Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:42:41 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 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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 101 29 8 5019 791 124 Max 102 30 9 5024 806 129 Sum 3667 1069 313 180775 28793 4533 bravais-lattice index = 14 lattice parameter (alat) = 9.1215 a.u. unit-cell volume = 662.5762 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 9.121518 celldm(2)= 1.000000 celldm(3)= 1.008100 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 1.008100 ) 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 0.991965 ) 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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) Cd 12.00 112.41100 Cd( 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 0.1983929), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3967859), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1983929), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3967859), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1983929), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3967859), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1983929), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3967859), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1983929), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3967859), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1983929), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3967859), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1983929), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3967859), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1983929), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3967859), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1983929), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3967859), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1983929), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3967859), 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: 180775 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 28793 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 218, 70) NL pseudopotentials 0.24 Mb ( 109, 146) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5022) G-vector shells 0.02 Mb ( 2201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 218, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.31 Mb ( 146, 2, 70) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 57.99567, renormalised to 58.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 7.1 secs total energy = -334.10305809 Ry Harris-Foulkes estimate = -335.89579612 Ry estimated scf accuracy < 2.41455836 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-03, avg # of iterations = 3.8 total cpu time spent up to now is 12.9 secs total energy = -335.07255951 Ry Harris-Foulkes estimate = -336.37215240 Ry estimated scf accuracy < 2.72138681 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-03, avg # of iterations = 1.1 total cpu time spent up to now is 15.9 secs total energy = -335.12833631 Ry Harris-Foulkes estimate = -335.32504652 Ry estimated scf accuracy < 0.32989666 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 4.0 total cpu time spent up to now is 22.4 secs total energy = -335.57638770 Ry Harris-Foulkes estimate = -335.73857658 Ry estimated scf accuracy < 0.52598388 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.4 secs total energy = -335.52370266 Ry Harris-Foulkes estimate = -335.59272609 Ry estimated scf accuracy < 0.19905567 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 2.9 total cpu time spent up to now is 29.6 secs total energy = -335.57661624 Ry Harris-Foulkes estimate = -335.57762637 Ry estimated scf accuracy < 0.00173175 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.99E-06, avg # of iterations = 8.0 total cpu time spent up to now is 36.9 secs total energy = -335.57943012 Ry Harris-Foulkes estimate = -335.57997639 Ry estimated scf accuracy < 0.00097325 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 6.0 total cpu time spent up to now is 41.3 secs total energy = -335.57957683 Ry Harris-Foulkes estimate = -335.57958788 Ry estimated scf accuracy < 0.00001969 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 4.2 total cpu time spent up to now is 47.6 secs total energy = -335.57967438 Ry Harris-Foulkes estimate = -335.57970655 Ry estimated scf accuracy < 0.00011703 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 1.7 total cpu time spent up to now is 50.8 secs total energy = -335.57966108 Ry Harris-Foulkes estimate = -335.57967733 Ry estimated scf accuracy < 0.00005082 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 3.1 total cpu time spent up to now is 55.3 secs total energy = -335.57967203 Ry Harris-Foulkes estimate = -335.57967151 Ry estimated scf accuracy < 0.00000192 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 3.1 total cpu time spent up to now is 59.0 secs total energy = -335.57967055 Ry Harris-Foulkes estimate = -335.57967226 Ry estimated scf accuracy < 0.00000350 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 3.4 total cpu time spent up to now is 63.0 secs total energy = -335.57967099 Ry Harris-Foulkes estimate = -335.57967104 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 4.1 total cpu time spent up to now is 68.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3561 PWs) bands (ev): -14.3629 -14.3629 -11.0631 -11.0631 -11.0352 -11.0352 -10.8183 -10.8183 -9.6268 -9.6268 -9.6189 -9.6189 -4.8227 -4.8227 -0.7860 -0.7860 -0.0399 -0.0399 0.0439 0.0439 0.5485 0.5485 1.2613 1.2613 1.3493 1.3493 1.6975 1.6975 1.8297 1.8297 1.8845 1.8845 3.1992 3.1992 3.3270 3.3270 4.7345 4.7345 4.8578 4.8578 5.2531 5.2531 5.3120 5.3120 5.3675 5.3675 5.4177 5.4177 6.2595 6.2595 6.2824 6.2824 6.4940 6.4940 6.5219 6.5219 6.5555 6.5555 9.4140 9.4140 12.3592 12.3592 14.5166 14.5166 14.6599 14.6599 17.1793 17.1793 17.4857 17.4857 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 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 0.1984 ( 3596 PWs) bands (ev): -14.3365 -14.3365 -11.0446 -11.0446 -11.0162 -11.0162 -10.8885 -10.8885 -9.6528 -9.6528 -9.6457 -9.6457 -4.8067 -4.8067 -0.5050 -0.5050 0.1431 0.1431 0.2306 0.2306 0.4908 0.4908 1.1112 1.1112 1.2638 1.2638 1.4922 1.4922 1.9596 1.9596 2.1226 2.1226 2.7040 2.7040 2.8585 2.8585 4.3637 4.3637 4.8732 4.8732 5.2246 5.2246 5.2453 5.2453 5.8537 5.8537 5.8656 5.8656 6.1687 6.1687 6.2262 6.2262 6.2572 6.2572 6.6330 6.6330 6.6574 6.6574 10.0643 10.0643 12.5596 12.5596 13.7815 13.7815 15.3773 15.3773 16.9265 16.9265 17.2293 17.2293 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 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 0.3968 ( 3602 PWs) bands (ev): -14.2922 -14.2922 -11.0131 -11.0131 -11.0019 -11.0019 -10.9838 -10.9838 -9.6963 -9.6963 -9.6906 -9.6906 -4.7805 -4.7805 0.0531 0.0531 0.3892 0.3892 0.6279 0.6279 0.7036 0.7036 0.9912 0.9912 1.0883 1.0883 1.4519 1.4519 1.5768 1.5768 1.7412 1.7412 2.4878 2.4878 2.5024 2.5024 3.6197 3.6197 4.8972 4.8972 5.2194 5.2194 5.2223 5.2223 5.7927 5.7927 6.1225 6.1225 6.1396 6.1396 6.5115 6.5115 6.5277 6.5277 6.7879 6.7879 6.8058 6.8058 11.0681 11.0681 12.8986 12.8986 13.0271 13.0271 16.1277 16.1277 16.6220 16.6220 16.9568 16.9568 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 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 ( 3579 PWs) bands (ev): -14.2251 -14.2251 -11.3875 -11.3875 -11.1045 -11.1045 -10.7318 -10.7318 -9.6675 -9.6675 -9.6301 -9.6301 -4.4143 -4.4143 -0.8017 -0.8017 0.1068 0.1068 0.1827 0.1827 0.4553 0.4553 1.1868 1.1868 1.3093 1.3093 1.6214 1.6214 2.0166 2.0166 2.3292 2.3292 2.7209 2.7209 3.1537 3.1537 4.5322 4.5322 4.6599 4.6599 5.1091 5.1091 5.3675 5.3675 5.3997 5.3997 5.7466 5.7466 5.9183 5.9183 5.9311 5.9311 6.4259 6.4259 6.5178 6.5178 6.7899 6.7899 10.1706 10.1706 12.4619 12.4619 14.2269 14.2269 15.0981 15.0981 16.9268 16.9268 17.3964 17.3964 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 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 0.1984 ( 3586 PWs) bands (ev): -14.2000 -14.2000 -11.3695 -11.3695 -11.0896 -11.0896 -10.7972 -10.7972 -9.6960 -9.6960 -9.6475 -9.6475 -4.3985 -4.3985 -0.6295 -0.6295 0.1481 0.1481 0.3180 0.3180 0.5496 0.5496 1.1535 1.1535 1.3381 1.3381 1.5942 1.5942 1.8567 1.8567 2.3278 2.3278 2.5125 2.5125 2.8520 2.8520 4.5526 4.5526 4.8916 4.8916 4.9154 4.9154 5.2103 5.2103 5.4192 5.4192 5.6132 5.6132 6.0033 6.0033 6.2592 6.2592 6.3764 6.3764 6.6021 6.6021 6.7699 6.7699 10.6691 10.6691 12.5992 12.5992 13.8382 13.8382 15.4349 15.4349 16.3453 16.3453 17.2102 17.2102 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 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 0.3968 ( 3600 PWs) bands (ev): -14.1579 -14.1579 -11.3389 -11.3389 -11.0664 -11.0664 -10.9012 -10.9012 -9.7391 -9.7391 -9.6809 -9.6809 -4.3727 -4.3727 -0.3144 -0.3144 0.1620 0.1620 0.5124 0.5124 0.9308 0.9308 1.0837 1.0837 1.3112 1.3112 1.4939 1.4939 1.6698 1.6698 2.0966 2.0966 2.4214 2.4214 2.5890 2.5890 3.9606 3.9606 4.5665 4.5665 4.9654 4.9654 5.2392 5.2392 5.6319 5.6319 5.8947 5.8947 6.1032 6.1032 6.2568 6.2568 6.5789 6.5789 6.7298 6.7298 6.8085 6.8085 11.4765 11.4765 12.8084 12.8084 13.2123 13.2123 15.7017 15.7017 16.3948 16.3948 17.0066 17.0067 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 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 ( 3609 PWs) bands (ev): -13.8440 -13.8440 -12.1061 -12.1061 -11.1929 -11.1929 -10.5418 -10.5418 -9.8005 -9.8005 -9.6604 -9.6604 -3.5260 -3.5260 -0.9270 -0.9270 0.3372 0.3372 0.4410 0.4410 0.7967 0.7967 1.1385 1.1385 1.2889 1.2889 1.5937 1.5937 1.9215 1.9215 2.0627 2.0627 2.7266 2.7266 2.9498 2.9498 3.8943 3.8943 4.0381 4.0381 4.7630 4.7630 5.1929 5.1929 5.5675 5.5675 5.7363 5.7363 5.9571 5.9571 6.3740 6.3740 6.4578 6.4578 6.5572 6.5572 6.8055 6.8055 11.4569 11.4569 12.5867 12.5867 13.7217 13.7217 15.7426 15.7426 16.0592 16.0592 16.5000 16.5000 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 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 0.1984 ( 3602 PWs) bands (ev): -13.8226 -13.8226 -12.0861 -12.0861 -11.1832 -11.1832 -10.5929 -10.5929 -9.8365 -9.8365 -9.6670 -9.6670 -3.5087 -3.5087 -0.9290 -0.9290 0.2532 0.2532 0.4726 0.4726 0.9209 0.9209 1.0920 1.0920 1.3917 1.3917 1.6355 1.6355 1.8077 1.8077 2.1820 2.1820 2.4953 2.4953 3.1486 3.1486 3.9453 3.9453 4.1639 4.1639 4.7878 4.7878 4.8895 4.8895 5.6297 5.6297 5.6624 5.6624 5.9116 5.9116 6.3095 6.3095 6.5071 6.5071 6.6350 6.6350 6.7798 6.7798 11.6796 11.6796 12.5678 12.5678 13.5946 13.5946 15.4669 15.4669 16.2398 16.2398 16.6763 16.6763 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 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 0.3968 ( 3601 PWs) bands (ev): -13.7870 -13.7870 -12.0524 -12.0524 -11.1673 -11.1673 -10.6764 -10.6764 -9.8948 -9.8948 -9.6788 -9.6788 -3.4809 -3.4809 -0.9176 -0.9176 0.1378 0.1378 0.4585 0.4585 0.8938 0.8938 1.2044 1.2044 1.5495 1.5495 1.6470 1.6470 1.9349 1.9349 2.2587 2.2587 2.6592 2.6592 2.8911 2.8911 3.8581 3.8581 4.2606 4.2606 4.5717 4.5717 5.1043 5.1043 5.3929 5.3929 5.6833 5.6833 5.9551 5.9551 6.3287 6.3287 6.4431 6.4431 6.6154 6.6154 6.8110 6.8110 12.0287 12.0287 12.5599 12.5599 13.2819 13.2819 15.4101 15.4101 16.5294 16.5294 16.7847 16.7847 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 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 ( 3604 PWs) bands (ev): -13.4935 -13.4935 -12.6041 -12.6041 -11.2318 -11.2318 -10.4079 -10.4079 -9.9126 -9.9126 -9.6788 -9.6788 -2.9837 -2.9837 -1.0752 -1.0752 0.5382 0.5382 0.6195 0.6195 0.8386 0.8386 1.1677 1.1677 1.5220 1.5220 1.7101 1.7101 1.7309 1.7309 2.1053 2.1053 2.1541 2.1541 2.4325 2.4325 3.8250 3.8250 4.2081 4.2081 4.5600 4.5600 5.0076 5.0076 5.5533 5.5533 5.9329 5.9329 5.9493 5.9493 6.1835 6.1835 6.6056 6.6056 6.7346 6.7346 6.8958 6.8958 12.2688 12.2688 12.5002 12.5002 13.4529 13.4529 15.5416 15.5416 15.7197 15.7197 16.3027 16.3027 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 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 0.1984 ( 3616 PWs) bands (ev): -13.4774 -13.4774 -12.5794 -12.5794 -11.2250 -11.2250 -10.4407 -10.4407 -9.9649 -9.9649 -9.6796 -9.6796 -2.9547 -2.9547 -1.1762 -1.1762 0.3468 0.3468 0.7024 0.7024 0.9010 0.9010 1.2191 1.2191 1.4121 1.4121 1.6251 1.6251 1.8719 1.8719 2.1014 2.1014 2.2411 2.2411 3.0188 3.0188 3.7282 3.7282 4.1631 4.1631 4.6364 4.6364 4.6790 4.6790 5.4242 5.4242 6.0050 6.0050 6.1532 6.1532 6.2693 6.2693 6.3561 6.3561 6.7418 6.7418 6.8040 6.8040 12.3263 12.3263 12.3321 12.3321 13.3618 13.3618 15.5582 15.5582 15.9569 15.9569 16.5916 16.5916 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 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 0.3968 ( 3598 PWs) bands (ev): -13.4507 -13.4507 -12.5377 -12.5377 -11.2139 -11.2139 -10.4942 -10.4942 -10.0495 -10.0495 -9.6822 -9.6822 -2.9074 -2.9074 -1.3092 -1.3092 0.0969 0.0969 0.6652 0.6652 0.9882 0.9882 1.3334 1.3334 1.5576 1.5576 1.6069 1.6069 1.8282 1.8282 2.1595 2.1595 2.8243 2.8243 3.0537 3.0537 3.7214 3.7214 4.0547 4.0547 4.8055 4.8055 4.8459 4.8459 5.4061 5.4061 5.4251 5.4251 6.1930 6.1930 6.2931 6.2931 6.3147 6.3147 6.5853 6.5853 6.7818 6.7818 12.1994 12.1994 12.4127 12.4127 13.1748 13.1748 15.5053 15.5053 16.3999 16.3999 17.1713 17.1713 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 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 ( 3584 PWs) bands (ev): -13.9618 -13.9618 -11.8895 -11.8895 -11.2003 -11.2003 -10.5958 -10.5958 -9.7921 -9.7921 -9.6100 -9.6100 -3.7540 -3.7540 -0.9103 -0.9103 0.1839 0.1839 0.4852 0.4852 0.6817 0.6817 1.0537 1.0537 1.3487 1.3487 1.5914 1.5914 2.0180 2.0180 2.2184 2.2184 2.7366 2.7366 3.0766 3.0766 3.6028 3.6028 4.6432 4.6432 4.7715 4.7715 5.1764 5.1764 5.3730 5.3730 5.7329 5.7329 6.1632 6.1632 6.2004 6.2004 6.3358 6.3358 6.6244 6.6244 6.8083 6.8083 11.1132 11.1132 12.5749 12.5749 13.8327 13.8327 15.4418 15.4418 16.5806 16.5806 16.7085 16.7085 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 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 0.1984 ( 3613 PWs) bands (ev): -13.9395 -13.9395 -11.8783 -11.8783 -11.1848 -11.1848 -10.6553 -10.6553 -9.8057 -9.8057 -9.6219 -9.6219 -3.7451 -3.7451 -0.8822 -0.8822 0.0890 0.0890 0.4617 0.4617 0.8633 0.8633 1.0179 1.0179 1.4140 1.4140 1.6027 1.6027 1.8046 1.8046 2.0959 2.0959 2.8233 2.8233 3.3934 3.3934 3.5833 3.5833 4.6685 4.6685 4.8450 4.8450 5.2482 5.2482 5.5070 5.5070 5.5922 5.5922 5.8187 5.8187 6.1961 6.1961 6.3580 6.3580 6.6823 6.6823 6.7682 6.7682 11.4448 11.4448 12.6392 12.6392 13.5084 13.5084 15.0795 15.0795 16.3544 16.3544 16.6868 16.6868 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 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 0.3968 ( 3611 PWs) bands (ev): -13.9014 -13.9014 -11.8480 -11.8480 -11.1611 -11.1611 -10.7459 -10.7459 -9.8553 -9.8553 -9.6500 -9.6500 -3.7211 -3.7211 -0.7627 -0.7627 0.1382 0.1382 0.4783 0.4783 0.6370 0.6370 1.1287 1.1287 1.5285 1.5285 1.6561 1.6561 1.9660 1.9660 2.3555 2.3555 2.5566 2.5566 3.0572 3.0572 3.7206 3.7206 4.2373 4.2373 4.8699 4.8699 5.1767 5.1767 5.4678 5.4678 5.5718 5.5718 6.2137 6.2137 6.2469 6.2469 6.2957 6.2957 6.7060 6.7060 6.7616 6.7616 11.9308 11.9308 12.6671 12.6671 13.1693 13.1693 15.1428 15.1428 16.5708 16.5708 16.7284 16.7284 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 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 ( 3597 PWs) bands (ev): -13.5135 -13.5135 -12.5424 -12.5424 -11.2978 -11.2978 -10.4014 -10.4014 -9.9793 -9.9793 -9.5924 -9.5924 -2.8955 -2.8955 -1.2464 -1.2464 0.3023 0.3023 0.7316 0.7316 0.9865 0.9865 1.2024 1.2024 1.4562 1.4562 1.6442 1.6442 1.8150 1.8150 2.0109 2.0109 2.4235 2.4235 2.7348 2.7348 3.3961 3.3961 3.8386 3.8386 4.8473 4.8473 4.9910 4.9910 5.5697 5.5697 5.7372 5.7372 6.2720 6.2720 6.4142 6.4142 6.5414 6.5414 6.6896 6.6896 6.8184 6.8184 12.1017 12.1017 12.5713 12.5713 13.5278 13.5278 15.0878 15.0878 15.5822 15.5822 17.1016 17.1017 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 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 0.1984 ( 3611 PWs) bands (ev): -13.4966 -13.4966 -12.5276 -12.5276 -11.2917 -11.2917 -10.4377 -10.4377 -10.0036 -10.0036 -9.5899 -9.5899 -2.8959 -2.8959 -1.3123 -1.3123 0.1184 0.1184 0.5784 0.5784 0.9226 0.9226 1.1650 1.1650 1.3677 1.3677 1.6656 1.6656 1.8483 1.8483 2.2706 2.2706 2.5912 2.5912 3.3495 3.3495 3.4086 3.4086 3.8681 3.8681 4.9803 4.9803 5.1630 5.1630 5.6736 5.6736 5.7677 5.7677 5.8097 5.8097 6.2314 6.2314 6.3114 6.3114 6.7014 6.7014 6.7938 6.7938 12.2108 12.2108 12.5514 12.5514 13.0810 13.0810 14.7579 14.7579 15.6588 15.6588 17.3069 17.3069 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 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 0.3968 ( 3610 PWs) bands (ev): -13.4660 -13.4660 -12.4951 -12.4951 -11.2640 -11.2640 -10.5015 -10.5015 -10.0615 -10.0615 -9.6284 -9.6284 -2.8734 -2.8734 -1.3681 -1.3681 0.1445 0.1445 0.5788 0.5788 0.7641 0.7641 1.2236 1.2236 1.4560 1.4560 1.6528 1.6528 1.9189 1.9189 2.2577 2.2577 2.9567 2.9567 3.4017 3.4017 3.6855 3.6855 3.9170 3.9170 4.8235 4.8235 5.1165 5.1165 5.2449 5.2449 5.6034 5.6034 6.0269 6.0269 6.0821 6.0821 6.4217 6.4217 6.6558 6.6558 6.7295 6.7295 12.2291 12.2291 12.4382 12.4382 12.9287 12.9287 15.1335 15.1335 16.0302 16.0302 17.3248 17.3248 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 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 ( 3612 PWs) bands (ev): -13.0470 -13.0470 -13.0387 -13.0387 -11.3824 -11.3824 -10.2030 -10.2030 -10.2020 -10.2020 -9.5401 -9.5401 -2.0245 -2.0245 -2.0185 -2.0185 0.3874 0.3874 0.5076 0.5076 1.2047 1.2047 1.3934 1.3934 1.4912 1.4912 1.7455 1.7455 1.9569 1.9569 2.1096 2.1096 2.5174 2.5174 2.5355 2.5355 2.7687 2.7687 3.4868 3.4868 4.6558 4.6558 5.3250 5.3250 5.6725 5.6725 5.6755 5.6755 6.4800 6.4800 6.5025 6.5025 6.5173 6.5173 6.7561 6.7561 6.7673 6.7673 12.4630 12.4630 12.4634 12.4634 13.5442 13.5442 14.9043 14.9043 14.9105 14.9105 17.3606 17.3606 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 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 0.1984 ( 3600 PWs) bands (ev): -13.0340 -13.0340 -13.0252 -13.0252 -11.3763 -11.3763 -10.2246 -10.2246 -10.2241 -10.2241 -9.5392 -9.5392 -2.0605 -2.0605 -2.0562 -2.0562 0.1531 0.1531 0.3005 0.3005 0.9814 0.9814 1.2137 1.2137 1.5050 1.5050 1.7421 1.7421 2.0779 2.0779 2.3331 2.3331 2.7748 2.7748 3.0793 3.0793 3.0901 3.0901 3.5450 3.5450 5.3088 5.3088 5.3194 5.3194 5.7288 5.7288 5.7357 5.7357 5.9656 5.9656 5.9895 5.9895 6.4088 6.4088 6.7008 6.7008 6.7052 6.7052 12.4996 12.4996 12.5004 12.5004 12.7871 12.7871 14.8453 14.8453 14.8857 14.8857 17.7431 17.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3968 ( 3606 PWs) bands (ev): -13.0062 -13.0062 -12.9969 -12.9969 -11.3352 -11.3352 -10.2789 -10.2789 -10.2778 -10.2778 -9.5993 -9.5993 -2.0870 -2.0870 -2.0790 -2.0790 0.2713 0.2713 0.4277 0.4277 0.9683 0.9683 1.0929 1.0929 1.2995 1.2995 1.7163 1.7163 1.9783 1.9783 2.3081 2.3081 2.8022 2.8022 3.4199 3.4199 3.9114 3.9114 3.9232 3.9232 5.0862 5.0862 5.1193 5.1193 5.2498 5.2498 5.2637 5.2637 6.0324 6.0324 6.0442 6.0442 6.5958 6.5958 6.5995 6.5995 6.6146 6.6146 12.3182 12.3182 12.3263 12.3263 12.7124 12.7124 15.3455 15.3455 15.4231 15.4231 17.6553 17.6553 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 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 0.1984 ( 3613 PWs) bands (ev): -13.9386 -13.9386 -11.8668 -11.8668 -11.1875 -11.1875 -10.6490 -10.6490 -9.8327 -9.8327 -9.6299 -9.6299 -3.7358 -3.7358 -0.8295 -0.8295 0.2685 0.2685 0.3755 0.3755 0.8971 0.8971 1.2147 1.2147 1.3685 1.3685 1.6397 1.6397 1.9769 1.9769 2.1061 2.1061 2.3725 2.3725 2.9086 2.9086 4.0560 4.0560 4.3494 4.3494 4.8299 4.8299 4.8984 4.8984 5.4995 5.4995 5.7104 5.7104 5.8587 5.8587 6.3777 6.3777 6.4360 6.4360 6.7836 6.7836 6.7963 6.7963 11.3879 11.3879 12.5659 12.5659 13.8651 13.8651 15.6360 15.6360 16.5115 16.5115 16.8023 16.8023 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 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 0.3968 ( 3611 PWs) bands (ev): -13.9008 -13.9008 -11.8405 -11.8405 -11.1630 -11.1630 -10.7424 -10.7424 -9.8722 -9.8722 -9.6543 -9.6543 -3.7152 -3.7152 -0.7633 -0.7633 0.1748 0.1748 0.4792 0.4792 0.8987 0.8987 1.3088 1.3088 1.4675 1.4675 1.6999 1.6999 1.8767 1.8767 2.0744 2.0744 2.3643 2.3643 2.8978 2.8978 3.8356 3.8356 4.5830 4.5830 4.6861 4.6861 5.0080 5.0080 5.3063 5.3063 5.8137 5.8137 5.8614 5.8614 6.2794 6.2794 6.5198 6.5198 6.7567 6.7567 6.8305 6.8305 11.8776 11.8776 12.5963 12.5963 13.4220 13.4220 15.6124 15.6124 16.6238 16.6238 16.8988 16.8988 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 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 0.1984 ( 3611 PWs) bands (ev): -13.4941 -13.4941 -12.5198 -12.5198 -11.2745 -11.2745 -10.4416 -10.4416 -10.0206 -10.0206 -9.6334 -9.6334 -2.8725 -2.8725 -1.2752 -1.2752 0.5070 0.5070 0.7228 0.7228 1.0312 1.0312 1.2693 1.2693 1.4867 1.4867 1.6461 1.6461 1.8246 1.8246 2.0131 2.0131 2.2913 2.2913 2.8502 2.8502 3.5382 3.5382 3.7091 3.7091 4.3098 4.3098 4.9831 4.9831 5.6418 5.6418 5.8760 5.8760 6.1913 6.1913 6.3282 6.3282 6.6494 6.6494 6.7176 6.7176 6.8387 6.8387 12.0404 12.0404 12.3929 12.3929 13.7681 13.7681 15.8362 15.8362 16.0376 16.0376 16.8078 16.8078 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 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 0.3968 ( 3610 PWs) bands (ev): -13.4644 -13.4644 -12.4901 -12.4901 -11.2528 -11.2528 -10.5042 -10.5042 -10.0724 -10.0724 -9.6552 -9.6552 -2.8591 -2.8591 -1.3515 -1.3515 0.3459 0.3459 0.6320 0.6320 0.8618 0.8618 1.3220 1.3220 1.5593 1.5593 1.7535 1.7535 1.9329 1.9329 2.0308 2.0308 2.5866 2.5866 3.0220 3.0220 3.6309 3.6309 3.9133 3.9133 4.7387 4.7387 4.9992 4.9992 5.3349 5.3349 5.5567 5.5567 6.1368 6.1368 6.3907 6.3907 6.4287 6.4287 6.5597 6.5597 6.8112 6.8112 12.1299 12.1299 12.3208 12.3208 13.3910 13.3910 15.7866 15.7866 16.5239 16.5239 16.9347 16.9347 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 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 0.1984 ( 3600 PWs) bands (ev): -13.0277 -13.0277 -13.0195 -13.0195 -11.3454 -11.3454 -10.2430 -10.2430 -10.2418 -10.2418 -9.6002 -9.6002 -2.0305 -2.0305 -2.0195 -2.0195 0.8051 0.8051 0.8538 0.8538 1.1836 1.1836 1.1971 1.1971 1.5475 1.5475 1.5533 1.5533 1.7586 1.7586 1.8226 1.8226 2.7735 2.7735 2.8265 2.8265 2.8338 2.8338 3.4000 3.4000 4.0286 4.0286 5.2893 5.2893 5.8234 5.8234 5.8275 5.8275 6.2246 6.2246 6.2431 6.2431 6.7218 6.7218 6.8594 6.8594 6.8623 6.8623 12.2192 12.2192 12.2285 12.2285 13.9452 13.9452 15.6313 15.6313 15.6523 15.6523 17.0343 17.0343 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 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 0.3968 ( 3606 PWs) bands (ev): -13.0022 -13.0022 -12.9933 -12.9933 -11.3149 -11.3149 -10.2895 -10.2895 -10.2895 -10.2895 -9.6381 -9.6381 -2.0687 -2.0687 -2.0570 -2.0570 0.6538 0.6538 0.7834 0.7834 0.9410 0.9410 1.1596 1.1596 1.3774 1.3774 1.6867 1.6867 1.7003 1.7003 2.0339 2.0339 2.8078 2.8078 3.4157 3.4157 3.4856 3.4856 3.5105 3.5105 4.4048 4.4048 5.2506 5.2506 5.5053 5.5053 5.5113 5.5113 6.2678 6.2678 6.2756 6.2756 6.4898 6.4898 6.4956 6.4956 6.8009 6.8009 12.1602 12.1602 12.1714 12.1714 13.4050 13.4050 15.9969 15.9969 16.1054 16.1054 17.2098 17.2098 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 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 7.7203 ev ! total energy = -335.57967115 Ry Harris-Foulkes estimate = -335.57967116 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.58361205 Ry hartree contribution = 78.81059601 Ry xc contribution = -91.36294441 Ry ewald contribution = -251.44371070 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CdxAsO3x2.save init_run : 1.63s CPU 1.73s WALL ( 1 calls) electrons : 62.66s CPU 64.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 1.16s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 53.02s CPU 53.93s WALL ( 14 calls) sum_band : 8.21s CPU 8.87s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.16s CPU 0.16s WALL ( 15 calls) newd : 1.15s CPU 1.91s WALL ( 15 calls) mix_rho : 0.09s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 783 calls) cegterg : 51.94s CPU 52.68s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.74s WALL ( 378 calls) addusdens : 0.97s CPU 1.54s WALL ( 14 calls) Called by *egterg: h_psi : 31.73s CPU 32.20s WALL ( 1727 calls) s_psi : 1.56s CPU 1.48s WALL ( 1727 calls) g_psi : 0.05s CPU 0.07s WALL ( 1322 calls) cdiaghg : 14.58s CPU 14.79s WALL ( 1700 calls) cegterg:over : 1.80s CPU 1.86s WALL ( 1322 calls) cegterg:upda : 1.34s CPU 1.37s WALL ( 1322 calls) cegterg:last : 0.64s CPU 0.65s WALL ( 433 calls) cdiaghg:chol : 0.83s CPU 0.86s WALL ( 1700 calls) cdiaghg:inve : 0.56s CPU 0.56s WALL ( 1700 calls) cdiaghg:para : 1.05s CPU 1.01s WALL ( 3400 calls) Called by h_psi: h_psi:vloc : 27.50s CPU 27.90s WALL ( 1727 calls) h_psi:vnl : 4.14s CPU 4.19s WALL ( 1727 calls) add_vuspsi : 1.72s CPU 1.83s WALL ( 1727 calls) General routines calbec : 3.14s CPU 3.09s WALL ( 2105 calls) fft : 0.37s CPU 0.37s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 27.86s CPU 28.42s WALL ( 364772 calls) interpolate : 0.11s CPU 0.11s WALL ( 116 calls) Parallel routines fft_scatter : 10.18s CPU 10.34s WALL ( 365337 calls) PWSCF : 1m 7.33s CPU 1m11.79s WALL This run was terminated on: 19:43:52 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=