Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:29:20 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 30 8 2050 892 136 Max 53 31 9 2057 913 143 Sum 1891 1099 313 73901 32511 5053 bravais-lattice index = 14 lattice parameter (alat) = 9.1803 a.u. unit-cell volume = 748.3796 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.180289 celldm(2)= 1.000000 celldm(3)= 1.116921 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 1.116921 ) 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 0.895319 ) PseudoPot. # 1 for O read from file: /users/gautes/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: /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. # 3 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 O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with 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 ) isym = 7 inversion 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 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' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] 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 0.1790638), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3581275), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1790638), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3581275), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1790638), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3581275), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1790638), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3581275), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1790638), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3581275), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1790638), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3581275), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1790638), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3581275), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1790638), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3581275), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1790638), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3581275), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1790638), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3581275), 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: 73901 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 32511 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 236, 68) NL pseudopotentials 0.26 Mb ( 118, 146) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2057) G-vector shells 0.01 Mb ( 975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 236, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) 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 55.99194, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 8.5 secs total energy = -304.35790335 Ry Harris-Foulkes estimate = -306.24870011 Ry estimated scf accuracy < 2.53329749 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.1 secs total energy = -305.24760649 Ry Harris-Foulkes estimate = -306.58666221 Ry estimated scf accuracy < 2.79507330 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-03, avg # of iterations = 1.2 total cpu time spent up to now is 17.1 secs total energy = -305.23202457 Ry Harris-Foulkes estimate = -305.48173692 Ry estimated scf accuracy < 0.39710070 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-04, avg # of iterations = 5.3 total cpu time spent up to now is 23.8 secs total energy = -305.78726038 Ry Harris-Foulkes estimate = -306.01284546 Ry estimated scf accuracy < 0.78060232 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 26.8 secs total energy = -305.69173117 Ry Harris-Foulkes estimate = -305.80637054 Ry estimated scf accuracy < 0.33860738 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 2.4 total cpu time spent up to now is 30.7 secs total energy = -305.77450740 Ry Harris-Foulkes estimate = -305.77556611 Ry estimated scf accuracy < 0.00425477 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-06, avg # of iterations = 6.0 total cpu time spent up to now is 38.2 secs total energy = -305.77853775 Ry Harris-Foulkes estimate = -305.77862133 Ry estimated scf accuracy < 0.00044126 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41.4 secs total energy = -305.77843742 Ry Harris-Foulkes estimate = -305.77854648 Ry estimated scf accuracy < 0.00024318 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 46.2 secs total energy = -305.77852150 Ry Harris-Foulkes estimate = -305.77852855 Ry estimated scf accuracy < 0.00007764 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 49.1 secs total energy = -305.77849479 Ry Harris-Foulkes estimate = -305.77852203 Ry estimated scf accuracy < 0.00006195 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 3.0 total cpu time spent up to now is 53.0 secs total energy = -305.77850154 Ry Harris-Foulkes estimate = -305.77850367 Ry estimated scf accuracy < 0.00001042 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 56.9 secs total energy = -305.77850216 Ry Harris-Foulkes estimate = -305.77850333 Ry estimated scf accuracy < 0.00000785 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 1.7 total cpu time spent up to now is 60.0 secs total energy = -305.77850075 Ry Harris-Foulkes estimate = -305.77850241 Ry estimated scf accuracy < 0.00000662 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 63.0 secs total energy = -305.77849920 Ry Harris-Foulkes estimate = -305.77850100 Ry estimated scf accuracy < 0.00000360 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-09, avg # of iterations = 3.0 total cpu time spent up to now is 67.2 secs total energy = -305.77850014 Ry Harris-Foulkes estimate = -305.77850017 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 3.3 total cpu time spent up to now is 72.0 secs total energy = -305.77850015 Ry Harris-Foulkes estimate = -305.77850018 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-11, avg # of iterations = 1.3 total cpu time spent up to now is 75.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4001 PWs) bands (ev): -25.5839 -25.5839 -14.9819 -14.9819 -11.7743 -11.7743 -11.7611 -11.7611 -11.7465 -11.7465 -10.4180 -10.4180 -10.3802 -10.3802 -8.2420 -8.2420 -7.1942 -7.1942 -7.1057 -7.1057 -5.6281 -5.6281 -0.8219 -0.8219 -0.4239 -0.4239 0.6490 0.6490 0.6955 0.6955 1.0415 1.0415 1.1023 1.1023 4.0293 4.0293 4.1275 4.1275 4.1319 4.1319 4.8341 4.8341 5.3317 5.3317 5.3838 5.3838 5.3906 5.3906 5.4352 5.4352 5.4508 5.4508 5.5603 5.5603 5.5812 5.5812 9.7599 9.7599 11.4755 11.4755 13.8645 13.8645 14.3301 14.3301 14.4760 14.4760 14.5180 14.5180 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 0.1791 ( 4042 PWs) bands (ev): -25.5837 -25.5837 -14.9934 -14.9934 -11.7840 -11.7840 -11.7534 -11.7534 -11.7199 -11.7199 -10.3814 -10.3814 -10.3543 -10.3543 -8.3019 -8.3019 -7.2386 -7.2386 -7.1778 -7.1778 -5.6233 -5.6233 -0.6301 -0.6301 -0.4443 -0.4443 0.7693 0.7693 0.8251 0.8251 1.0078 1.0078 1.0679 1.0679 4.1302 4.1302 4.1956 4.1956 4.1995 4.1995 4.6308 4.6308 5.1601 5.1601 5.1857 5.1857 5.2154 5.2154 5.3742 5.3742 5.3945 5.3945 5.6199 5.6199 5.6408 5.6408 10.0456 10.0456 11.6064 11.6064 13.7733 13.7733 14.0983 14.0983 14.2350 14.2350 14.2534 14.2534 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 0.3581 ( 4084 PWs) bands (ev): -25.5833 -25.5833 -15.0117 -15.0117 -11.7983 -11.7983 -11.7642 -11.7642 -11.6527 -11.6527 -10.3200 -10.3200 -10.3116 -10.3116 -8.4020 -8.4020 -7.3106 -7.3106 -7.2916 -7.2916 -5.6155 -5.6155 -0.4772 -0.4772 -0.2912 -0.2912 0.9441 0.9441 0.9913 0.9913 0.9994 0.9994 1.0680 1.0680 4.1982 4.1982 4.3322 4.3322 4.3326 4.3326 4.3793 4.3793 4.8388 4.8388 4.8510 4.8510 4.8623 4.8623 5.3324 5.3324 5.3589 5.3589 5.7012 5.7012 5.7209 5.7209 10.4842 10.4842 11.8314 11.8314 13.5813 13.5813 13.8272 13.8272 13.9000 13.9000 13.9291 13.9291 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 ( 4037 PWs) bands (ev): -25.5832 -25.5832 -14.8557 -14.8557 -12.1000 -12.1000 -11.8230 -11.8230 -11.6627 -11.6627 -10.4424 -10.4424 -10.3584 -10.3584 -8.2731 -8.2731 -7.2284 -7.2284 -7.1271 -7.1271 -5.2024 -5.2024 -0.9256 -0.9256 -0.4397 -0.4397 0.7494 0.7494 0.8092 0.8092 1.0571 1.0571 1.4719 1.4719 3.5828 3.5828 4.0396 4.0396 4.3243 4.3243 4.7407 4.7407 4.9637 4.9637 5.0553 5.0553 5.2440 5.2440 5.3684 5.3684 5.4648 5.4648 5.6458 5.6458 5.8179 5.8179 10.2415 10.2415 11.5107 11.5107 13.8560 13.8560 14.3787 14.3787 14.4465 14.4465 14.5821 14.5821 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 0.1791 ( 4058 PWs) bands (ev): -25.5830 -25.5830 -14.8641 -14.8641 -12.1024 -12.1024 -11.8245 -11.8245 -11.6277 -11.6277 -10.4390 -10.4390 -10.3416 -10.3416 -8.3144 -8.3144 -7.2712 -7.2712 -7.1606 -7.1606 -5.1893 -5.1893 -0.7950 -0.7950 -0.4652 -0.4652 0.7638 0.7638 0.9557 0.9557 1.0647 1.0647 1.4533 1.4533 3.6041 3.6041 4.0973 4.0973 4.3933 4.3933 4.6254 4.6254 4.8850 4.8850 5.0091 5.0091 5.1232 5.1232 5.3212 5.3212 5.3968 5.3968 5.6579 5.6579 5.7782 5.7782 10.4281 10.4281 11.6327 11.6327 13.7097 13.7097 14.1538 14.1538 14.3078 14.3078 14.5079 14.5079 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 0.3581 ( 4070 PWs) bands (ev): -25.5827 -25.5827 -14.8774 -14.8774 -12.1045 -12.1045 -11.8318 -11.8318 -11.5652 -11.5652 -10.4055 -10.4055 -10.3469 -10.3469 -8.3746 -8.3746 -7.3162 -7.3162 -7.2419 -7.2419 -5.1686 -5.1686 -0.5632 -0.5632 -0.5061 -0.5061 0.8757 0.8757 1.0224 1.0224 1.1564 1.1564 1.4245 1.4245 3.6538 3.6538 4.1822 4.1822 4.3185 4.3185 4.6193 4.6193 4.8130 4.8130 4.8438 4.8438 5.0620 5.0620 5.1174 5.1174 5.2629 5.2629 5.7039 5.7039 5.7390 5.7390 10.7215 10.7215 11.8552 11.8552 13.6415 13.6415 13.8138 13.8138 14.0081 14.0081 14.2981 14.2981 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 ( 4064 PWs) bands (ev): -25.5818 -25.5818 -14.5087 -14.5087 -12.7978 -12.7978 -11.9315 -11.9315 -11.4080 -11.4080 -10.6133 -10.6133 -10.3091 -10.3091 -8.3313 -8.3313 -7.2984 -7.2984 -7.1571 -7.1571 -4.2548 -4.2548 -1.2923 -1.2923 -0.2616 -0.2616 0.8675 0.8675 1.0743 1.0743 1.1421 1.1421 2.0383 2.0383 3.0188 3.0188 3.6150 3.6150 4.0068 4.0068 4.6094 4.6094 4.8312 4.8312 4.8940 4.8940 5.0127 5.0127 5.3754 5.3754 5.5784 5.5784 5.6236 5.6236 5.8771 5.8771 11.0017 11.0017 11.4906 11.4906 13.6585 13.6585 14.4693 14.4693 14.6036 14.6036 14.8757 14.8757 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 0.1791 ( 4057 PWs) bands (ev): -25.5816 -25.5816 -14.5076 -14.5076 -12.7993 -12.7993 -11.9154 -11.9154 -11.4088 -11.4088 -10.6051 -10.6051 -10.3528 -10.3528 -8.3276 -8.3276 -7.2942 -7.2942 -7.1639 -7.1639 -4.2277 -4.2277 -1.2683 -1.2683 -0.2903 -0.2903 0.8152 0.8152 1.1346 1.1346 1.1855 1.1855 2.0265 2.0265 3.0110 3.0110 3.6675 3.6675 4.0495 4.0495 4.4990 4.4990 4.7484 4.7484 5.0206 5.0206 5.1420 5.1420 5.2291 5.2291 5.5185 5.5185 5.6608 5.6608 5.8231 5.8231 11.0400 11.0400 11.5937 11.5937 13.6274 13.6274 14.3792 14.3792 14.4974 14.4974 14.8925 14.8925 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 0.3581 ( 4085 PWs) bands (ev): -25.5814 -25.5814 -14.5060 -14.5060 -12.8005 -12.8005 -11.8921 -11.8921 -11.4073 -11.4073 -10.5815 -10.5815 -10.4334 -10.4334 -8.3246 -8.3246 -7.2990 -7.2990 -7.1607 -7.1607 -4.1861 -4.1861 -1.2222 -1.2222 -0.3410 -0.3410 0.7400 0.7400 1.1405 1.1405 1.3656 1.3656 1.9862 1.9862 2.9790 2.9790 3.7821 3.7821 4.1217 4.1217 4.3462 4.3462 4.8338 4.8338 4.9673 4.9673 5.0722 5.0722 5.2577 5.2577 5.5560 5.5560 5.6290 5.6290 5.6992 5.6992 11.0907 11.0907 11.8070 11.8070 13.6680 13.6680 14.0394 14.0394 14.3206 14.3206 15.0024 15.0024 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 ( 4080 PWs) bands (ev): -25.5811 -25.5811 -14.2012 -14.2012 -13.2567 -13.2567 -11.9810 -11.9810 -11.1745 -11.1745 -10.8182 -10.8182 -10.2887 -10.2887 -8.3582 -8.3582 -7.3316 -7.3316 -7.1676 -7.1676 -3.6424 -3.6424 -1.6335 -1.6335 -0.0053 -0.0053 0.7749 0.7749 1.1384 1.1384 1.3218 1.3218 1.9851 1.9851 3.1509 3.1509 3.2657 3.2657 3.9408 3.9408 4.3306 4.3306 4.7401 4.7401 4.8001 4.8001 5.3370 5.3370 5.3442 5.3442 5.4067 5.4067 5.6931 5.6931 5.8599 5.8599 11.2755 11.2755 11.4867 11.4867 13.5573 13.5573 14.4763 14.4763 14.7981 14.7981 14.9422 14.9422 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 0.1791 ( 4066 PWs) bands (ev): -25.5810 -25.5810 -14.1879 -14.1879 -13.2675 -13.2675 -11.9571 -11.9571 -11.2262 -11.2262 -10.7767 -10.7767 -10.3555 -10.3555 -8.3300 -8.3300 -7.2958 -7.2958 -7.1744 -7.1744 -3.5938 -3.5938 -1.6733 -1.6733 -0.0612 -0.0612 0.7709 0.7709 1.2576 1.2576 1.3000 1.3000 1.8429 1.8429 3.2348 3.2348 3.2717 3.2717 3.9632 3.9632 4.2671 4.2671 4.8362 4.8362 4.9346 4.9346 5.1833 5.1833 5.3248 5.3248 5.4496 5.4496 5.6941 5.6941 5.8222 5.8222 11.4057 11.4057 11.4193 11.4193 13.6297 13.6297 14.5192 14.5192 14.7742 14.7742 14.7948 14.7948 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 0.3581 ( 4068 PWs) bands (ev): -25.5807 -25.5807 -14.1657 -14.1657 -13.2846 -13.2846 -11.9156 -11.9156 -11.3073 -11.3073 -10.7001 -10.7001 -10.4702 -10.4702 -8.3028 -8.3028 -7.2871 -7.2871 -7.1221 -7.1221 -3.5175 -3.5175 -1.7393 -1.7393 -0.1508 -0.1508 0.7680 0.7680 1.2612 1.2612 1.4739 1.4739 1.6482 1.6482 3.2700 3.2700 3.3716 3.3716 4.0044 4.0044 4.1616 4.1616 4.8870 4.8870 4.9422 4.9422 5.1875 5.1875 5.4235 5.4235 5.4328 5.4328 5.6232 5.6232 5.8067 5.8067 11.3182 11.3182 11.6613 11.6613 13.6543 13.6543 14.5637 14.5637 14.6396 14.6396 14.6943 14.6943 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 ( 4084 PWs) bands (ev): -25.5822 -25.5822 -14.6145 -14.6145 -12.6066 -12.6066 -11.9097 -11.9097 -11.4869 -11.4869 -10.5547 -10.5547 -10.3190 -10.3190 -8.3164 -8.3164 -7.2806 -7.2806 -7.1521 -7.1521 -4.5030 -4.5030 -1.1967 -1.1967 -0.3387 -0.3387 0.8058 0.8058 1.0560 1.0560 1.1428 1.1428 1.9802 1.9802 2.9172 2.9172 3.9447 3.9447 4.0807 4.0807 4.6905 4.6905 4.8635 4.8635 4.8743 4.8743 5.0590 5.0590 5.2786 5.2786 5.5191 5.5191 5.6895 5.6895 5.8910 5.8910 10.8148 10.8148 11.5139 11.5139 13.7000 13.7000 14.2498 14.2498 14.5862 14.5862 14.6527 14.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1791 ( 4069 PWs) bands (ev): -25.5820 -25.5820 -14.6160 -14.6160 -12.5874 -12.5874 -11.9108 -11.9108 -11.4654 -11.4654 -10.6096 -10.6096 -10.3489 -10.3489 -8.2969 -8.2969 -7.2659 -7.2659 -7.1277 -7.1277 -4.5081 -4.5081 -1.1656 -1.1656 -0.3638 -0.3638 0.8310 0.8310 0.9965 0.9965 1.1393 1.1393 1.9489 1.9489 2.9772 2.9772 3.9536 3.9536 4.1337 4.1337 4.6563 4.6563 4.8171 4.8171 4.8414 4.8414 5.0964 5.0964 5.4064 5.4064 5.4487 5.4487 5.7533 5.7533 5.8139 5.8139 10.8711 10.8711 11.6399 11.6399 13.7910 13.7910 13.8726 13.8726 14.4204 14.4204 14.8200 14.8200 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 0.3581 ( 4069 PWs) bands (ev): -25.5817 -25.5817 -14.6201 -14.6201 -12.5826 -12.5826 -11.9101 -11.9101 -11.4382 -11.4382 -10.6007 -10.6007 -10.3812 -10.3812 -8.3119 -8.3119 -7.2596 -7.2596 -7.1930 -7.1930 -4.4715 -4.4715 -1.0522 -1.0522 -0.3969 -0.3969 0.7489 0.7489 1.1373 1.1373 1.2074 1.2074 1.9529 1.9529 2.9705 2.9705 4.0234 4.0234 4.1302 4.1302 4.6448 4.6448 4.8400 4.8400 4.8547 4.8547 5.0600 5.0600 5.1727 5.1727 5.4431 5.4431 5.6700 5.6700 5.7749 5.7749 10.9997 10.9997 11.8561 11.8561 13.6884 13.6884 13.7695 13.7695 14.1414 14.1414 14.9899 14.9899 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 ( 4077 PWs) bands (ev): -25.5811 -25.5811 -14.2062 -14.2062 -13.2413 -13.2413 -11.9918 -11.9918 -11.2038 -11.2038 -10.7706 -10.7706 -10.3136 -10.3136 -8.3538 -8.3538 -7.3303 -7.3303 -7.1684 -7.1684 -3.5683 -3.5683 -1.7624 -1.7624 -0.0303 -0.0303 0.6726 0.6726 1.2702 1.2702 1.4994 1.4994 2.0801 2.0801 2.6951 2.6951 3.1471 3.1471 4.2382 4.2382 4.5906 4.5906 4.7567 4.7567 4.8699 4.8699 5.1278 5.1278 5.2424 5.2424 5.5112 5.5112 5.6729 5.6729 5.8353 5.8353 11.2679 11.2679 11.4394 11.4394 13.6403 13.6403 14.0198 14.0198 14.6572 14.6572 15.0921 15.0921 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 0.1791 ( 4076 PWs) bands (ev): -25.5810 -25.5810 -14.1953 -14.1953 -13.2281 -13.2281 -11.9633 -11.9633 -11.2411 -11.2411 -10.8123 -10.8123 -10.4144 -10.4144 -8.2757 -8.2757 -7.2559 -7.2559 -7.1039 -7.1039 -3.5849 -3.5849 -1.8091 -1.8091 -0.0746 -0.0746 0.6016 0.6016 1.2123 1.2123 1.4215 1.4215 2.0127 2.0127 2.7116 2.7116 3.2123 3.2123 4.2634 4.2634 4.5256 4.5256 4.8188 4.8188 5.0331 5.0331 5.2135 5.2135 5.3662 5.3662 5.5498 5.5498 5.6623 5.6623 5.8268 5.8268 11.3122 11.3122 11.5648 11.5648 13.5374 13.5374 13.9060 13.9060 14.6018 14.6018 14.7771 14.7771 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 0.3581 ( 4080 PWs) bands (ev): -25.5808 -25.5808 -14.1821 -14.1821 -13.2231 -13.2231 -11.9663 -11.9663 -11.2879 -11.2879 -10.8181 -10.8181 -10.4160 -10.4160 -8.2606 -8.2606 -7.2338 -7.2338 -7.1109 -7.1109 -3.5371 -3.5371 -1.8156 -1.8156 -0.0934 -0.0934 0.5657 0.5657 1.3067 1.3067 1.4347 1.4347 1.9518 1.9518 2.6999 2.6999 3.2773 3.2773 4.2522 4.2522 4.5218 4.5218 4.8802 4.8802 4.9868 4.9868 5.2376 5.2376 5.2864 5.2864 5.5559 5.5559 5.6381 5.6381 5.7982 5.7982 11.3023 11.3023 11.7385 11.7385 13.6526 13.6526 13.9981 13.9981 14.3988 14.3988 14.8559 14.8559 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 ( 4116 PWs) bands (ev): -25.5808 -25.5808 -13.7574 -13.7574 -13.7515 -13.7515 -12.0269 -12.0269 -10.9658 -10.9658 -10.9639 -10.9639 -10.3452 -10.3452 -8.3611 -8.3611 -7.3461 -7.3461 -7.1706 -7.1706 -2.6360 -2.6360 -2.6292 -2.6292 0.3033 0.3033 0.3289 0.3289 1.4477 1.4477 2.0557 2.0557 2.1174 2.1174 2.1280 2.1280 2.7854 2.7854 4.5389 4.5389 4.7600 4.7600 4.7994 4.7994 4.8004 4.8004 5.0997 5.0997 5.1024 5.1024 5.6060 5.6060 5.6141 5.6141 5.7073 5.7073 11.3730 11.3730 11.3758 11.3758 13.7391 13.7391 13.7960 13.7960 14.5252 14.5252 15.4207 15.4211 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 0.1791 ( 4104 PWs) bands (ev): -25.5807 -25.5807 -13.7401 -13.7401 -13.7324 -13.7324 -11.9925 -11.9925 -11.0460 -11.0460 -11.0286 -11.0286 -10.4424 -10.4424 -8.2519 -8.2519 -7.2427 -7.2427 -7.0692 -7.0692 -2.6941 -2.6941 -2.6798 -2.6798 0.2248 0.2248 0.2544 0.2544 1.2267 1.2267 2.0482 2.0482 2.0765 2.0765 2.1074 2.1074 2.8349 2.8349 4.5343 4.5343 4.7220 4.7220 4.7300 4.7300 5.0239 5.0239 5.3353 5.3353 5.3506 5.3506 5.6308 5.6308 5.6866 5.6866 5.6961 5.6961 11.5044 11.5044 11.5061 11.5061 13.4939 13.4939 13.5679 13.5679 14.6435 14.6435 14.7825 14.7825 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 0.3581 ( 4068 PWs) bands (ev): -25.5804 -25.5804 -13.7226 -13.7226 -13.7136 -13.7136 -12.0307 -12.0307 -11.1029 -11.1029 -11.0779 -11.0779 -10.3732 -10.3732 -8.2304 -8.2304 -7.2012 -7.2012 -7.0854 -7.0854 -2.6860 -2.6860 -2.6735 -2.6735 0.2528 0.2528 0.2825 0.2825 1.2210 1.2210 2.0151 2.0151 2.0248 2.0248 2.0919 2.0919 2.8898 2.8898 4.5197 4.5197 4.7559 4.7559 4.7719 4.7719 4.9994 4.9994 5.2627 5.2627 5.2797 5.2797 5.6403 5.6403 5.7186 5.7186 5.7248 5.7248 11.5580 11.5580 11.5588 11.5588 13.8195 13.8195 13.8965 13.8965 14.3230 14.3230 14.3509 14.3509 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 0.1791 ( 4069 PWs) bands (ev): -25.5820 -25.5820 -14.6176 -14.6176 -12.6135 -12.6135 -11.9065 -11.9065 -11.4790 -11.4790 -10.5096 -10.5096 -10.3260 -10.3260 -8.3541 -8.3541 -7.3192 -7.3192 -7.1882 -7.1882 -4.4646 -4.4646 -1.1158 -1.1158 -0.3560 -0.3560 0.7211 0.7211 1.2043 1.2043 1.2546 1.2546 2.0100 2.0100 2.8846 2.8846 4.0176 4.0176 4.0641 4.0641 4.6165 4.6165 4.7960 4.7960 4.8907 4.8907 5.0008 5.0008 5.1186 5.1186 5.5337 5.5337 5.6508 5.6508 5.8519 5.8519 10.8970 10.8970 11.6139 11.6139 13.5887 13.5887 14.3584 14.3584 14.3975 14.3975 14.7645 14.7645 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 0.3581 ( 4069 PWs) bands (ev): -25.5817 -25.5817 -14.6211 -14.6211 -12.5990 -12.5990 -11.9017 -11.9017 -11.4586 -11.4586 -10.5382 -10.5382 -10.3569 -10.3569 -8.3562 -8.3562 -7.3298 -7.3298 -7.1857 -7.1857 -4.4455 -4.4455 -1.0307 -1.0307 -0.3936 -0.3936 0.6876 0.6876 1.2590 1.2590 1.3085 1.3085 1.9947 1.9947 2.9300 2.9300 4.0772 4.0772 4.0993 4.0993 4.3961 4.3961 4.8237 4.8237 4.9358 4.9358 4.9683 4.9683 5.1307 5.1307 5.4764 5.4764 5.7137 5.7137 5.7258 5.7258 10.9938 10.9938 11.8298 11.8298 13.7757 13.7757 13.9638 13.9638 14.0216 14.0216 14.8922 14.8922 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 0.1791 ( 4076 PWs) bands (ev): -25.5809 -25.5809 -14.1999 -14.1999 -13.2447 -13.2447 -12.0126 -12.0126 -11.2245 -11.2245 -10.7466 -10.7466 -10.2598 -10.2598 -8.3842 -8.3842 -7.3445 -7.3445 -7.2264 -7.2264 -3.5110 -3.5110 -1.7412 -1.7412 -0.0219 -0.0219 0.6867 0.6867 1.4077 1.4077 1.5452 1.5452 2.0578 2.0578 2.6778 2.6778 3.2273 3.2273 4.2122 4.2122 4.4684 4.4684 4.7495 4.7495 4.8524 4.8524 4.9682 4.9682 5.2186 5.2186 5.4595 5.4595 5.6934 5.6934 5.8202 5.8202 11.2559 11.2559 11.4675 11.4675 13.8176 13.8176 14.2304 14.2304 14.5793 14.5793 15.2724 15.2724 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 0.3581 ( 4080 PWs) bands (ev): -25.5807 -25.5807 -14.1851 -14.1851 -13.2335 -13.2335 -11.9953 -11.9953 -11.2821 -11.2821 -10.7812 -10.7812 -10.3139 -10.3139 -8.3314 -8.3314 -7.3043 -7.3043 -7.1662 -7.1662 -3.4921 -3.4921 -1.7749 -1.7749 -0.0634 -0.0634 0.6161 0.6161 1.4206 1.4206 1.5358 1.5358 1.9691 1.9691 2.6831 2.6831 3.3100 3.3100 4.2239 4.2239 4.4145 4.4145 4.8019 4.8019 4.9029 4.9029 5.0671 5.0671 5.2084 5.2084 5.5279 5.5279 5.6892 5.6892 5.7909 5.7909 11.2685 11.2685 11.6613 11.6613 13.8990 13.8990 14.1578 14.1578 14.3881 14.3881 15.0887 15.0887 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 0.1791 ( 4104 PWs) bands (ev): -25.5806 -25.5806 -13.7511 -13.7511 -13.7450 -13.7450 -12.0810 -12.0810 -10.9750 -10.9750 -10.9739 -10.9739 -10.2132 -10.2132 -8.4091 -8.4091 -7.3668 -7.3668 -7.2515 -7.2515 -2.5925 -2.5925 -2.5921 -2.5921 0.3805 0.3805 0.4035 0.4035 1.5649 1.5649 2.0590 2.0590 2.0933 2.0933 2.1154 2.1154 2.8845 2.8845 4.4774 4.4774 4.5271 4.5271 4.7558 4.7558 4.7570 4.7570 5.0300 5.0300 5.0344 5.0344 5.5554 5.5554 5.5646 5.5646 5.7997 5.7997 11.3445 11.3445 11.3467 11.3467 14.0829 14.0829 14.1171 14.1171 14.5601 14.5601 15.4802 15.4802 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 0.3581 ( 4068 PWs) bands (ev): -25.5804 -25.5804 -13.7296 -13.7296 -13.7217 -13.7217 -12.0834 -12.0834 -11.0606 -11.0606 -11.0450 -11.0450 -10.2332 -10.2332 -8.3276 -8.3276 -7.2778 -7.2778 -7.1971 -7.1971 -2.6217 -2.6217 -2.6183 -2.6183 0.3481 0.3481 0.3735 0.3735 1.4192 1.4192 2.0251 2.0251 2.0344 2.0344 2.0945 2.0945 2.9253 2.9253 4.5153 4.5153 4.6608 4.6608 4.8028 4.8028 4.8219 4.8219 5.0315 5.0315 5.0366 5.0366 5.6521 5.6521 5.6582 5.6582 5.7526 5.7526 11.4604 11.4604 11.4607 11.4607 14.1669 14.1669 14.1902 14.1902 14.6508 14.6508 14.7182 14.7182 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 7.7977 ev ! total energy = -305.77850015 Ry Harris-Foulkes estimate = -305.77850015 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.17556043 Ry hartree contribution = 77.67452028 Ry xc contribution = -86.93417876 Ry ewald contribution = -209.34328124 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file SrxAsO3x2.save init_run : 1.47s CPU 1.55s WALL ( 1 calls) electrons : 70.42s CPU 71.61s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.24s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 60.44s CPU 61.46s WALL ( 17 calls) sum_band : 9.09s CPU 9.23s WALL ( 17 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.06s CPU 0.07s WALL ( 18 calls) newd : 0.75s CPU 0.76s WALL ( 18 calls) mix_rho : 0.04s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 945 calls) cegterg : 58.99s CPU 59.77s WALL ( 459 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.87s WALL ( 459 calls) addusdens : 0.61s CPU 0.63s WALL ( 17 calls) Called by *egterg: h_psi : 37.74s CPU 38.30s WALL ( 1820 calls) s_psi : 1.61s CPU 1.64s WALL ( 1820 calls) g_psi : 0.04s CPU 0.07s WALL ( 1334 calls) cdiaghg : 15.17s CPU 15.28s WALL ( 1793 calls) cegterg:over : 1.79s CPU 1.87s WALL ( 1334 calls) cegterg:upda : 1.48s CPU 1.52s WALL ( 1334 calls) cegterg:last : 0.59s CPU 0.58s WALL ( 471 calls) cdiaghg:chol : 0.86s CPU 0.90s WALL ( 1793 calls) cdiaghg:inve : 0.61s CPU 0.59s WALL ( 1793 calls) cdiaghg:para : 1.02s CPU 1.04s WALL ( 3586 calls) Called by h_psi: h_psi:vloc : 33.00s CPU 33.58s WALL ( 1820 calls) h_psi:vnl : 4.63s CPU 4.61s WALL ( 1820 calls) add_vuspsi : 1.87s CPU 1.95s WALL ( 1820 calls) General routines calbec : 3.60s CPU 3.50s WALL ( 2279 calls) fft : 0.16s CPU 0.16s WALL ( 542 calls) ffts : 0.04s CPU 0.03s WALL ( 140 calls) fftw : 36.77s CPU 37.49s WALL ( 392324 calls) interpolate : 0.08s CPU 0.07s WALL ( 140 calls) Parallel routines fft_scatter : 11.36s CPU 11.66s WALL ( 393006 calls) PWSCF : 1m14.84s CPU 1m17.44s WALL This run was terminated on: 20:30:38 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=