Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:31 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 58 35 9 2278 1073 153 Max 59 36 10 2283 1088 160 Sum 4189 2539 703 164075 77775 11227 bravais-lattice index = 14 lattice parameter (alat) = 15.1934 a.u. unit-cell volume = 2278.3926 (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 = 40.0000 Ry charge density cutoff = 263.0000 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)= 15.193397 celldm(2)= 1.000000 celldm(3)= 0.750124 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 0.750124 ) 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 1.333112 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 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 0.2666225), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5332449), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2666225), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5332449), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2666225), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5332449), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2666225), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5332449), 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: 164075 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 77775 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 276, 108) NL pseudopotentials 0.86 Mb ( 138, 408) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2280) G-vector shells 0.01 Mb ( 1011) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 276, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.34 Mb ( 408, 2, 108) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 89.95345, 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: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 2.2 total cpu time spent up to now is 21.0 secs total energy = -506.22439640 Ry Harris-Foulkes estimate = -506.58835361 Ry estimated scf accuracy < 0.64392400 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 5.4 total cpu time spent up to now is 30.2 secs total energy = -506.33196585 Ry Harris-Foulkes estimate = -506.57589558 Ry estimated scf accuracy < 0.47077579 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 3.2 total cpu time spent up to now is 37.8 secs total energy = -506.44077954 Ry Harris-Foulkes estimate = -506.44978768 Ry estimated scf accuracy < 0.02210002 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 8.6 total cpu time spent up to now is 50.1 secs total energy = -506.44657125 Ry Harris-Foulkes estimate = -506.44973728 Ry estimated scf accuracy < 0.00757199 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-06, avg # of iterations = 4.3 total cpu time spent up to now is 58.8 secs total energy = -506.44802196 Ry Harris-Foulkes estimate = -506.44835781 Ry estimated scf accuracy < 0.00075593 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.40E-07, avg # of iterations = 4.8 total cpu time spent up to now is 66.9 secs total energy = -506.44818861 Ry Harris-Foulkes estimate = -506.44819213 Ry estimated scf accuracy < 0.00002223 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 3.9 total cpu time spent up to now is 75.3 secs total energy = -506.44819720 Ry Harris-Foulkes estimate = -506.44819762 Ry estimated scf accuracy < 0.00000157 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 3.1 total cpu time spent up to now is 82.5 secs total energy = -506.44819754 Ry Harris-Foulkes estimate = -506.44819762 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 90.5 secs total energy = -506.44819764 Ry Harris-Foulkes estimate = -506.44819765 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 2.3 total cpu time spent up to now is 97.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9743 PWs) bands (ev): -27.8929 -27.8929 -27.8869 -27.8869 -27.8869 -27.8869 -27.5397 -27.5397 -27.5328 -27.5328 -27.5328 -27.5328 -10.7665 -10.7665 -10.7422 -10.7422 -10.7300 -10.7300 -10.4865 -10.4865 -10.4380 -10.4380 -10.3888 -10.3888 -9.6759 -9.6759 -9.6474 -9.6474 -9.6190 -9.6190 -9.6147 -9.6147 -9.5918 -9.5918 -9.5611 -9.5611 -9.3982 -9.3982 -9.3438 -9.3438 -9.2945 -9.2945 -9.2885 -9.2885 -9.2479 -9.2479 -9.2321 -9.2321 -3.9606 -3.9606 -3.5109 -3.5109 -3.4350 -3.4350 -0.5723 -0.5723 -0.4588 -0.4588 -0.2476 -0.2476 3.1487 3.1487 3.4243 3.4243 3.7767 3.7767 4.2608 4.2608 4.2708 4.2708 4.3324 4.3324 4.3580 4.3580 4.8521 4.8521 4.8918 4.8918 6.2346 6.2346 6.2558 6.2558 6.3578 6.3578 6.3790 6.3790 7.1832 7.1832 7.2180 7.2180 8.3625 8.3625 8.6773 8.6773 8.6780 8.6780 8.9016 8.9016 8.9104 8.9104 9.6634 9.6634 9.8782 9.8783 9.8998 9.8998 10.1923 10.2015 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 0.2666 ( 9737 PWs) bands (ev): -27.8927 -27.8927 -27.8869 -27.8869 -27.8869 -27.8869 -27.5400 -27.5400 -27.5328 -27.5328 -27.5328 -27.5328 -10.7656 -10.7656 -10.7449 -10.7449 -10.7248 -10.7248 -10.4846 -10.4846 -10.4431 -10.4428 -10.3936 -10.3936 -9.6794 -9.6794 -9.6459 -9.6459 -9.6253 -9.6253 -9.6101 -9.6101 -9.5871 -9.5863 -9.5594 -9.5591 -9.4085 -9.4085 -9.3271 -9.3271 -9.2882 -9.2882 -9.2866 -9.2849 -9.2511 -9.2511 -9.2498 -9.2482 -3.8751 -3.8751 -3.5077 -3.5077 -3.4274 -3.4274 -0.7108 -0.7108 -0.5466 -0.5466 -0.5190 -0.5190 3.6710 3.6710 3.8109 3.8109 4.0938 4.0938 4.3022 4.3094 4.3094 4.3106 4.3981 4.4104 4.4233 4.4233 4.8260 4.8260 4.8632 4.8652 6.1224 6.1224 6.1249 6.1408 6.3087 6.3122 6.3122 6.3319 6.8773 6.8773 6.9013 6.9042 8.5850 8.5850 8.9531 8.9531 8.9551 8.9637 9.1539 9.1539 9.1692 9.1739 9.1835 9.1835 9.7403 9.7403 9.9996 9.9996 10.3299 10.3317 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 0.5332 ( 9803 PWs) bands (ev): -27.8923 -27.8923 -27.8869 -27.8869 -27.8869 -27.8869 -27.5404 -27.5404 -27.5328 -27.5328 -27.5328 -27.5328 -10.7641 -10.7641 -10.7493 -10.7492 -10.7159 -10.7159 -10.4817 -10.4817 -10.4509 -10.4507 -10.4019 -10.4019 -9.6777 -9.6777 -9.6565 -9.6565 -9.6334 -9.6334 -9.5948 -9.5948 -9.5792 -9.5787 -9.5561 -9.5558 -9.4205 -9.4205 -9.3096 -9.3096 -9.2822 -9.2810 -9.2810 -9.2810 -9.2777 -9.2777 -9.2512 -9.2501 -3.6854 -3.6854 -3.5412 -3.5412 -3.4151 -3.4151 -0.9350 -0.9350 -0.8756 -0.8756 -0.6764 -0.6764 4.3885 4.3885 4.3993 4.4035 4.4931 4.4931 4.4951 4.5084 4.5312 4.5312 4.7100 4.7100 4.7192 4.7192 4.8645 4.8645 4.8746 4.8796 5.8489 5.8497 5.8497 5.8561 6.1854 6.1984 6.1984 6.2027 6.6043 6.6043 6.6055 6.6085 7.9546 7.9546 8.1793 8.1793 8.7270 8.7270 9.2155 9.2155 9.5667 9.5667 9.5806 9.5863 9.6540 9.6540 9.6763 9.6767 10.0881 10.0881 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 ( 9758 PWs) bands (ev): -27.8920 -27.8920 -27.8877 -27.8877 -27.8872 -27.8872 -27.5392 -27.5392 -27.5332 -27.5332 -27.5330 -27.5330 -10.7613 -10.7602 -10.7442 -10.7422 -10.7329 -10.7320 -10.4768 -10.4739 -10.4424 -10.4375 -10.4016 -10.3997 -9.6667 -9.6622 -9.6496 -9.6455 -9.6223 -9.6207 -9.6018 -9.6001 -9.5993 -9.5958 -9.5740 -9.5716 -9.3958 -9.3913 -9.3576 -9.3466 -9.2868 -9.2858 -9.2805 -9.2743 -9.2679 -9.2628 -9.2418 -9.2374 -3.8756 -3.8747 -3.5468 -3.5422 -3.4742 -3.4705 -0.5528 -0.5528 -0.4374 -0.4374 -0.2857 -0.2857 3.1974 3.1989 3.3370 3.3374 3.6349 3.6401 3.9098 3.9108 4.0421 4.0469 4.5190 4.5234 4.7397 4.7529 4.8679 4.8820 4.9966 5.0025 6.2602 6.2629 6.3083 6.3086 6.4055 6.4234 6.4371 6.4523 6.9737 6.9806 7.0139 7.0207 8.2302 8.2335 8.3058 8.3104 8.7972 8.7981 8.9493 8.9496 9.5722 9.5810 9.6516 9.6629 10.1378 10.1385 10.4383 10.4385 10.6256 10.6257 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 0.2666 ( 9732 PWs) bands (ev): -27.8918 -27.8918 -27.8876 -27.8876 -27.8871 -27.8871 -27.5394 -27.5394 -27.5332 -27.5332 -27.5330 -27.5330 -10.7611 -10.7595 -10.7461 -10.7438 -10.7295 -10.7284 -10.4765 -10.4733 -10.4463 -10.4417 -10.4063 -10.4042 -9.6721 -9.6667 -9.6488 -9.6429 -9.6192 -9.6182 -9.6069 -9.6051 -9.5933 -9.5913 -9.5728 -9.5693 -9.3988 -9.3948 -9.3455 -9.3342 -9.2900 -9.2853 -9.2779 -9.2715 -9.2673 -9.2656 -9.2514 -9.2455 -3.8048 -3.8039 -3.5351 -3.5316 -3.4612 -3.4586 -0.7003 -0.6999 -0.5504 -0.5491 -0.5337 -0.5325 3.6577 3.6602 3.7340 3.7349 3.9440 3.9510 4.0361 4.0395 4.1806 4.1872 4.5900 4.5962 4.7433 4.7540 4.8592 4.8651 4.9322 4.9350 6.1614 6.1642 6.2091 6.2169 6.3042 6.3113 6.3390 6.3496 6.7410 6.7508 6.7934 6.8019 8.4332 8.4356 8.5806 8.5839 9.0129 9.0153 9.0704 9.0721 9.5845 9.5932 9.7996 9.8030 9.8583 9.8636 9.9899 10.0075 10.0867 10.0907 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 0.5332 ( 9734 PWs) bands (ev): -27.8915 -27.8915 -27.8876 -27.8876 -27.8871 -27.8871 -27.5397 -27.5397 -27.5333 -27.5333 -27.5330 -27.5330 -10.7605 -10.7582 -10.7497 -10.7468 -10.7232 -10.7223 -10.4754 -10.4722 -10.4531 -10.4487 -10.4138 -10.4122 -9.6715 -9.6659 -9.6567 -9.6502 -9.6230 -9.6207 -9.6004 -9.5967 -9.5887 -9.5861 -9.5715 -9.5678 -9.4009 -9.3984 -9.3261 -9.3180 -9.2935 -9.2888 -9.2800 -9.2742 -9.2705 -9.2643 -9.2590 -9.2548 -3.6543 -3.6536 -3.5402 -3.5398 -3.4391 -3.4387 -0.9163 -0.9159 -0.8814 -0.8811 -0.7135 -0.7129 4.2529 4.2586 4.2870 4.2928 4.4952 4.5006 4.5463 4.5575 4.6053 4.6120 4.7184 4.7225 4.7547 4.7562 4.8333 4.8399 4.9576 4.9634 5.8490 5.8514 5.9684 5.9710 6.1819 6.1878 6.2236 6.2297 6.4806 6.4846 6.6006 6.6029 8.0571 8.0583 8.2072 8.2085 8.5666 8.5685 9.2408 9.2433 9.3221 9.3241 9.5829 9.5854 9.9857 9.9942 10.0549 10.0587 10.1199 10.1332 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 ( 9714 PWs) bands (ev): -27.8905 -27.8905 -27.8890 -27.8890 -27.8873 -27.8873 -27.5386 -27.5386 -27.5337 -27.5337 -27.5331 -27.5331 -10.7519 -10.7519 -10.7460 -10.7460 -10.7362 -10.7362 -10.4582 -10.4582 -10.4415 -10.4415 -10.4191 -10.4191 -9.6560 -9.6560 -9.6345 -9.6345 -9.6218 -9.6218 -9.6115 -9.6115 -9.5901 -9.5901 -9.5863 -9.5863 -9.3849 -9.3849 -9.3486 -9.3486 -9.3156 -9.3156 -9.2673 -9.2673 -9.2553 -9.2553 -9.2514 -9.2514 -3.7246 -3.7246 -3.6433 -3.6433 -3.5097 -3.5097 -0.5298 -0.5298 -0.3917 -0.3917 -0.3516 -0.3516 3.2231 3.2231 3.2705 3.2705 3.4858 3.4858 3.7920 3.7920 4.1557 4.1557 4.2491 4.2491 4.8722 4.8722 5.0103 5.0103 5.1851 5.1851 6.2834 6.2834 6.4180 6.4180 6.5344 6.5344 6.5633 6.5633 6.7069 6.7069 6.7454 6.7454 8.0587 8.0587 8.2736 8.2736 8.4539 8.4539 9.7281 9.7281 9.7672 9.7672 10.1504 10.1504 10.6840 10.6840 10.7436 10.7436 10.8594 10.8594 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 0.2666 ( 9734 PWs) bands (ev): -27.8903 -27.8903 -27.8889 -27.8889 -27.8873 -27.8873 -27.5387 -27.5387 -27.5338 -27.5338 -27.5331 -27.5331 -10.7548 -10.7505 -10.7448 -10.7444 -10.7363 -10.7354 -10.4645 -10.4558 -10.4442 -10.4426 -10.4242 -10.4230 -9.6660 -9.6510 -9.6410 -9.6291 -9.6245 -9.6219 -9.6077 -9.6009 -9.5964 -9.5943 -9.5867 -9.5804 -9.3779 -9.3778 -9.3528 -9.3443 -9.3145 -9.3098 -9.2683 -9.2679 -9.2626 -9.2601 -9.2531 -9.2472 -3.6876 -3.6868 -3.6026 -3.6018 -3.4961 -3.4952 -0.6865 -0.6856 -0.5587 -0.5563 -0.5483 -0.5446 3.5964 3.5981 3.6847 3.6855 3.8233 3.8295 3.9799 3.9822 4.2999 4.3047 4.3514 4.3573 4.8392 4.8398 5.0154 5.0184 5.0930 5.0943 6.2151 6.2158 6.2682 6.2730 6.4016 6.4070 6.4534 6.4545 6.4986 6.5031 6.6781 6.6846 8.1832 8.1834 8.6007 8.6033 8.6931 8.6961 9.4104 9.4165 9.4736 9.4780 10.1036 10.1126 10.1489 10.1560 10.2858 10.2884 10.6141 10.6309 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 0.5332 ( 9700 PWs) bands (ev): -27.8902 -27.8902 -27.8888 -27.8888 -27.8872 -27.8872 -27.5389 -27.5389 -27.5340 -27.5340 -27.5332 -27.5332 -10.7554 -10.7525 -10.7420 -10.7419 -10.7357 -10.7351 -10.4659 -10.4604 -10.4466 -10.4457 -10.4319 -10.4312 -9.6665 -9.6568 -9.6361 -9.6286 -9.6256 -9.6229 -9.6052 -9.6019 -9.5993 -9.5934 -9.5866 -9.5796 -9.3653 -9.3647 -9.3479 -9.3410 -9.3057 -9.3020 -9.2758 -9.2744 -9.2688 -9.2619 -9.2554 -9.2536 -3.6194 -3.6189 -3.5300 -3.5297 -3.4753 -3.4746 -0.9140 -0.9134 -0.8524 -0.8510 -0.7699 -0.7677 4.1896 4.1897 4.3259 4.3277 4.3467 4.3482 4.5410 4.5455 4.6353 4.6395 4.7440 4.7535 4.7579 4.7652 4.8494 4.8502 5.0454 5.0459 5.8340 5.8354 6.1204 6.1230 6.2300 6.2337 6.2525 6.2575 6.3888 6.3906 6.5970 6.6005 8.0725 8.0746 8.2637 8.2657 8.3562 8.3596 9.1513 9.1524 9.4593 9.4617 9.5342 9.5371 9.7777 9.7849 10.2884 10.2980 10.3894 10.3925 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 ( 9731 PWs) bands (ev): -27.8906 -27.8906 -27.8887 -27.8887 -27.8875 -27.8875 -27.5386 -27.5386 -27.5335 -27.5335 -27.5332 -27.5332 -10.7527 -10.7527 -10.7442 -10.7442 -10.7372 -10.7372 -10.4576 -10.4576 -10.4421 -10.4421 -10.4190 -10.4190 -9.6511 -9.6511 -9.6434 -9.6434 -9.6231 -9.6231 -9.6026 -9.6026 -9.5930 -9.5930 -9.5873 -9.5873 -9.3786 -9.3786 -9.3564 -9.3564 -9.3159 -9.3159 -9.2677 -9.2677 -9.2571 -9.2571 -9.2473 -9.2473 -3.7483 -3.7483 -3.5913 -3.5913 -3.5380 -3.5380 -0.5264 -0.5264 -0.4044 -0.4044 -0.3425 -0.3425 3.2196 3.2196 3.2828 3.2828 3.4358 3.4358 3.9669 3.9669 3.9870 3.9870 4.2644 4.2644 4.9198 4.9198 5.0304 5.0304 5.1380 5.1380 6.3336 6.3336 6.3776 6.3776 6.5060 6.5060 6.5350 6.5350 6.7237 6.7237 6.7790 6.7790 8.1223 8.1223 8.2356 8.2356 8.4537 8.4537 9.5788 9.5788 9.8837 9.8837 9.9513 9.9513 10.6000 10.6000 10.6721 10.6721 10.9409 10.9409 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 0.2666 ( 9741 PWs) bands (ev): -27.8905 -27.8905 -27.8886 -27.8886 -27.8874 -27.8874 -27.5387 -27.5387 -27.5336 -27.5336 -27.5333 -27.5333 -10.7533 -10.7518 -10.7455 -10.7436 -10.7370 -10.7350 -10.4602 -10.4587 -10.4449 -10.4442 -10.4248 -10.4216 -9.6596 -9.6524 -9.6432 -9.6403 -9.6224 -9.6217 -9.6021 -9.6017 -9.5961 -9.5921 -9.5858 -9.5826 -9.3762 -9.3759 -9.3512 -9.3492 -9.3181 -9.3109 -9.2715 -9.2638 -9.2613 -9.2553 -9.2531 -9.2498 -3.7033 -3.7030 -3.5673 -3.5664 -3.5156 -3.5145 -0.6856 -0.6850 -0.5551 -0.5535 -0.5510 -0.5501 3.5919 3.5921 3.7036 3.7044 3.7741 3.7754 4.1258 4.1268 4.1529 4.1537 4.3758 4.3766 4.8859 4.8990 4.9685 4.9857 5.0978 5.0998 6.2280 6.2430 6.3100 6.3187 6.3317 6.3365 6.4043 6.4108 6.5834 6.5904 6.6600 6.6608 8.3144 8.3148 8.4057 8.4058 8.6491 8.6496 9.5310 9.5357 9.7527 9.7567 9.9138 9.9209 10.0857 10.0916 10.2463 10.2573 10.3168 10.3293 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 0.5332 ( 9724 PWs) bands (ev): -27.8903 -27.8903 -27.8885 -27.8885 -27.8873 -27.8873 -27.5389 -27.5389 -27.5337 -27.5337 -27.5334 -27.5334 -10.7524 -10.7511 -10.7466 -10.7451 -10.7345 -10.7331 -10.4614 -10.4602 -10.4502 -10.4493 -10.4314 -10.4292 -9.6584 -9.6533 -9.6471 -9.6436 -9.6196 -9.6180 -9.6053 -9.6052 -9.5943 -9.5912 -9.5847 -9.5816 -9.3697 -9.3697 -9.3386 -9.3367 -9.3120 -9.3047 -9.2734 -9.2683 -9.2660 -9.2626 -9.2599 -9.2552 -3.6218 -3.6214 -3.5271 -3.5264 -3.4759 -3.4752 -0.9144 -0.9140 -0.8509 -0.8504 -0.7699 -0.7689 4.2045 4.2108 4.2771 4.2860 4.3816 4.3826 4.5640 4.5689 4.6195 4.6255 4.7069 4.7076 4.7644 4.7782 4.8316 4.8443 5.0698 5.0698 5.8136 5.8188 6.1442 6.1599 6.2281 6.2281 6.2669 6.2699 6.3674 6.3756 6.6191 6.6198 8.0971 8.0987 8.2411 8.2424 8.3579 8.3598 9.1984 9.1985 9.3135 9.3143 9.5321 9.5324 9.8880 9.8892 9.9824 9.9856 10.1538 10.1565 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 7.6262 ev ! total energy = -506.44819765 Ry Harris-Foulkes estimate = -506.44819765 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -92.21259438 Ry hartree contribution = 76.33210527 Ry xc contribution = -136.84164723 Ry ewald contribution = -353.72606132 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SrP.save init_run : 7.39s CPU 3.94s WALL ( 1 calls) electrons : 142.80s CPU 91.62s WALL ( 1 calls) Called by init_run: wfcinit : 5.56s CPU 2.92s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 112.21s CPU 75.58s WALL ( 11 calls) sum_band : 23.76s CPU 12.51s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.20s CPU 0.11s WALL ( 11 calls) newd : 6.76s CPU 3.47s WALL ( 11 calls) mix_rho : 0.18s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.16s WALL ( 276 calls) cegterg : 107.67s CPU 73.20s WALL ( 132 calls) Called by sum_band: sum_band:bec : 6.19s CPU 3.13s WALL ( 132 calls) addusdens : 1.41s CPU 0.90s WALL ( 11 calls) Called by *egterg: h_psi : 70.82s CPU 42.66s WALL ( 703 calls) s_psi : 8.31s CPU 5.08s WALL ( 703 calls) g_psi : 0.11s CPU 0.04s WALL ( 559 calls) cdiaghg : 24.64s CPU 21.71s WALL ( 679 calls) cegterg:over : 3.06s CPU 2.46s WALL ( 559 calls) cegterg:upda : 2.44s CPU 1.72s WALL ( 559 calls) cegterg:last : 0.52s CPU 0.52s WALL ( 132 calls) cdiaghg:chol : 0.92s CPU 0.88s WALL ( 679 calls) cdiaghg:inve : 0.73s CPU 0.63s WALL ( 679 calls) cdiaghg:para : 1.56s CPU 1.45s WALL ( 1358 calls) Called by h_psi: h_psi:vloc : 54.80s CPU 32.96s WALL ( 703 calls) h_psi:vnl : 15.87s CPU 9.62s WALL ( 703 calls) add_vuspsi : 9.37s CPU 5.61s WALL ( 703 calls) General routines calbec : 9.52s CPU 5.57s WALL ( 835 calls) fft : 0.74s CPU 0.39s WALL ( 335 calls) ffts : 0.12s CPU 0.06s WALL ( 88 calls) fftw : 64.25s CPU 37.78s WALL ( 185272 calls) interpolate : 0.21s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 51.83s CPU 30.71s WALL ( 185695 calls) PWSCF : 2m36.24s CPU 1m42.63s WALL This run was terminated on: 6:46:14 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=