 -4.5448 -4.5434 -4.4150 -4.4103 -4.2858 -4.2796 -4.1785 -4.1740 -3.8933 -3.8907 -3.8359 -3.8307 -3.4385 -3.4374 -3.2878 -3.2844 -3.1659 -3.1630 -2.6663 -2.6608 -2.5876 -2.5713 -2.3468 -2.3429 -2.0816 -2.0726 -1.9908 -1.9831 -1.1358 -1.1348 -0.7186 -0.7179 1.3432 1.3446 1.7683 1.7721 2.7064 2.7113 3.5399 3.5425 3.8556 3.8617 4.0675 4.0705 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 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 = 0.4000-0.5328 0.0000 ( 9190 PWs) bands (ev): -19.7265 -19.7262 -19.6614 -19.6611 -17.9081 -17.9079 -17.8110 -17.8110 -16.4201 -16.4200 -16.3823 -16.3823 -13.5914 -13.5905 -13.4024 -13.4015 -8.7223 -8.7199 -8.5942 -8.5888 -7.4778 -7.4759 -6.6018 -6.6004 -6.5744 -6.5725 -5.4502 -5.4441 -5.4123 -5.4118 -5.2105 -5.2098 -4.4794 -4.4788 -4.4057 -4.4037 -4.2593 -4.2584 -4.2358 -4.2303 -4.0934 -4.0920 -3.8344 -3.8330 -3.4072 -3.4068 -3.2897 -3.2840 -3.1509 -3.1463 -2.7154 -2.7135 -2.5589 -2.5583 -2.4374 -2.4366 -2.0713 -2.0700 -1.9466 -1.9421 -1.1225 -1.1213 -0.7238 -0.7225 1.2852 1.2862 1.7071 1.7116 3.0244 3.0268 3.6748 3.6779 3.7875 3.7901 4.0425 4.0516 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 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 = 0.4000-0.5328 0.2189 ( 9213 PWs) bands (ev): -19.7265 -19.7262 -19.6614 -19.6611 -17.9080 -17.9078 -17.8112 -17.8112 -16.4194 -16.4193 -16.3833 -16.3833 -13.5910 -13.5901 -13.4023 -13.4014 -8.7227 -8.7203 -8.5948 -8.5894 -7.4740 -7.4721 -6.6047 -6.6025 -6.5749 -6.5722 -5.4496 -5.4435 -5.4056 -5.4049 -5.2239 -5.2230 -4.4983 -4.4975 -4.3980 -4.3960 -4.2685 -4.2664 -4.2211 -4.2150 -4.0832 -4.0823 -3.8280 -3.8265 -3.4137 -3.4129 -3.3004 -3.2945 -3.1573 -3.1522 -2.7248 -2.7225 -2.5424 -2.5415 -2.4376 -2.4364 -2.0499 -2.0487 -1.9446 -1.9399 -1.1248 -1.1236 -0.7207 -0.7194 1.2723 1.2736 1.6869 1.6915 3.0422 3.0447 3.6403 3.6432 3.7736 3.7770 4.0934 4.1016 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 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 = 0.4000-0.5328-0.2189 ( 9213 PWs) bands (ev): -19.7265 -19.7262 -19.6614 -19.6611 -17.9080 -17.9078 -17.8112 -17.8112 -16.4194 -16.4193 -16.3833 -16.3833 -13.5910 -13.5901 -13.4023 -13.4014 -8.7227 -8.7203 -8.5948 -8.5894 -7.4740 -7.4721 -6.6047 -6.6025 -6.5749 -6.5722 -5.4496 -5.4435 -5.4056 -5.4049 -5.2239 -5.2230 -4.4983 -4.4975 -4.3980 -4.3960 -4.2685 -4.2664 -4.2211 -4.2150 -4.0832 -4.0823 -3.8280 -3.8265 -3.4137 -3.4129 -3.3004 -3.2945 -3.1573 -3.1522 -2.7248 -2.7225 -2.5424 -2.5415 -2.4376 -2.4364 -2.0499 -2.0487 -1.9446 -1.9399 -1.1248 -1.1236 -0.7207 -0.7194 1.2723 1.2736 1.6869 1.6915 3.0422 3.0447 3.6403 3.6432 3.7736 3.7770 4.0934 4.1016 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 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 = 0.4000-0.3245-0.0248 ( 9206 PWs) bands (ev): -19.7158 -19.7155 -19.6903 -19.6899 -17.8951 -17.8949 -17.7939 -17.7938 -16.4194 -16.4193 -16.3730 -16.3730 -13.5554 -13.5541 -13.4741 -13.4728 -8.7633 -8.7600 -8.5985 -8.5970 -7.1702 -7.1667 -6.8191 -6.8105 -6.3742 -6.3708 -5.7969 -5.7883 -5.3292 -5.3225 -5.0762 -5.0744 -4.6718 -4.6667 -4.5683 -4.5647 -4.4601 -4.4589 -4.2625 -4.2571 -3.9527 -3.9473 -3.6960 -3.6914 -3.3919 -3.3846 -3.1911 -3.1833 -3.0319 -3.0235 -2.8278 -2.8231 -2.5960 -2.5943 -2.4773 -2.4743 -2.0262 -2.0240 -1.8863 -1.8826 -1.0761 -1.0751 -0.6826 -0.6809 1.1812 1.1838 1.6267 1.6308 3.2489 3.2505 3.5193 3.5338 3.6222 3.6420 4.0244 4.0411 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 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 = 0.4000-0.3245 0.1941 ( 9229 PWs) bands (ev): -19.7158 -19.7155 -19.6903 -19.6899 -17.8950 -17.8948 -17.7940 -17.7940 -16.4193 -16.4193 -16.3732 -16.3731 -13.5551 -13.5539 -13.4739 -13.4726 -8.7639 -8.7606 -8.5992 -8.5976 -7.1688 -7.1652 -6.8176 -6.8091 -6.3713 -6.3681 -5.7905 -5.7819 -5.3300 -5.3234 -5.0782 -5.0765 -4.6738 -4.6688 -4.5929 -4.5894 -4.4670 -4.4653 -4.2748 -4.2698 -3.9434 -3.9384 -3.7000 -3.6955 -3.3862 -3.3781 -3.1855 -3.1784 -3.0309 -3.0226 -2.8202 -2.8155 -2.5775 -2.5753 -2.4686 -2.4665 -2.0184 -2.0159 -1.8824 -1.8790 -1.0785 -1.0775 -0.6828 -0.6811 1.1506 1.1534 1.5996 1.6035 3.2465 3.2475 3.5259 3.5416 3.6146 3.6343 4.0607 4.0784 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 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 = 0.4000-0.3245-0.2437 ( 9226 PWs) bands (ev): -19.7158 -19.7155 -19.6903 -19.6899 -17.8950 -17.8948 -17.7940 -17.7940 -16.4192 -16.4191 -16.3733 -16.3733 -13.5551 -13.5539 -13.4739 -13.4727 -8.7638 -8.7606 -8.5991 -8.5976 -7.1683 -7.1648 -6.8196 -6.8111 -6.3697 -6.3662 -5.7915 -5.7827 -5.3257 -5.3189 -5.0854 -5.0838 -4.6750 -4.6700 -4.5865 -4.5829 -4.4659 -4.4640 -4.2750 -4.2690 -3.9481 -3.9425 -3.6935 -3.6893 -3.3872 -3.3793 -3.1908 -3.1833 -3.0318 -3.0234 -2.8198 -2.8156 -2.5833 -2.5810 -2.4629 -2.4599 -2.0124 -2.0105 -1.8884 -1.8845 -1.0797 -1.0787 -0.6811 -0.6793 1.1550 1.1576 1.5981 1.6023 3.2393 3.2407 3.5256 3.5402 3.6396 3.6595 4.0420 4.0600 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 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 -0.3182 ev ! total energy = -236.76770955 Ry Harris-Foulkes estimate = -236.76770956 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.31816627 Ry hartree contribution = 129.30089423 Ry xc contribution = -84.24576584 Ry ewald contribution = -64.50467167 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file AsxCNx3.save init_run : 14.94s CPU 7.95s WALL ( 1 calls) electrons : 406.28s CPU 244.93s WALL ( 1 calls) Called by init_run: wfcinit : 13.78s CPU 7.21s WALL ( 1 calls) potinit : 0.36s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 351.58s CPU 215.54s WALL ( 14 calls) sum_band : 53.00s CPU 28.50s WALL ( 14 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 15 calls) v_h : 0.07s CPU 0.04s WALL ( 15 calls) v_xc : 0.27s CPU 0.14s WALL ( 15 calls) newd : 0.81s CPU 0.43s WALL ( 15 calls) mix_rho : 0.24s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.31s WALL ( 1102 calls) cegterg : 347.58s CPU 213.49s WALL ( 532 calls) Called by sum_band: sum_band:bec : 2.30s CPU 1.16s WALL ( 532 calls) addusdens : 0.52s CPU 0.32s WALL ( 14 calls) Called by *egterg: h_psi : 228.51s CPU 132.53s WALL ( 2103 calls) s_psi : 7.11s CPU 3.93s WALL ( 2103 calls) g_psi : 0.20s CPU 0.11s WALL ( 1533 calls) cdiaghg : 92.50s CPU 64.26s WALL ( 2065 calls) cegterg:over : 12.01s CPU 7.65s WALL ( 1533 calls) cegterg:upda : 7.84s CPU 4.51s WALL ( 1533 calls) cegterg:last : 1.79s CPU 1.54s WALL ( 532 calls) cdiaghg:chol : 3.02s CPU 2.14s WALL ( 2065 calls) cdiaghg:inve : 2.15s CPU 1.47s WALL ( 2065 calls) cdiaghg:para : 6.06s CPU 4.22s WALL ( 4130 calls) Called by h_psi: h_psi:vloc : 208.39s CPU 121.21s WALL ( 2103 calls) h_psi:vnl : 19.78s CPU 11.10s WALL ( 2103 calls) add_vuspsi : 9.13s CPU 5.04s WALL ( 2103 calls) General routines calbec : 15.01s CPU 8.35s WALL ( 2635 calls) fft : 1.00s CPU 0.53s WALL ( 449 calls) ffts : 0.16s CPU 0.08s WALL ( 116 calls) fftw : 244.31s CPU 140.61s WALL ( 527808 calls) interpolate : 0.37s CPU 0.19s WALL ( 116 calls) Parallel routines fft_scatter : 195.52s CPU 111.83s WALL ( 528373 calls) PWSCF : 7m14.68s CPU 4m31.12s WALL This run was terminated on: 22:56:28 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=