Program PWSCF v.5.1.1 starts on 11Nov2015 at 13: 6:22 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), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1413 612 96 Max 40 23 7 1417 641 101 Sum 1867 1069 313 67873 30029 4727 bravais-lattice index = 14 lattice parameter (alat) = 9.1160 a.u. unit-cell volume = 690.8845 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.116038 celldm(2)= 1.000000 celldm(3)= 1.053068 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 1.053068 ) 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 0.949606 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 As read from file: /home/autes/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. # 3 for Ca read from file: /home/autes/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 O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) 6 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 -6 -5 2C3 3 4 3C2' 5 6 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1899213), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3798425), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1899213), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3798425), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1899213), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3798425), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1899213), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3798425), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1899213), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3798425), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1899213), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3798425), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1899213), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3798425), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1899213), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3798425), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1899213), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3798425), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1899213), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3798425), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 67873 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 30029 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 180, 68) NL pseudopotentials 0.20 Mb ( 90, 146) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1414) G-vector shells 0.01 Mb ( 683) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 180, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.30 Mb ( 146, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99468, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 43.4 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 54.1 secs total energy = -309.82543707 Ry Harris-Foulkes estimate = -310.99840455 Ry estimated scf accuracy < 2.75479440 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 3.1 total cpu time spent up to now is 66.1 secs total energy = -310.60876606 Ry Harris-Foulkes estimate = -310.61525334 Ry estimated scf accuracy < 0.07283079 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 8.8 total cpu time spent up to now is 85.2 secs total energy = -310.64175672 Ry Harris-Foulkes estimate = -310.64549296 Ry estimated scf accuracy < 0.03271766 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 6.4 total cpu time spent up to now is 95.9 secs total energy = -310.64390896 Ry Harris-Foulkes estimate = -310.64338655 Ry estimated scf accuracy < 0.00326790 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-06, avg # of iterations = 7.7 total cpu time spent up to now is 116.7 secs total energy = -310.64609716 Ry Harris-Foulkes estimate = -310.64538790 Ry estimated scf accuracy < 0.00218652 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 1.4 total cpu time spent up to now is 122.8 secs total energy = -310.64394191 Ry Harris-Foulkes estimate = -310.64614873 Ry estimated scf accuracy < 0.00369521 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 6.3 total cpu time spent up to now is 140.4 secs total energy = -310.64474965 Ry Harris-Foulkes estimate = -310.64477466 Ry estimated scf accuracy < 0.00014871 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 3.4 total cpu time spent up to now is 148.2 secs total energy = -310.64471919 Ry Harris-Foulkes estimate = -310.64476234 Ry estimated scf accuracy < 0.00009477 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 3.0 total cpu time spent up to now is 157.6 secs total energy = -310.64474314 Ry Harris-Foulkes estimate = -310.64474578 Ry estimated scf accuracy < 0.00000577 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.9 total cpu time spent up to now is 167.6 secs total energy = -310.64474463 Ry Harris-Foulkes estimate = -310.64474520 Ry estimated scf accuracy < 0.00000124 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 4.1 total cpu time spent up to now is 178.6 secs total energy = -310.64474517 Ry Harris-Foulkes estimate = -310.64474512 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 4.6 total cpu time spent up to now is 190.2 secs total energy = -310.64474519 Ry Harris-Foulkes estimate = -310.64474519 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-11, avg # of iterations = 2.6 total cpu time spent up to now is 197.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3777 PWs) bands (ev): -30.8405 -30.8405 -14.3624 -14.3624 -12.5835 -12.5835 -12.2384 -12.2384 -12.0716 -12.0716 -11.2285 -11.2285 -11.2056 -11.2056 -10.7606 -10.7606 -9.9146 -9.9146 -9.8795 -9.8795 -4.8835 -4.8835 -1.4405 -1.4405 0.1435 0.1435 0.6587 0.6587 0.7096 0.7096 1.6742 1.6742 1.7237 1.7237 3.9180 3.9180 4.2268 4.2268 4.2317 4.2317 4.3813 4.3813 4.9821 4.9821 4.9991 4.9991 5.7085 5.7085 5.7321 5.7321 5.7387 5.7387 5.8251 5.8251 5.8495 5.8495 9.3118 9.3118 10.5259 10.5259 14.0340 14.0340 14.4852 14.4852 14.4902 14.4902 14.5640 14.5640 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 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 0.1899 ( 3765 PWs) bands (ev): -30.8404 -30.8404 -14.4001 -14.4001 -12.4667 -12.4618 -12.2200 -12.2116 -12.1173 -12.0996 -11.1485 -11.1113 -11.1099 -11.0626 -10.9363 -10.9330 -10.0246 -9.9958 -9.9921 -9.9609 -4.8701 -4.8701 -1.2275 -1.2275 0.0927 0.0928 0.7420 0.7582 0.7964 0.8131 1.5933 1.6057 1.6415 1.6537 4.0207 4.0210 4.1658 4.1662 4.3150 4.3184 4.3402 4.3434 4.8632 4.8776 4.8785 4.8921 5.4319 5.4319 5.6822 5.7083 5.7281 5.7522 5.8557 5.8790 5.8953 5.9172 9.6087 9.6091 10.7329 10.7337 13.8206 13.8251 14.1038 14.1370 14.1671 14.2004 14.6252 14.6255 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 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 0.3798 ( 3717 PWs) bands (ev): -30.8403 -30.8403 -14.4552 -14.4552 -12.3953 -12.3887 -12.1628 -12.1537 -11.9087 -11.9085 -11.3802 -11.3791 -10.9328 -10.8959 -10.8723 -10.8294 -10.2194 -10.2100 -10.1881 -10.1738 -4.8480 -4.8480 -0.8424 -0.8424 0.0105 0.0105 0.9029 0.9135 0.9632 0.9742 1.4857 1.4930 1.5323 1.5394 3.6705 3.6707 4.3855 4.3864 4.4315 4.4333 4.4546 4.4580 4.7200 4.7202 4.7227 4.7245 4.9138 4.9140 5.6900 5.7095 5.7178 5.7365 5.9548 5.9723 5.9740 5.9913 10.0199 10.0201 11.0973 11.0979 13.5238 13.5294 13.7179 13.7337 13.7491 13.7706 14.6293 14.6294 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 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 0.1925-0.0000 ( 3759 PWs) bands (ev): -30.8403 -30.8403 -14.2528 -14.2528 -12.5475 -12.5412 -12.2512 -12.2422 -12.1130 -12.1124 -11.4238 -11.4237 -11.2364 -11.2323 -10.6992 -10.6864 -9.9982 -9.9909 -9.9631 -9.9626 -4.5336 -4.5336 -1.4635 -1.4635 0.0912 0.0919 0.7731 0.7742 0.8550 0.8552 1.5825 1.5826 2.0828 2.0849 3.6181 3.6211 4.0960 4.0969 4.3033 4.3046 4.6916 4.6923 4.8370 4.8377 5.0228 5.0244 5.1963 5.1974 5.3185 5.3202 5.7746 5.7748 5.8210 5.8219 5.9962 5.9964 9.6792 9.6807 10.6608 10.6620 14.0452 14.0914 14.2793 14.2869 14.4093 14.4175 14.5285 14.5288 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 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 0.1925 0.1899 ( 3761 PWs) bands (ev): -30.8402 -30.8402 -14.2788 -14.2786 -12.4887 -12.4832 -12.2427 -12.2360 -12.0727 -12.0644 -11.4428 -11.4405 -11.0786 -11.0713 -10.8667 -10.8572 -10.1380 -10.1343 -9.9443 -9.9409 -4.5162 -4.5162 -1.3020 -1.3019 0.0381 0.0385 0.7891 0.7929 0.9537 0.9579 1.5605 1.5615 2.0328 2.0354 3.6359 3.6394 4.2041 4.2053 4.2848 4.2853 4.5502 4.5510 4.7800 4.7810 4.9479 4.9492 5.2039 5.2066 5.3562 5.3573 5.7011 5.7018 5.8120 5.8146 5.9636 5.9659 9.8505 9.8521 10.8294 10.8306 13.7964 13.8281 14.0557 14.0781 14.3642 14.3684 14.5908 14.5943 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 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 0.1925 0.3798 ( 3738 PWs) bands (ev): -30.8401 -30.8401 -14.3179 -14.3175 -12.4443 -12.4348 -12.2203 -12.2114 -11.9054 -11.8920 -11.3400 -11.3343 -11.1925 -11.1844 -10.9499 -10.9427 -10.2353 -10.2347 -10.0556 -10.0531 -4.4878 -4.4877 -1.0160 -1.0159 -0.0470 -0.0458 0.8449 0.8473 1.0790 1.0813 1.5455 1.5461 1.9485 1.9508 3.6605 3.6644 4.0647 4.0654 4.4059 4.4068 4.5107 4.5119 4.6789 4.6795 4.8342 4.8349 5.2166 5.2173 5.2973 5.2982 5.5344 5.5354 5.8834 5.8861 5.9813 5.9837 10.1017 10.1030 11.1125 11.1132 13.6224 13.6498 13.7856 13.8089 14.0427 14.0555 14.6019 14.6039 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 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 0.3849-0.0000 ( 3781 PWs) bands (ev): -30.8399 -30.8399 -13.9658 -13.9658 -12.5098 -12.5027 -12.3448 -12.3425 -12.2430 -12.2303 -11.6893 -11.6882 -11.1843 -11.1788 -10.7258 -10.7102 -10.1372 -10.1355 -10.0969 -10.0905 -3.7692 -3.7692 -1.5910 -1.5909 0.1478 0.1487 1.0403 1.0416 1.1466 1.1467 1.5217 1.5220 2.3559 2.3599 3.3319 3.3367 3.8823 3.8826 4.1726 4.1729 4.6470 4.6477 4.6567 4.6568 4.7732 4.7746 4.9879 4.9889 5.2792 5.2826 5.6505 5.6508 5.7905 5.7911 6.0909 6.0916 10.0763 10.0783 10.9283 10.9300 13.8179 13.8217 14.1438 14.1555 14.4235 14.4344 14.4444 14.4689 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 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 0.3849 0.1899 ( 3765 PWs) bands (ev): -30.8398 -30.8398 -13.9532 -13.9521 -12.6017 -12.5828 -12.3384 -12.3214 -12.0269 -12.0003 -11.8638 -11.8476 -11.0663 -11.0620 -10.8777 -10.8695 -10.1949 -10.1945 -10.0280 -10.0235 -3.7435 -3.7433 -1.5432 -1.5431 0.0895 0.0904 0.9731 0.9757 1.2388 1.2414 1.5702 1.5708 2.3838 2.3878 3.3117 3.3171 3.9453 3.9462 4.1903 4.1909 4.4272 4.4281 4.6983 4.6994 4.8440 4.8452 5.0561 5.0578 5.2626 5.2650 5.6150 5.6165 5.8517 5.8521 5.9693 5.9705 10.1149 10.1167 10.9730 10.9743 13.7315 13.7464 14.3108 14.3421 14.3785 14.4069 14.4715 14.4850 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 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 0.3849 0.3798 ( 3746 PWs) bands (ev): -30.8396 -30.8396 -13.9334 -13.9323 -12.6042 -12.5832 -12.3499 -12.3320 -12.1137 -12.0955 -11.5702 -11.5580 -11.2388 -11.2334 -10.9498 -10.9405 -10.2959 -10.2928 -9.9415 -9.9404 -3.7027 -3.7026 -1.4614 -1.4613 -0.0040 -0.0035 0.8647 0.8656 1.4098 1.4107 1.6740 1.6745 2.3846 2.3884 3.2947 3.3003 4.0041 4.0050 4.1788 4.1796 4.4021 4.4028 4.5718 4.5728 4.8955 4.8965 5.1544 5.1555 5.2207 5.2219 5.6845 5.6858 5.7661 5.7686 5.8520 5.8552 10.1681 10.1695 11.0725 11.0732 13.7834 13.8080 14.0318 14.0498 14.4192 14.4414 14.5330 14.5368 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 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 ( 3764 PWs) bands (ev): -30.8396 -30.8396 -13.7455 -13.7455 -12.6445 -12.6445 -12.4645 -12.4645 -12.2200 -12.2200 -11.7217 -11.7217 -11.0344 -11.0344 -10.9069 -10.9069 -10.2173 -10.2173 -10.1045 -10.1045 -3.3024 -3.3024 -1.7401 -1.7401 0.2534 0.2534 1.1791 1.1791 1.2799 1.2799 1.6603 1.6603 1.9999 1.9999 3.4780 3.4780 3.6643 3.6643 4.1028 4.1028 4.4798 4.4798 4.5430 4.5430 4.6513 4.6513 5.2402 5.2402 5.3119 5.3119 5.5500 5.5500 5.7463 5.7463 6.1431 6.1431 10.1323 10.1323 11.0763 11.0763 13.6385 13.6385 14.1037 14.1037 14.4087 14.4087 14.6992 14.6992 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 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 0.1899 ( 3758 PWs) bands (ev): -30.8395 -30.8395 -13.6825 -13.6792 -12.8175 -12.7961 -12.3973 -12.3828 -12.0595 -12.0321 -11.9258 -11.9100 -11.0925 -11.0872 -10.8377 -10.8254 -10.2734 -10.2667 -10.0429 -10.0413 -3.2597 -3.2596 -1.7691 -1.7689 0.1619 0.1627 1.2366 1.2559 1.3403 1.3581 1.7309 1.7388 1.8943 1.9006 3.5636 3.5721 3.6481 3.6580 4.1304 4.1305 4.3337 4.3339 4.6570 4.6599 4.7637 4.7659 5.1170 5.1173 5.2730 5.2735 5.5698 5.5715 5.8045 5.8056 6.0631 6.0635 10.1619 10.1627 11.0229 11.0236 13.8142 13.8307 14.1954 14.2050 14.3457 14.3495 14.6128 14.6488 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 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 0.3798 ( 3762 PWs) bands (ev): -30.8394 -30.8394 -13.5534 -13.5496 -12.9464 -12.9321 -12.4197 -12.4046 -12.1966 -12.1921 -11.6244 -11.6212 -11.3352 -11.3342 -10.6753 -10.6490 -10.5064 -10.4847 -9.8870 -9.8863 -3.1913 -3.1912 -1.8145 -1.8144 0.0231 0.0235 1.2559 1.2604 1.6188 1.6233 1.7349 1.7421 1.8278 1.8346 3.6284 3.6448 3.6646 3.6824 4.1264 4.1269 4.2743 4.2747 4.6257 4.6273 4.8800 4.8820 4.9900 4.9927 5.4618 5.4634 5.5433 5.5472 5.7398 5.7415 5.9668 5.9672 10.1821 10.1827 11.0127 11.0133 13.9392 13.9568 14.2365 14.2866 14.2975 14.3327 14.5702 14.5806 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 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 = 0.1667 0.2887-0.0000 ( 3766 PWs) bands (ev): -30.8400 -30.8400 -14.0489 -14.0484 -12.5437 -12.5296 -12.3539 -12.3415 -12.1051 -12.0979 -11.6399 -11.6339 -11.2325 -11.2287 -10.7215 -10.7042 -10.1784 -10.1701 -9.9874 -9.9821 -3.9616 -3.9614 -1.5595 -1.5594 0.1164 0.1171 0.8743 0.8756 1.2066 1.2071 1.4471 1.4478 2.5507 2.5611 3.0293 3.0401 4.2021 4.2063 4.2226 4.2261 4.5903 4.5921 4.7281 4.7285 4.8963 4.8983 4.9709 4.9730 5.2701 5.2729 5.5316 5.5342 5.8995 5.9000 6.0685 6.0693 10.0085 10.0108 10.8448 10.8467 13.8877 13.9316 14.1577 14.1963 14.2728 14.2988 14.4435 14.4468 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 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 = 0.1667 0.2887 0.1899 ( 3766 PWs) bands (ev): -30.8399 -30.8399 -14.0448 -14.0446 -12.4913 -12.4799 -12.2362 -12.2146 -12.0970 -12.0617 -11.9330 -11.9224 -11.0585 -11.0465 -10.9309 -10.9278 -10.0757 -10.0697 -9.9756 -9.9665 -3.9577 -3.9577 -1.4862 -1.4861 0.0445 0.0448 0.8214 0.8229 1.1859 1.1878 1.5087 1.5098 2.4734 2.4809 3.1324 3.1407 4.0609 4.0613 4.3250 4.3257 4.6376 4.6385 4.8076 4.8090 4.9698 4.9743 5.0201 5.0215 5.2645 5.2676 5.4212 5.4241 5.9325 5.9373 6.0010 6.0055 10.0911 10.0935 10.9647 10.9668 13.7050 13.7667 14.0293 14.0596 14.4043 14.4182 14.4687 14.4713 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 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 = 0.1667 0.2887 0.3798 ( 3753 PWs) bands (ev): -30.8398 -30.8398 -14.0505 -14.0500 -12.4915 -12.4830 -12.2719 -12.2635 -11.9995 -11.9451 -11.8096 -11.7713 -11.2527 -11.2498 -10.8866 -10.8825 -10.1686 -10.1655 -9.9912 -9.9897 -3.9219 -3.9218 -1.3374 -1.3372 -0.0050 -0.0041 0.7401 0.7420 1.2956 1.2980 1.5966 1.5983 2.4605 2.4675 3.2143 3.2219 3.9839 3.9852 4.3600 4.3612 4.6474 4.6485 4.7279 4.7296 4.8600 4.8620 5.0147 5.0159 5.2312 5.2329 5.5625 5.5644 5.7019 5.7039 6.0245 6.0261 10.1825 10.1845 11.1197 11.1211 13.6143 13.7132 13.7335 13.8090 14.5056 14.5134 14.6131 14.6436 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 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 = 0.1667 0.4811-0.0000 ( 3761 PWs) bands (ev): -30.8396 -30.8396 -13.7305 -13.7274 -12.8432 -12.8238 -12.3714 -12.3576 -12.0500 -12.0298 -11.7344 -11.7180 -11.1462 -11.1400 -10.9064 -10.8936 -10.4054 -10.4021 -9.9231 -9.9213 -3.2155 -3.2150 -1.8393 -1.8393 0.2777 0.2791 0.9262 0.9299 1.2873 1.2915 1.7721 1.7780 2.3055 2.3150 3.0795 3.0859 3.4725 3.4741 4.3873 4.3897 4.5381 4.5401 4.6735 4.6750 4.7553 4.7563 5.1040 5.1052 5.2991 5.3009 5.5929 5.5958 5.7810 5.7819 6.0859 6.0870 10.1329 10.1352 10.9870 10.9889 13.6602 13.7225 13.9890 14.0170 14.2409 14.2573 14.6085 14.6462 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 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 = 0.1667 0.4811 0.1899 ( 3767 PWs) bands (ev): -30.8396 -30.8396 -13.6646 -13.6629 -12.7175 -12.6968 -12.3996 -12.3744 -12.1345 -12.1071 -12.0163 -11.9921 -11.2844 -11.2786 -10.7718 -10.7546 -10.2762 -10.2660 -9.8315 -9.8297 -3.2211 -3.2207 -1.8614 -1.8611 0.1693 0.1700 0.7952 0.7989 1.2812 1.2855 1.7717 1.7768 2.3495 2.3575 3.0854 3.0922 3.5524 3.5543 4.5362 4.5398 4.5547 4.5577 4.6943 4.6963 4.8721 4.8730 5.2137 5.2174 5.2822 5.2864 5.4568 5.4601 5.8786 5.8795 6.0563 6.0577 10.2336 10.2355 11.0705 11.0720 13.5199 13.5919 13.9549 13.9874 14.1930 14.1953 14.3114 14.3242 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 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 = 0.1667 0.4811 0.3798 ( 3768 PWs) bands (ev): -30.8394 -30.8394 -13.5859 -13.5840 -12.7184 -12.7030 -12.4483 -12.4253 -12.2093 -12.1828 -12.0338 -12.0270 -11.2444 -11.2408 -10.6882 -10.6626 -10.3346 -10.3164 -9.8676 -9.8666 -3.1811 -3.1808 -1.8590 -1.8586 0.1330 0.1332 0.7862 0.7895 1.4389 1.4426 1.8119 1.8162 2.3599 2.3665 3.1209 3.1279 3.5980 3.5997 4.4312 4.4320 4.5673 4.5689 4.6533 4.6540 4.8541 4.8555 5.1320 5.1337 5.3314 5.3331 5.5125 5.5152 5.8476 5.8494 5.9689 5.9714 10.2262 10.2281 11.0714 11.0729 13.6827 13.8004 13.8499 13.9232 14.2799 14.3144 14.4305 14.4530 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 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 = 0.3333 0.5774-0.0000 ( 3750 PWs) bands (ev): -30.8395 -30.8395 -13.4722 -13.4488 -13.2079 -13.1693 -12.3455 -12.3343 -11.8791 -11.8098 -11.7119 -11.6447 -11.3520 -11.3484 -10.8386 -10.8231 -10.6505 -10.6381 -9.8195 -9.8194 -2.5428 -2.5390 -2.3732 -2.3701 0.5141 0.5481 0.5779 0.6154 1.3036 1.3103 2.1832 2.1996 2.3495 2.3635 2.7461 2.7501 3.1358 3.1384 4.4189 4.4193 4.6739 4.6744 4.7214 4.7218 4.8680 4.8681 5.1387 5.1406 5.2158 5.2210 5.6931 5.6946 5.8624 5.8694 5.9022 5.9081 10.1278 10.1308 10.9586 10.9617 13.5996 13.7177 13.8791 13.9567 14.0583 14.0718 14.7810 14.8277 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 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 = 0.3333 0.5774 0.1899 ( 3753 PWs) bands (ev): -30.8394 -30.8394 -13.3532 -13.3419 -13.0655 -13.0407 -12.3733 -12.3387 -12.1036 -12.0654 -12.0541 -11.9898 -11.4947 -11.4922 -10.6160 -10.5637 -10.4418 -10.3966 -9.7268 -9.7266 -2.5748 -2.5695 -2.4169 -2.4119 0.4125 0.4437 0.4480 0.4823 1.1006 1.1059 2.2724 2.2900 2.4334 2.4494 2.7569 2.7579 3.2159 3.2200 4.6498 4.6514 4.6930 4.6940 4.8022 4.8029 4.8536 4.8538 5.2461 5.2519 5.3304 5.3335 5.4819 5.4842 5.9704 5.9742 5.9790 5.9813 10.2814 10.2841 11.1105 11.1123 13.3275 13.4702 13.5791 13.6873 14.1617 14.1864 14.2389 14.2507 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 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 = 0.3333 0.5774 0.3798 ( 3795 PWs) bands (ev): -30.8393 -30.8393 -13.2308 -13.2239 -12.8983 -12.8892 -12.5398 -12.5239 -12.2859 -12.2688 -12.2521 -12.2114 -11.2294 -11.2271 -10.5503 -10.4872 -10.3818 -10.3264 -9.8629 -9.8624 -2.5750 -2.5702 -2.4158 -2.4108 0.4810 0.4902 0.5148 0.5269 1.1250 1.1298 2.3332 2.3613 2.4697 2.4958 2.7803 2.7807 3.2104 3.2150 4.5905 4.5972 4.6235 4.6305 4.7904 4.7945 4.8303 4.8337 5.2150 5.2235 5.2957 5.3011 5.5127 5.5151 5.9438 5.9480 5.9523 5.9549 10.2573 10.2602 11.0619 11.0641 13.5832 13.7285 13.8213 13.9124 14.0346 14.0582 14.1185 14.1298 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 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 =-0.1667-0.2887 0.1899 ( 3766 PWs) bands (ev): -30.8399 -30.8399 -14.0567 -14.0557 -12.5932 -12.5756 -12.3918 -12.3744 -11.9788 -11.9650 -11.4065 -11.3892 -11.3798 -11.3655 -10.7117 -10.6990 -10.3802 -10.3717 -9.9912 -9.9897 -3.9287 -3.9284 -1.4659 -1.4658 0.1038 0.1047 0.8399 0.8410 1.3421 1.3426 1.4891 1.4902 2.5971 2.6095 3.0388 3.0515 4.2174 4.2200 4.3532 4.3545 4.3940 4.3951 4.5722 4.5768 4.6116 4.6166 5.0389 5.0399 5.3762 5.3766 5.6685 5.6698 5.8281 5.8295 5.9500 5.9512 10.0408 10.0427 10.9076 10.9088 13.7004 13.7109 14.2056 14.2585 14.4768 14.4780 14.4819 14.4903 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 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 =-0.1667-0.2887 0.3798 ( 3753 PWs) bands (ev): -30.8398 -30.8398 -14.0584 -14.0574 -12.5475 -12.5224 -12.3280 -12.3085 -12.0426 -12.0208 -11.4749 -11.4660 -11.1481 -11.1402 -11.0063 -11.0010 -10.3678 -10.3673 -9.9637 -9.9613 -3.9041 -3.9039 -1.3324 -1.3322 0.0246 0.0251 0.7617 0.7627 1.4076 1.4093 1.6010 1.6027 2.5371 2.5465 3.1577 3.1676 3.9777 3.9785 4.3385 4.3401 4.4930 4.4940 4.5379 4.5390 4.7566 4.7569 5.0600 5.0605 5.3439 5.3447 5.6196 5.6207 5.7879 5.7889 5.9178 5.9179 10.1314 10.1332 11.0654 11.0668 13.6734 13.6982 14.0541 14.0798 14.4067 14.4197 14.5314 14.5338 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 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 =-0.1667-0.4811 0.1899 ( 3767 PWs) bands (ev): -30.8395 -30.8395 -13.7034 -13.6989 -12.9034 -12.8823 -12.4426 -12.4326 -11.9428 -11.9056 -11.6678 -11.6435 -11.1698 -11.1617 -10.8021 -10.7902 -10.4547 -10.4488 -10.0976 -10.0969 -3.1719 -3.1715 -1.8255 -1.8253 0.3084 0.3095 1.0033 1.0056 1.4493 1.4526 1.8168 1.8220 2.2966 2.3057 3.1205 3.1272 3.5464 3.5478 4.2042 4.2053 4.3047 4.3071 4.6064 4.6092 4.6199 4.6221 5.1441 5.1448 5.4017 5.4033 5.6006 5.6022 5.8258 5.8277 5.9666 5.9681 10.0747 10.0772 10.9057 10.9083 13.8487 13.8818 14.1909 14.2074 14.3013 14.3120 14.7747 14.8190 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 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 =-0.1667-0.4811 0.3798 ( 3768 PWs) bands (ev): -30.8394 -30.8394 -13.6160 -13.6127 -12.8442 -12.8226 -12.4239 -12.4032 -12.2034 -12.1935 -11.7791 -11.7644 -11.0664 -11.0589 -10.7737 -10.7561 -10.4696 -10.4602 -10.0035 -10.0014 -3.1511 -3.1507 -1.8389 -1.8385 0.2109 0.2116 0.9047 0.9074 1.5689 1.5734 1.8611 1.8647 2.3201 2.3273 3.1463 3.1536 3.6006 3.6019 4.1561 4.1574 4.3994 4.4015 4.5913 4.5943 4.7236 4.7258 5.0983 5.1001 5.3955 5.3960 5.6958 5.6985 5.7612 5.7661 5.9064 5.9085 10.1249 10.1273 10.9619 10.9641 13.8215 13.8625 14.1605 14.1652 14.3907 14.4000 14.6623 14.6843 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 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 =-0.3333-0.5774 0.1899 ( 3753 PWs) bands (ev): -30.8394 -30.8394 -13.4558 -13.4316 -13.1941 -13.1541 -12.4707 -12.4626 -11.8805 -11.8028 -11.6913 -11.6202 -10.9850 -10.9812 -10.8959 -10.8859 -10.7093 -10.7017 -10.0669 -10.0669 -2.5238 -2.5214 -2.3461 -2.3443 0.6558 0.6860 0.7175 0.7521 1.4596 1.4668 2.2043 2.2302 2.3506 2.3735 2.7642 2.7710 3.1745 3.1753 4.0830 4.0835 4.4347 4.4366 4.4569 4.4575 4.8362 4.8369 5.2921 5.2941 5.3755 5.3766 5.7096 5.7168 5.7621 5.7670 5.8663 5.8673 10.0185 10.0217 10.8326 10.8363 13.9202 14.0028 14.0958 14.1166 14.1770 14.1812 15.1486 15.2348 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 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 =-0.3333-0.5774 0.3798 ( 3795 PWs) bands (ev): -30.8393 -30.8393 -13.3193 -13.3076 -13.0360 -13.0089 -12.5264 -12.5122 -12.1937 -12.1263 -12.0554 -11.9835 -10.9059 -10.9003 -10.6831 -10.6376 -10.5145 -10.4738 -10.1176 -10.1174 -2.5434 -2.5404 -2.3722 -2.3693 0.6282 0.6528 0.6581 0.6869 1.3379 1.3436 2.3082 2.3427 2.4321 2.4634 2.7843 2.7873 3.1719 3.1752 4.3646 4.3653 4.4018 4.4068 4.5031 4.5091 4.8006 4.8017 5.2039 5.2106 5.3213 5.3261 5.7739 5.7755 5.8145 5.8230 5.8355 5.8433 10.0954 10.0984 10.8956 10.8986 13.8400 13.9169 13.9683 13.9913 14.4250 14.4318 14.7224 14.7653 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 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 6.6127 ev ! total energy = -310.64474520 Ry Harris-Foulkes estimate = -310.64474520 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.33638277 Ry hartree contribution = 71.77867912 Ry xc contribution = -80.35331599 Ry ewald contribution = -225.73372556 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CaxAsO3x2.save init_run : 7.12s CPU 20.32s WALL ( 1 calls) electrons : 151.08s CPU 154.25s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 3.55s WALL ( 1 calls) potinit : 0.22s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 136.20s CPU 137.22s WALL ( 13 calls) sum_band : 12.44s CPU 12.86s WALL ( 13 calls) v_of_rho : 0.19s CPU 1.08s WALL ( 14 calls) v_h : 0.01s CPU 0.03s WALL ( 14 calls) v_xc : 0.16s CPU 0.66s WALL ( 14 calls) newd : 2.13s CPU 2.22s WALL ( 14 calls) mix_rho : 0.16s CPU 1.16s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.25s WALL ( 729 calls) cegterg : 133.48s CPU 134.31s WALL ( 351 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.18s WALL ( 351 calls) addusdens : 0.80s CPU 0.80s WALL ( 13 calls) Called by *egterg: h_psi : 47.86s CPU 49.74s WALL ( 1974 calls) s_psi : 5.30s CPU 5.31s WALL ( 1974 calls) g_psi : 0.11s CPU 0.12s WALL ( 1596 calls) cdiaghg : 57.28s CPU 56.92s WALL ( 1947 calls) cegterg:over : 10.59s CPU 10.21s WALL ( 1596 calls) cegterg:upda : 2.18s CPU 2.68s WALL ( 1596 calls) cegterg:last : 1.14s CPU 1.25s WALL ( 375 calls) Called by h_psi: h_psi:vloc : 35.27s CPU 36.32s WALL ( 1974 calls) h_psi:vnl : 12.50s CPU 13.27s WALL ( 1974 calls) add_vuspsi : 3.84s CPU 4.46s WALL ( 1974 calls) General routines calbec : 11.51s CPU 11.56s WALL ( 2325 calls) fft : 0.89s CPU 3.15s WALL ( 418 calls) ffts : 0.06s CPU 0.06s WALL ( 108 calls) fftw : 38.92s CPU 40.32s WALL ( 319828 calls) interpolate : 0.14s CPU 0.14s WALL ( 108 calls) Parallel routines fft_scatter : 26.39s CPU 28.07s WALL ( 320354 calls) PWSCF : 2m45.99s CPU 3m23.16s WALL This run was terminated on: 13: 9:44 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=