Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:44:57 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 61 37 10 2479 1166 168 Max 62 38 11 2482 1188 173 Sum 4429 2713 745 178585 84755 12325 bravais-lattice index = 14 lattice parameter (alat) = 15.6261 a.u. unit-cell volume = 2477.9632 (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)= 15.626144 celldm(2)= 1.000000 celldm(3)= 0.749909 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 0.749909 ) 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 1.333495 ) 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 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Sr 10.00 87.62000 Sr( 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 0.2666989), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5333978), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2666989), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5333978), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2666989), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5333978), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2666989), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5333978), 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: 178585 G-vectors FFT dimensions: ( 81, 81, 64) Smooth grid: 84755 G-vectors FFT dimensions: ( 64, 64, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 314, 108) NL pseudopotentials 0.69 Mb ( 157, 288) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2482) G-vector shells 0.01 Mb ( 1178) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 314, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.95 Mb ( 288, 2, 108) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.95304, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 3.3 total cpu time spent up to now is 22.4 secs total energy = -544.83652742 Ry Harris-Foulkes estimate = -545.01707806 Ry estimated scf accuracy < 0.39154549 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 3.8 total cpu time spent up to now is 31.3 secs total energy = -544.89354239 Ry Harris-Foulkes estimate = -544.98095846 Ry estimated scf accuracy < 0.15103211 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 3.9 total cpu time spent up to now is 40.2 secs total energy = -544.93310000 Ry Harris-Foulkes estimate = -544.93999963 Ry estimated scf accuracy < 0.01675071 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 7.3 total cpu time spent up to now is 51.7 secs total energy = -544.93674291 Ry Harris-Foulkes estimate = -544.93859879 Ry estimated scf accuracy < 0.00445211 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.95E-06, avg # of iterations = 8.0 total cpu time spent up to now is 63.6 secs total energy = -544.93758186 Ry Harris-Foulkes estimate = -544.93767531 Ry estimated scf accuracy < 0.00022476 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 4.8 total cpu time spent up to now is 72.9 secs total energy = -544.93765176 Ry Harris-Foulkes estimate = -544.93765115 Ry estimated scf accuracy < 0.00001321 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 80.9 secs total energy = -544.93765542 Ry Harris-Foulkes estimate = -544.93765549 Ry estimated scf accuracy < 0.00000069 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-10, avg # of iterations = 4.2 total cpu time spent up to now is 90.9 secs total energy = -544.93765563 Ry Harris-Foulkes estimate = -544.93765568 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 99.4 secs total energy = -544.93765568 Ry Harris-Foulkes estimate = -544.93765567 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 2.8 total cpu time spent up to now is 108.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10631 PWs) bands (ev): -28.3885 -28.3885 -28.3847 -28.3847 -28.3847 -28.3847 -28.1390 -28.1390 -28.1354 -28.1354 -28.1354 -28.1354 -11.2535 -11.2535 -11.2308 -11.2308 -11.2255 -11.2255 -11.0497 -11.0497 -11.0131 -11.0131 -10.9790 -10.9790 -10.1617 -10.1617 -10.1261 -10.1261 -10.1122 -10.1122 -10.1112 -10.1112 -10.0804 -10.0804 -10.0665 -10.0665 -9.9460 -9.9460 -9.9062 -9.9062 -9.8728 -9.8728 -9.8659 -9.8659 -9.8430 -9.8430 -9.8215 -9.8215 -4.3892 -4.3892 -3.9354 -3.9354 -3.8967 -3.8967 -1.8516 -1.8516 -1.7901 -1.7901 -1.6291 -1.6291 2.7831 2.7831 3.2517 3.2517 3.4250 3.4250 4.0608 4.0608 4.1140 4.1140 4.1360 4.1360 4.1777 4.1777 4.7260 4.7260 4.8765 4.8765 5.7252 5.7252 5.8040 5.8040 5.8468 5.8468 5.9250 5.9250 6.6527 6.6527 6.8252 6.8252 7.7697 7.7697 8.4641 8.4641 8.4884 8.4884 8.6427 8.6427 8.6758 8.6758 9.4958 9.4959 9.5186 9.5186 9.6937 9.6937 9.7098 9.7099 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 0.2667 ( 10583 PWs) bands (ev): -28.3883 -28.3883 -28.3847 -28.3847 -28.3847 -28.3847 -28.1392 -28.1392 -28.1354 -28.1354 -28.1354 -28.1354 -11.2528 -11.2528 -11.2326 -11.2326 -11.2210 -11.2210 -11.0485 -11.0485 -11.0159 -11.0158 -10.9832 -10.9832 -10.1625 -10.1625 -10.1248 -10.1248 -10.1165 -10.1165 -10.1072 -10.1072 -10.0774 -10.0774 -10.0652 -10.0651 -9.9567 -9.9567 -9.8914 -9.8914 -9.8675 -9.8675 -9.8642 -9.8637 -9.8444 -9.8438 -9.8378 -9.8378 -4.2855 -4.2855 -3.9034 -3.9034 -3.8617 -3.8617 -2.0068 -2.0068 -1.9159 -1.9159 -1.8856 -1.8856 3.3213 3.3213 3.6926 3.6926 3.8307 3.8307 4.1046 4.1046 4.1835 4.1835 4.1852 4.1919 4.2507 4.2598 4.7357 4.7357 4.8818 4.8832 5.6130 5.6130 5.7124 5.7237 5.7408 5.7408 5.8374 5.8522 6.3609 6.3609 6.5095 6.5109 7.9817 7.9817 8.7033 8.7033 8.7393 8.7438 8.8398 8.8398 8.8994 8.9022 8.9409 8.9410 9.0767 9.0768 9.2300 9.2300 9.8830 10.0130 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 0.5334 ( 10572 PWs) bands (ev): -28.3881 -28.3881 -28.3847 -28.3847 -28.3847 -28.3847 -28.1395 -28.1395 -28.1354 -28.1354 -28.1354 -28.1354 -11.2516 -11.2516 -11.2355 -11.2355 -11.2134 -11.2134 -11.0466 -11.0466 -11.0203 -11.0203 -10.9904 -10.9904 -10.1590 -10.1590 -10.1365 -10.1365 -10.1215 -10.1215 -10.0894 -10.0894 -10.0728 -10.0728 -10.0629 -10.0629 -9.9686 -9.9686 -9.8758 -9.8758 -9.8654 -9.8654 -9.8611 -9.8607 -9.8590 -9.8590 -9.8460 -9.8456 -4.0450 -4.0450 -3.8839 -3.8839 -3.7987 -3.7987 -2.2888 -2.2888 -2.2461 -2.2461 -2.1124 -2.1124 4.1846 4.1846 4.2896 4.2941 4.2981 4.2981 4.3982 4.4077 4.5026 4.5026 4.6913 4.6913 4.7214 4.7214 4.8019 4.8019 4.9156 4.9205 5.3689 5.3689 5.4454 5.4509 5.6596 5.6596 5.7448 5.7565 5.9811 5.9811 6.0913 6.0938 7.1697 7.1697 7.3412 7.3412 7.7010 7.7010 8.6514 8.6514 9.2727 9.2727 9.3187 9.3216 9.3280 9.3280 9.3793 9.3797 9.5929 9.5929 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 ( 10579 PWs) bands (ev): -28.3879 -28.3879 -28.3851 -28.3851 -28.3849 -28.3849 -28.1386 -28.1386 -28.1357 -28.1357 -28.1355 -28.1355 -11.2489 -11.2483 -11.2329 -11.2315 -11.2275 -11.2267 -11.0424 -11.0404 -11.0163 -11.0127 -10.9889 -10.9873 -10.1527 -10.1491 -10.1296 -10.1255 -10.1163 -10.1145 -10.0972 -10.0954 -10.0873 -10.0856 -10.0767 -10.0751 -9.9462 -9.9428 -9.9178 -9.9084 -9.8646 -9.8630 -9.8630 -9.8575 -9.8549 -9.8538 -9.8296 -9.8269 -4.3075 -4.3069 -3.9776 -3.9725 -3.9338 -3.9293 -1.8367 -1.8367 -1.7741 -1.7741 -1.6581 -1.6581 2.8646 2.8652 3.1681 3.1683 3.3163 3.3193 3.6977 3.7012 3.7904 3.7974 4.3873 4.3898 4.6693 4.6904 4.7192 4.7392 4.9030 4.9061 5.7716 5.7882 5.8407 5.8552 5.8987 5.9268 5.9656 5.9911 6.4457 6.4517 6.5989 6.6045 7.8876 7.8881 7.9798 7.9803 8.4600 8.4610 8.5812 8.5813 9.3719 9.3838 9.4871 9.4997 9.7444 9.7447 9.9314 9.9317 10.1531 10.1534 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 0.2667 ( 10574 PWs) bands (ev): -28.3878 -28.3878 -28.3851 -28.3851 -28.3848 -28.3848 -28.1387 -28.1387 -28.1357 -28.1357 -28.1355 -28.1355 -11.2487 -11.2477 -11.2341 -11.2324 -11.2245 -11.2235 -11.0421 -11.0400 -11.0185 -11.0152 -10.9926 -10.9909 -10.1550 -10.1512 -10.1315 -10.1256 -10.1105 -10.1093 -10.1033 -10.1008 -10.0835 -10.0822 -10.0752 -10.0732 -9.9499 -9.9470 -9.9073 -9.8976 -9.8671 -9.8659 -9.8607 -9.8556 -9.8544 -9.8505 -9.8393 -9.8358 -4.2158 -4.2151 -3.9379 -3.9335 -3.8944 -3.8905 -2.0000 -1.9996 -1.9167 -1.9160 -1.8963 -1.8959 3.3721 3.3734 3.5952 3.5960 3.7068 3.7132 3.8410 3.8448 3.9306 3.9409 4.4797 4.4849 4.6603 4.6742 4.7487 4.7517 4.8732 4.8789 5.6436 5.6683 5.7070 5.7469 5.8005 5.8200 5.8550 5.8861 6.2085 6.2225 6.3542 6.3657 8.0746 8.0764 8.2512 8.2532 8.6193 8.6207 8.7657 8.7723 9.0126 9.0245 9.1408 9.1539 9.3239 9.3290 9.6305 9.6350 9.7355 9.7409 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 0.5334 ( 10589 PWs) bands (ev): -28.3875 -28.3875 -28.3851 -28.3851 -28.3848 -28.3848 -28.1390 -28.1390 -28.1357 -28.1357 -28.1355 -28.1355 -11.2480 -11.2466 -11.2365 -11.2343 -11.2189 -11.2181 -11.0413 -11.0394 -11.0224 -11.0193 -10.9985 -10.9972 -10.1534 -10.1492 -10.1391 -10.1334 -10.1126 -10.1104 -10.0949 -10.0920 -10.0820 -10.0797 -10.0748 -10.0724 -9.9519 -9.9504 -9.8904 -9.8835 -9.8719 -9.8687 -9.8607 -9.8567 -9.8543 -9.8522 -9.8481 -9.8470 -4.0089 -4.0082 -3.8917 -3.8907 -3.8208 -3.8204 -2.2708 -2.2706 -2.2547 -2.2545 -2.1382 -2.1377 4.0715 4.0943 4.1272 4.1544 4.4317 4.4508 4.4796 4.4939 4.5629 4.5906 4.6832 4.6975 4.7158 4.7198 4.7617 4.7787 4.9462 4.9542 5.3694 5.3770 5.4870 5.5002 5.6663 5.6775 5.7529 5.7648 5.8832 5.8924 6.0401 6.0489 7.2851 7.2867 7.3507 7.3537 7.6196 7.6208 8.8521 8.8532 8.9293 8.9314 9.0581 9.0602 9.5956 9.6016 9.6552 9.6611 9.7262 9.7296 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 ( 10576 PWs) bands (ev): -28.3868 -28.3868 -28.3861 -28.3861 -28.3850 -28.3850 -28.1380 -28.1380 -28.1361 -28.1361 -28.1356 -28.1356 -11.2400 -11.2400 -11.2369 -11.2369 -11.2291 -11.2291 -11.0280 -11.0280 -11.0159 -11.0159 -11.0023 -11.0023 -10.1391 -10.1391 -10.1209 -10.1209 -10.1130 -10.1130 -10.1023 -10.1023 -10.0881 -10.0881 -10.0836 -10.0836 -9.9388 -9.9388 -9.9128 -9.9128 -9.8892 -9.8892 -9.8504 -9.8504 -9.8430 -9.8430 -9.8387 -9.8387 -4.1440 -4.1440 -4.1025 -4.1025 -3.9599 -3.9599 -1.8193 -1.8193 -1.7373 -1.7373 -1.7103 -1.7103 3.0207 3.0207 3.0390 3.0390 3.1578 3.1578 3.5872 3.5872 3.9153 3.9153 3.9732 3.9732 4.8513 4.8513 4.9266 4.9266 5.1434 5.1434 5.8270 5.8270 5.9496 5.9496 6.0470 6.0470 6.0863 6.0863 6.2235 6.2235 6.2613 6.2613 7.6124 7.6124 7.9707 7.9707 8.0466 8.0466 9.5109 9.5109 9.5259 9.5259 10.0122 10.0122 10.1702 10.1702 10.2589 10.2589 10.3240 10.3240 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 0.2667 ( 10582 PWs) bands (ev): -28.3867 -28.3867 -28.3860 -28.3860 -28.3850 -28.3850 -28.1381 -28.1381 -28.1362 -28.1362 -28.1356 -28.1356 -11.2420 -11.2389 -11.2358 -11.2354 -11.2286 -11.2282 -11.0317 -11.0264 -11.0178 -11.0172 -11.0053 -11.0050 -10.1473 -10.1363 -10.1265 -10.1207 -10.1126 -10.1101 -10.1015 -10.0990 -10.0908 -10.0870 -10.0824 -10.0808 -9.9341 -9.9323 -9.9147 -9.9103 -9.8868 -9.8859 -9.8521 -9.8517 -9.8467 -9.8461 -9.8399 -9.8382 -4.0809 -4.0801 -4.0372 -4.0363 -3.9197 -3.9190 -1.9908 -1.9901 -1.9156 -1.9135 -1.9127 -1.9099 3.4372 3.4404 3.4984 3.5063 3.5526 3.5660 3.7928 3.7959 4.0624 4.0635 4.1105 4.1121 4.8278 4.8295 4.9482 4.9514 5.0760 5.0764 5.6563 5.6586 5.8313 5.8364 5.8953 5.9087 5.9504 5.9534 6.0406 6.0482 6.1438 6.1481 7.7464 7.7472 8.2800 8.2874 8.3133 8.3240 8.9212 8.9348 8.9615 8.9754 9.4080 9.4089 9.7587 9.7610 9.8392 9.8484 10.1657 10.1725 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 0.5334 ( 10592 PWs) bands (ev): -28.3866 -28.3866 -28.3859 -28.3859 -28.3849 -28.3849 -28.1382 -28.1382 -28.1363 -28.1363 -28.1357 -28.1357 -11.2423 -11.2402 -11.2333 -11.2332 -11.2275 -11.2272 -11.0324 -11.0291 -11.0202 -11.0199 -11.0101 -11.0100 -10.1483 -10.1413 -10.1230 -10.1198 -10.1143 -10.1132 -10.0978 -10.0971 -10.0947 -10.0890 -10.0826 -10.0803 -9.9225 -9.9214 -9.9096 -9.9057 -9.8791 -9.8786 -9.8588 -9.8579 -9.8525 -9.8482 -9.8447 -9.8437 -3.9533 -3.9525 -3.9096 -3.9092 -3.8509 -3.8504 -2.2660 -2.2655 -2.2370 -2.2356 -2.1781 -2.1762 4.0080 4.0099 4.2485 4.2569 4.2707 4.2759 4.4911 4.4919 4.6293 4.6421 4.6553 4.6724 4.7049 4.7270 4.8164 4.8259 5.0230 5.0310 5.2842 5.2916 5.5760 5.5889 5.7131 5.7254 5.8007 5.8029 5.8528 5.8636 6.0225 6.0273 7.3246 7.3299 7.4030 7.4060 7.4898 7.4911 8.6317 8.6323 9.0590 9.0593 9.0715 9.0743 9.2692 9.2707 9.8424 9.8467 9.8884 9.9010 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 ( 10586 PWs) bands (ev): -28.3870 -28.3870 -28.3858 -28.3858 -28.3852 -28.3852 -28.1381 -28.1381 -28.1360 -28.1360 -28.1358 -28.1358 -11.2414 -11.2414 -11.2342 -11.2342 -11.2305 -11.2305 -11.0278 -11.0278 -11.0160 -11.0160 -11.0024 -11.0024 -10.1358 -10.1358 -10.1274 -10.1274 -10.1142 -10.1142 -10.0938 -10.0938 -10.0895 -10.0895 -10.0867 -10.0867 -9.9343 -9.9343 -9.9171 -9.9171 -9.8911 -9.8911 -9.8503 -9.8503 -9.8445 -9.8445 -9.8355 -9.8355 -4.1785 -4.1785 -4.0299 -4.0299 -3.9979 -3.9979 -1.8152 -1.8152 -1.7496 -1.7496 -1.7021 -1.7021 2.9755 2.9755 3.0766 3.0766 3.1698 3.1698 3.7076 3.7076 3.7170 3.7170 4.0207 4.0207 4.9106 4.9106 4.9892 4.9892 5.0507 5.0507 5.8744 5.8744 5.9211 5.9211 6.0108 6.0108 6.0649 6.0649 6.2023 6.2023 6.3255 6.3255 7.7488 7.7488 7.8010 7.8010 8.0705 8.0705 9.3190 9.3190 9.7342 9.7343 9.7819 9.7819 10.1021 10.1021 10.1967 10.1967 10.2879 10.2879 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 0.2667 ( 10588 PWs) bands (ev): -28.3869 -28.3869 -28.3857 -28.3857 -28.3851 -28.3851 -28.1381 -28.1381 -28.1360 -28.1360 -28.1358 -28.1358 -11.2415 -11.2408 -11.2346 -11.2336 -11.2299 -11.2285 -11.0293 -11.0286 -11.0178 -11.0175 -11.0061 -11.0041 -10.1416 -10.1380 -10.1288 -10.1262 -10.1147 -10.1121 -10.0958 -10.0953 -10.0897 -10.0878 -10.0826 -10.0825 -9.9327 -9.9323 -9.9116 -9.9112 -9.8916 -9.8890 -9.8533 -9.8481 -9.8469 -9.8421 -9.8402 -9.8399 -4.1070 -4.1070 -3.9814 -3.9808 -3.9490 -3.9480 -1.9900 -1.9895 -1.9172 -1.9158 -1.9105 -1.9098 3.4216 3.4217 3.5242 3.5258 3.5684 3.5697 3.8733 3.8745 3.8965 3.8979 4.1549 4.1554 4.8907 4.9046 4.9438 4.9607 5.0294 5.0305 5.7094 5.7275 5.7738 5.7869 5.8912 5.8947 5.9410 5.9420 6.0316 6.0434 6.1797 6.1831 7.9307 7.9321 7.9758 7.9762 8.2648 8.2667 9.0927 9.1031 9.2206 9.2329 9.2735 9.2887 9.5671 9.5740 9.9017 9.9184 9.9240 9.9352 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 0.5334 ( 10589 PWs) bands (ev): -28.3867 -28.3867 -28.3856 -28.3856 -28.3851 -28.3851 -28.1383 -28.1383 -28.1361 -28.1361 -28.1358 -28.1358 -11.2406 -11.2401 -11.2350 -11.2344 -11.2273 -11.2263 -11.0303 -11.0298 -11.0212 -11.0209 -11.0104 -11.0091 -10.1411 -10.1384 -10.1331 -10.1303 -10.1112 -10.1091 -10.0993 -10.0987 -10.0887 -10.0873 -10.0825 -10.0818 -9.9264 -9.9264 -9.9000 -9.8995 -9.8860 -9.8828 -9.8557 -9.8529 -9.8514 -9.8502 -9.8471 -9.8445 -3.9602 -3.9598 -3.8978 -3.8970 -3.8559 -3.8552 -2.2660 -2.2657 -2.2362 -2.2357 -2.1778 -2.1770 4.0776 4.0835 4.1222 4.1298 4.3174 4.3186 4.5376 4.5524 4.5544 4.5721 4.6479 4.6566 4.7490 4.7516 4.7878 4.8008 5.0491 5.0515 5.2710 5.2798 5.6133 5.6392 5.7160 5.7199 5.8062 5.8087 5.8254 5.8290 6.0546 6.0558 7.3362 7.3389 7.3872 7.3872 7.5018 7.5024 8.7325 8.7329 8.7724 8.7755 9.0028 9.0061 9.4422 9.4436 9.4802 9.4847 9.6108 9.6146 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 6.9927 ev ! total energy = -544.93765568 Ry Harris-Foulkes estimate = -544.93765568 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -98.94712188 Ry hartree contribution = 78.37105931 Ry xc contribution = -179.64524463 Ry ewald contribution = -344.71634849 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SrAs.save init_run : 7.10s CPU 3.85s WALL ( 1 calls) electrons : 153.07s CPU 102.54s WALL ( 1 calls) Called by init_run: wfcinit : 5.91s CPU 3.15s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 125.42s CPU 87.79s WALL ( 11 calls) sum_band : 23.52s CPU 12.50s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.09s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.17s CPU 0.09s WALL ( 11 calls) newd : 3.90s CPU 2.13s WALL ( 11 calls) mix_rho : 0.14s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.13s WALL ( 276 calls) cegterg : 122.35s CPU 86.21s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.40s CPU 1.74s WALL ( 132 calls) addusdens : 1.00s CPU 0.65s WALL ( 11 calls) Called by *egterg: h_psi : 80.88s CPU 49.61s WALL ( 733 calls) s_psi : 5.61s CPU 3.60s WALL ( 733 calls) g_psi : 0.05s CPU 0.05s WALL ( 589 calls) cdiaghg : 31.14s CPU 28.37s WALL ( 709 calls) cegterg:over : 3.26s CPU 2.91s WALL ( 589 calls) cegterg:upda : 2.73s CPU 1.94s WALL ( 589 calls) cegterg:last : 0.63s CPU 0.62s WALL ( 132 calls) cdiaghg:chol : 1.08s CPU 0.98s WALL ( 709 calls) cdiaghg:inve : 0.77s CPU 0.71s WALL ( 709 calls) cdiaghg:para : 1.97s CPU 1.81s WALL ( 1418 calls) Called by h_psi: h_psi:vloc : 70.36s CPU 42.94s WALL ( 733 calls) h_psi:vnl : 10.44s CPU 6.61s WALL ( 733 calls) add_vuspsi : 5.78s CPU 3.58s WALL ( 733 calls) General routines calbec : 6.98s CPU 4.23s WALL ( 865 calls) fft : 0.72s CPU 0.37s WALL ( 335 calls) ffts : 0.11s CPU 0.06s WALL ( 88 calls) fftw : 83.56s CPU 49.75s WALL ( 182660 calls) interpolate : 0.27s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 70.81s CPU 42.59s WALL ( 183083 calls) PWSCF : 2m46.40s CPU 1m53.61s WALL This run was terminated on: 17:46:50 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=