Program PWSCF v.5.4.0 starts on 20Mar2017 at 16:59:29 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 38 10 2268 1238 178 Max 59 39 11 2272 1259 185 Sum 4177 2791 769 163451 90019 13009 bravais-lattice index = 14 lattice parameter (alat) = 14.8495 a.u. unit-cell volume = 2136.7133 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 14.849467 celldm(2)= 1.000000 celldm(3)= 0.753500 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.753500 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.327141 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops. (no inversion) 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 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2654281), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5308563), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2654281), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5308563), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2654281), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5308563), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2654281), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5308563), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 163451 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 90019 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 322, 108) NL pseudopotentials 0.71 Mb ( 161, 288) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2272) G-vector shells 0.01 Mb ( 1121) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 322, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.95 Mb ( 288, 2, 108) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.96951, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 10.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 7.7 total cpu time spent up to now is 34.2 secs total energy = -574.10398085 Ry Harris-Foulkes estimate = -574.19460038 Ry estimated scf accuracy < 0.25654827 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 5.9 total cpu time spent up to now is 45.5 secs total energy = -574.13454733 Ry Harris-Foulkes estimate = -574.16651544 Ry estimated scf accuracy < 0.05460073 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.07E-05, avg # of iterations = 9.3 total cpu time spent up to now is 60.7 secs total energy = -574.15182331 Ry Harris-Foulkes estimate = -574.15748474 Ry estimated scf accuracy < 0.01311567 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.46E-05, avg # of iterations = 10.2 total cpu time spent up to now is 75.8 secs total energy = -574.15486882 Ry Harris-Foulkes estimate = -574.15562791 Ry estimated scf accuracy < 0.00190337 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.11E-06, avg # of iterations = 11.6 total cpu time spent up to now is 95.2 secs total energy = -574.15532791 Ry Harris-Foulkes estimate = -574.15535788 Ry estimated scf accuracy < 0.00007262 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 5.1 total cpu time spent up to now is 109.4 secs total energy = -574.15536982 Ry Harris-Foulkes estimate = -574.15537346 Ry estimated scf accuracy < 0.00000966 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 3.7 total cpu time spent up to now is 120.5 secs total energy = -574.15537220 Ry Harris-Foulkes estimate = -574.15537230 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 5.0 total cpu time spent up to now is 138.1 secs total energy = -574.15537254 Ry Harris-Foulkes estimate = -574.15537260 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 149.1 secs total energy = -574.15537255 Ry Harris-Foulkes estimate = -574.15537256 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 5.0 total cpu time spent up to now is 164.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11155 PWs) bands (ev): -34.1368 -34.1368 -34.1348 -34.1348 -34.1348 -34.1348 -33.8773 -33.8773 -33.8751 -33.8751 -33.8751 -33.8751 -15.4293 -15.4293 -15.4202 -15.4202 -15.4124 -15.4124 -15.2042 -15.2042 -15.1843 -15.1843 -15.1710 -15.1710 -15.0654 -15.0654 -15.0605 -15.0605 -15.0400 -15.0400 -15.0293 -15.0293 -15.0286 -15.0286 -15.0233 -15.0233 -14.8431 -14.8431 -14.8285 -14.8285 -14.8029 -14.8029 -14.7881 -14.7881 -14.7851 -14.7851 -14.7754 -14.7754 -4.9906 -4.9906 -4.5822 -4.5822 -4.5420 -4.5420 -1.7985 -1.7985 -1.7206 -1.7206 -1.6924 -1.6924 2.3105 2.3105 2.7099 2.7099 2.9148 2.9148 3.4550 3.4550 3.4681 3.4681 3.5552 3.5552 3.5652 3.5652 4.5297 4.5297 4.6772 4.6772 5.5397 5.5397 5.6095 5.6095 5.6610 5.6610 5.7302 5.7302 6.8646 6.8646 7.0409 7.0409 7.8748 7.8748 8.4723 8.4723 8.4950 8.4950 8.6514 8.6514 8.6776 8.6776 9.3353 9.3353 9.3419 9.3419 9.5193 9.5194 9.5257 9.5258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2654 ( 11214 PWs) bands (ev): -34.1368 -34.1368 -34.1348 -34.1348 -34.1348 -34.1348 -33.8774 -33.8774 -33.8751 -33.8751 -33.8751 -33.8751 -15.4291 -15.4291 -15.4212 -15.4212 -15.4112 -15.4112 -15.2028 -15.2028 -15.1883 -15.1882 -15.1711 -15.1711 -15.0691 -15.0691 -15.0595 -15.0595 -15.0398 -15.0396 -15.0306 -15.0306 -15.0278 -15.0278 -15.0197 -15.0195 -14.8443 -14.8443 -14.8255 -14.8255 -14.8033 -14.8033 -14.7868 -14.7868 -14.7842 -14.7842 -14.7794 -14.7794 -4.8837 -4.8837 -4.5288 -4.5288 -4.4804 -4.4804 -2.1057 -2.1057 -2.0257 -2.0257 -1.9320 -1.9320 2.9794 2.9794 3.2987 3.2987 3.4679 3.4679 3.5512 3.5512 3.5799 3.5799 3.6536 3.6550 3.6781 3.6798 4.5275 4.5275 4.6709 4.6712 5.3412 5.3412 5.4511 5.4539 5.4620 5.4620 5.5749 5.5776 6.5010 6.5010 6.6538 6.6541 8.0821 8.0821 8.7287 8.7287 8.7585 8.7593 8.8686 8.8686 8.9030 8.9036 9.1729 9.1729 9.3965 9.3966 9.4784 9.4784 9.6457 9.6527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5309 ( 11280 PWs) bands (ev): -34.1367 -34.1367 -34.1348 -34.1348 -34.1348 -34.1348 -33.8774 -33.8774 -33.8751 -33.8751 -33.8751 -33.8751 -15.4287 -15.4287 -15.4228 -15.4228 -15.4094 -15.4094 -15.2006 -15.2006 -15.1943 -15.1942 -15.1713 -15.1713 -15.0716 -15.0716 -15.0615 -15.0615 -15.0393 -15.0392 -15.0335 -15.0335 -15.0252 -15.0252 -15.0138 -15.0138 -14.8463 -14.8463 -14.8211 -14.8211 -14.8037 -14.8037 -14.7857 -14.7857 -14.7848 -14.7848 -14.7828 -14.7828 -4.6348 -4.6348 -4.4692 -4.4692 -4.3642 -4.3642 -2.5544 -2.5544 -2.4731 -2.4731 -2.2907 -2.2907 3.7594 3.7594 3.8545 3.8545 3.8709 3.8722 3.9640 3.9661 4.3683 4.3683 4.3958 4.3958 4.5074 4.5090 4.5638 4.5638 4.6163 4.6163 4.9648 4.9648 5.0383 5.0404 5.4251 5.4251 5.5410 5.5425 5.9545 5.9545 6.0839 6.0844 7.3702 7.3702 7.5145 7.5145 7.8680 7.8680 8.6853 8.6853 9.2578 9.2579 9.2906 9.2909 9.3003 9.3004 9.3347 9.3348 9.5920 9.5920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 11244 PWs) bands (ev): -34.1365 -34.1365 -34.1351 -34.1351 -34.1349 -34.1349 -33.8770 -33.8770 -33.8753 -33.8753 -33.8752 -33.8752 -15.4274 -15.4269 -15.4209 -15.4200 -15.4144 -15.4140 -15.2004 -15.1996 -15.1863 -15.1846 -15.1749 -15.1741 -15.0636 -15.0626 -15.0603 -15.0593 -15.0444 -15.0441 -15.0291 -15.0287 -15.0277 -15.0273 -15.0244 -15.0240 -14.8401 -14.8389 -14.8296 -14.8276 -14.8089 -14.8081 -14.7863 -14.7860 -14.7838 -14.7837 -14.7775 -14.7773 -4.9202 -4.9201 -4.6202 -4.6195 -4.5762 -4.5756 -1.7965 -1.7965 -1.7194 -1.7194 -1.6972 -1.6972 2.3744 2.3747 2.6463 2.6468 2.8163 2.8178 3.0504 3.0525 3.2223 3.2256 4.0479 4.0538 4.1836 4.2026 4.2348 4.2476 4.6294 4.6296 5.5390 5.5572 5.6241 5.6543 5.8260 5.8473 5.8652 5.8748 6.5559 6.5600 6.7334 6.7373 7.8399 7.8412 7.9708 7.9725 8.5329 8.5352 8.5968 8.5996 9.3058 9.3128 9.4324 9.4390 9.5563 9.5572 9.8227 9.8236 9.9270 9.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2654 ( 11244 PWs) bands (ev): -34.1365 -34.1365 -34.1351 -34.1351 -34.1349 -34.1349 -33.8771 -33.8771 -33.8753 -33.8753 -33.8752 -33.8752 -15.4273 -15.4267 -15.4216 -15.4207 -15.4136 -15.4132 -15.2003 -15.1989 -15.1889 -15.1875 -15.1758 -15.1745 -15.0674 -15.0658 -15.0589 -15.0578 -15.0447 -15.0434 -15.0291 -15.0285 -15.0273 -15.0271 -15.0211 -15.0209 -14.8407 -14.8396 -14.8273 -14.8252 -14.8089 -14.8081 -14.7861 -14.7852 -14.7834 -14.7828 -14.7806 -14.7800 -4.8205 -4.8204 -4.5597 -4.5591 -4.5123 -4.5117 -2.0939 -2.0939 -2.0273 -2.0272 -1.9496 -1.9494 3.0017 3.0028 3.1453 3.1456 3.2567 3.2589 3.3060 3.3118 3.4720 3.4784 4.1317 4.1425 4.2210 4.2383 4.3026 4.3061 4.6149 4.6187 5.3225 5.3398 5.3802 5.4062 5.7007 5.7080 5.7269 5.7289 6.2190 6.2239 6.4416 6.4455 8.0657 8.0675 8.2682 8.2707 8.6832 8.6841 8.8429 8.8467 9.1834 9.1901 9.3680 9.3709 9.5412 9.5512 9.5917 9.5943 9.7408 9.7432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5309 ( 11258 PWs) bands (ev): -34.1364 -34.1364 -34.1350 -34.1350 -34.1349 -34.1349 -33.8772 -33.8772 -33.8753 -33.8753 -33.8752 -33.8752 -15.4272 -15.4263 -15.4229 -15.4218 -15.4123 -15.4120 -15.1994 -15.1977 -15.1940 -15.1926 -15.1764 -15.1757 -15.0687 -15.0675 -15.0609 -15.0594 -15.0442 -15.0434 -15.0309 -15.0301 -15.0251 -15.0241 -15.0161 -15.0158 -14.8414 -14.8406 -14.8236 -14.8217 -14.8087 -14.8078 -14.7855 -14.7851 -14.7847 -14.7838 -14.7827 -14.7820 -4.5949 -4.5948 -4.4751 -4.4750 -4.3904 -4.3904 -2.5302 -2.5302 -2.4817 -2.4816 -2.3262 -2.3261 3.5372 3.5488 3.6493 3.6643 4.0501 4.0527 4.1115 4.1157 4.3749 4.3776 4.4459 4.4696 4.5327 4.5619 4.5818 4.5939 4.6253 4.6389 5.0821 5.1005 5.1430 5.1655 5.4415 5.4479 5.5608 5.5667 5.7047 5.7072 5.9870 5.9905 7.4500 7.4512 7.5019 7.5033 7.7740 7.7746 8.8568 8.8574 8.9458 8.9470 9.1677 9.1692 9.5230 9.5265 9.5753 9.5766 9.6687 9.6717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11272 PWs) bands (ev): -34.1360 -34.1360 -34.1355 -34.1355 -34.1350 -34.1350 -33.8767 -33.8767 -33.8756 -33.8756 -33.8753 -33.8753 -15.4238 -15.4238 -15.4207 -15.4207 -15.4170 -15.4170 -15.1928 -15.1928 -15.1879 -15.1879 -15.1795 -15.1795 -15.0614 -15.0614 -15.0551 -15.0551 -15.0516 -15.0516 -15.0277 -15.0277 -15.0269 -15.0269 -15.0252 -15.0252 -14.8348 -14.8348 -14.8265 -14.8265 -14.8173 -14.8173 -14.7838 -14.7838 -14.7818 -14.7818 -14.7803 -14.7803 -4.7732 -4.7732 -4.7401 -4.7401 -4.6037 -4.6037 -1.7946 -1.7946 -1.7160 -1.7160 -1.7042 -1.7042 2.5099 2.5099 2.5224 2.5224 2.6823 2.6823 2.9195 2.9195 3.4982 3.4982 3.5278 3.5278 4.4650 4.4650 4.5425 4.5425 4.7183 4.7183 5.5412 5.5412 5.9291 5.9291 5.9908 5.9908 6.0250 6.0250 6.2266 6.2266 6.2810 6.2810 7.4707 7.4707 7.9594 7.9594 8.0053 8.0053 9.4669 9.4669 9.4712 9.4712 9.8348 9.8348 10.0477 10.0477 10.1077 10.1077 10.2538 10.2540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2654 ( 11254 PWs) bands (ev): -34.1359 -34.1359 -34.1355 -34.1355 -34.1350 -34.1350 -33.8767 -33.8767 -33.8756 -33.8756 -33.8753 -33.8753 -15.4248 -15.4233 -15.4205 -15.4203 -15.4172 -15.4169 -15.1976 -15.1907 -15.1891 -15.1872 -15.1822 -15.1806 -15.0660 -15.0585 -15.0579 -15.0547 -15.0525 -15.0497 -15.0275 -15.0272 -15.0249 -15.0245 -15.0241 -15.0238 -14.8342 -14.8337 -14.8268 -14.8260 -14.8166 -14.8161 -14.7843 -14.7838 -14.7823 -14.7822 -14.7814 -14.7806 -4.6910 -4.6909 -4.6600 -4.6599 -4.5400 -4.5400 -2.0824 -2.0823 -2.0206 -2.0201 -1.9757 -1.9751 2.9704 2.9724 3.0969 3.1013 3.1113 3.1161 3.3202 3.3221 3.6796 3.6807 3.7002 3.7006 4.4276 4.4284 4.5995 4.6000 4.6852 4.6860 5.3054 5.3078 5.6677 5.6701 5.7310 5.7363 5.9163 5.9186 6.0247 6.0264 6.1222 6.1248 7.6492 7.6494 8.2904 8.2972 8.3050 8.3149 9.0403 9.0506 9.0716 9.0810 9.7153 9.7210 9.7816 9.7977 9.9673 9.9714 10.0043 10.0114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5309 ( 11254 PWs) bands (ev): -34.1359 -34.1359 -34.1355 -34.1355 -34.1350 -34.1350 -33.8767 -33.8767 -33.8756 -33.8756 -33.8753 -33.8753 -15.4250 -15.4240 -15.4199 -15.4197 -15.4173 -15.4171 -15.1985 -15.1942 -15.1890 -15.1877 -15.1855 -15.1843 -15.0656 -15.0611 -15.0578 -15.0559 -15.0524 -15.0507 -15.0271 -15.0270 -15.0227 -15.0224 -15.0205 -15.0201 -14.8326 -14.8322 -14.8264 -14.8259 -14.8145 -14.8142 -14.7849 -14.7849 -14.7836 -14.7834 -14.7825 -14.7814 -4.5224 -4.5224 -4.5030 -4.5029 -4.4269 -4.4269 -2.5077 -2.5076 -2.4706 -2.4704 -2.3802 -2.3798 3.4184 3.4191 3.8351 3.8367 3.8643 3.8664 4.0488 4.0514 4.4204 4.4207 4.4807 4.4894 4.5540 4.5663 4.5882 4.5950 4.7261 4.7357 5.0548 5.0669 5.2574 5.2723 5.4940 5.4972 5.6705 5.6737 5.7529 5.7560 5.8975 5.9025 7.4428 7.4456 7.5508 7.5512 7.6188 7.6200 8.6170 8.6173 9.0307 9.0312 9.0613 9.0625 9.1975 9.1995 9.7509 9.7575 9.7945 9.7999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 11268 PWs) bands (ev): -34.1360 -34.1360 -34.1354 -34.1354 -34.1351 -34.1351 -33.8767 -33.8767 -33.8755 -33.8755 -33.8754 -33.8754 -15.4238 -15.4238 -15.4205 -15.4205 -15.4172 -15.4172 -15.1932 -15.1932 -15.1869 -15.1869 -15.1800 -15.1800 -15.0600 -15.0600 -15.0576 -15.0576 -15.0505 -15.0505 -15.0277 -15.0277 -15.0267 -15.0267 -15.0255 -15.0255 -14.8337 -14.8337 -14.8282 -14.8282 -14.8170 -14.8170 -14.7838 -14.7838 -14.7821 -14.7821 -14.7797 -14.7797 -4.8061 -4.8061 -4.6710 -4.6710 -4.6400 -4.6400 -1.7946 -1.7946 -1.7154 -1.7154 -1.7047 -1.7047 2.4616 2.4616 2.5723 2.5723 2.6715 2.6715 3.1370 3.1370 3.1482 3.1482 3.6138 3.6138 4.5475 4.5475 4.5662 4.5662 4.6830 4.6830 5.6766 5.6766 5.6956 5.6956 5.9955 5.9955 6.0647 6.0647 6.1710 6.1710 6.4032 6.4032 7.6559 7.6559 7.7118 7.7118 8.0040 8.0040 9.3579 9.3579 9.6202 9.6202 9.6668 9.6668 9.9336 9.9336 10.0984 10.0984 10.3550 10.3557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2654 ( 11259 PWs) bands (ev): -34.1360 -34.1360 -34.1354 -34.1354 -34.1351 -34.1351 -33.8767 -33.8767 -33.8755 -33.8755 -33.8754 -33.8754 -15.4240 -15.4237 -15.4209 -15.4205 -15.4173 -15.4166 -15.1950 -15.1945 -15.1878 -15.1876 -15.1827 -15.1799 -15.0640 -15.0616 -15.0572 -15.0551 -15.0524 -15.0488 -15.0268 -15.0265 -15.0263 -15.0258 -15.0233 -15.0232 -14.8335 -14.8335 -14.8271 -14.8269 -14.8166 -14.8161 -14.7845 -14.7836 -14.7823 -14.7823 -14.7810 -14.7808 -4.7193 -4.7193 -4.6023 -4.6023 -4.5694 -4.5693 -2.0836 -2.0835 -2.0175 -2.0173 -1.9774 -1.9771 2.9941 2.9943 3.1093 3.1097 3.1447 3.1465 3.3632 3.3634 3.4418 3.4443 3.7741 3.7747 4.5229 4.5265 4.5513 4.5540 4.6989 4.7001 5.3917 5.3964 5.4847 5.4909 5.7864 5.7868 5.9410 5.9419 5.9604 5.9638 6.2345 6.2353 7.8794 7.8798 7.9216 7.9226 8.2307 8.2314 9.2718 9.2772 9.4079 9.4264 9.4930 9.5135 9.6608 9.6658 9.7728 9.7854 9.8094 9.8210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5309 ( 11264 PWs) bands (ev): -34.1360 -34.1360 -34.1354 -34.1354 -34.1350 -34.1350 -33.8768 -33.8768 -33.8755 -33.8755 -33.8754 -33.8754 -15.4238 -15.4236 -15.4215 -15.4212 -15.4168 -15.4163 -15.1952 -15.1949 -15.1911 -15.1910 -15.1846 -15.1825 -15.0641 -15.0620 -15.0589 -15.0571 -15.0519 -15.0498 -15.0264 -15.0263 -15.0239 -15.0236 -15.0197 -15.0197 -14.8331 -14.8330 -14.8250 -14.8250 -14.8152 -14.8149 -14.7846 -14.7842 -14.7841 -14.7832 -14.7825 -14.7817 -4.5359 -4.5359 -4.4828 -4.4827 -4.4335 -4.4334 -2.5096 -2.5095 -2.4665 -2.4664 -2.3825 -2.3823 3.5580 3.5594 3.6045 3.6066 3.9118 3.9126 4.1604 4.1694 4.2820 4.2970 4.4639 4.4883 4.5594 4.5746 4.5950 4.5966 4.7725 4.7744 4.9495 4.9530 5.4050 5.4180 5.4819 5.4855 5.6697 5.6714 5.7079 5.7106 5.9859 5.9870 7.4633 7.4644 7.5208 7.5212 7.6319 7.6329 8.7251 8.7265 8.7735 8.7775 9.0071 9.0092 9.3612 9.3620 9.4005 9.4032 9.5337 9.5355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2006 ev ! total energy = -574.15537256 Ry Harris-Foulkes estimate = -574.15537256 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.53594009 Ry hartree contribution = 117.87509660 Ry xc contribution = -142.31954733 Ry ewald contribution = -362.17498174 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 10 iterations Writing output data file CaAs.save init_run : 7.94s CPU 4.43s WALL ( 1 calls) electrons : 213.45s CPU 158.74s WALL ( 1 calls) Called by init_run: wfcinit : 6.78s CPU 3.75s WALL ( 1 calls) potinit : 0.19s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 179.30s CPU 140.78s WALL ( 11 calls) sum_band : 29.92s CPU 15.69s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.20s CPU 0.11s WALL ( 11 calls) newd : 3.83s CPU 2.06s WALL ( 11 calls) mix_rho : 0.22s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.13s WALL ( 276 calls) cegterg : 176.21s CPU 139.18s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.48s CPU 1.74s WALL ( 132 calls) addusdens : 0.92s CPU 0.60s WALL ( 11 calls) Called by *egterg: h_psi : 105.77s CPU 71.62s WALL ( 1074 calls) s_psi : 5.50s CPU 4.01s WALL ( 1074 calls) g_psi : 0.06s CPU 0.06s WALL ( 930 calls) cdiaghg : 58.07s CPU 56.09s WALL ( 1050 calls) cegterg:over : 4.57s CPU 4.47s WALL ( 930 calls) cegterg:upda : 3.80s CPU 3.24s WALL ( 930 calls) cegterg:last : 0.74s CPU 0.72s WALL ( 132 calls) cdiaghg:chol : 1.90s CPU 1.79s WALL ( 1050 calls) cdiaghg:inve : 1.32s CPU 1.42s WALL ( 1050 calls) cdiaghg:para : 3.58s CPU 3.38s WALL ( 2100 calls) Called by h_psi: h_psi:vloc : 95.06s CPU 64.09s WALL ( 1074 calls) h_psi:vnl : 10.56s CPU 7.43s WALL ( 1074 calls) add_vuspsi : 5.68s CPU 3.91s WALL ( 1074 calls) General routines calbec : 7.28s CPU 4.76s WALL ( 1206 calls) fft : 0.86s CPU 0.47s WALL ( 335 calls) ffts : 0.21s CPU 0.10s WALL ( 88 calls) fftw : 114.06s CPU 73.64s WALL ( 208940 calls) interpolate : 0.38s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 84.56s CPU 56.85s WALL ( 209363 calls) PWSCF : 3m48.11s CPU 2m51.15s WALL This run was terminated on: 17: 2:20 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=