Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 49 28 8 3635 1581 246 Max 50 29 9 3643 1595 255 Sum 1765 1021 293 131031 57117 9025 bravais-lattice index = 14 lattice parameter (alat) = 6.6972 a.u. unit-cell volume = 1311.8167 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 6.697189 celldm(2)= 1.511287 celldm(3)= 2.889673 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.511287 0.000000 ) a(3) = ( 0.000000 0.000000 2.889673 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.661688 -0.000000 ) b(3) = ( 0.000000 0.000000 0.346060 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7556433 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7556433 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4448363 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4448363 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1153533), wk = 0.0277778 k( 3) = ( 0.0000000 0.1654220 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1654220 0.1153533), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3308439 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3308439 0.1153533), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1153533), wk = 0.0555556 k( 9) = ( 0.1666667 0.1654220 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1654220 0.1153533), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3308439 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3308439 0.1153533), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1153533), wk = 0.0555556 k( 15) = ( 0.3333333 0.1654220 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1654220 0.1153533), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3308439 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3308439 0.1153533), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1153533), wk = 0.0277778 k( 21) = ( -0.5000000 0.1654220 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1654220 0.1153533), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3308439 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3308439 0.1153533), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 131031 G-vectors FFT dimensions: ( 40, 60, 120) Smooth grid: 57117 G-vectors FFT dimensions: ( 30, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 418, 86) NL pseudopotentials 0.59 Mb ( 209, 184) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3641) G-vector shells 0.01 Mb ( 1775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 418, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.48 Mb ( 184, 2, 86) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 71.99975, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 15.3 secs total energy = -317.39679624 Ry Harris-Foulkes estimate = -318.77954269 Ry estimated scf accuracy < 2.24647090 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 3.3 total cpu time spent up to now is 24.7 secs total energy = -317.72447176 Ry Harris-Foulkes estimate = -318.40130865 Ry estimated scf accuracy < 1.23246110 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.7 total cpu time spent up to now is 31.1 secs total energy = -317.92086441 Ry Harris-Foulkes estimate = -317.95438335 Ry estimated scf accuracy < 0.06545238 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-05, avg # of iterations = 5.2 total cpu time spent up to now is 42.8 secs total energy = -318.05672184 Ry Harris-Foulkes estimate = -318.10272400 Ry estimated scf accuracy < 0.12539313 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-05, avg # of iterations = 3.8 total cpu time spent up to now is 50.0 secs total energy = -318.05329603 Ry Harris-Foulkes estimate = -318.06624631 Ry estimated scf accuracy < 0.03334619 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59.6 secs total energy = -318.06566247 Ry Harris-Foulkes estimate = -318.06659007 Ry estimated scf accuracy < 0.00175844 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 5.8 total cpu time spent up to now is 68.6 secs total energy = -318.06607288 Ry Harris-Foulkes estimate = -318.06609797 Ry estimated scf accuracy < 0.00006790 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-08, avg # of iterations = 4.0 total cpu time spent up to now is 79.3 secs total energy = -318.06617773 Ry Harris-Foulkes estimate = -318.06619767 Ry estimated scf accuracy < 0.00007013 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 84.9 secs total energy = -318.06616672 Ry Harris-Foulkes estimate = -318.06617968 Ry estimated scf accuracy < 0.00002645 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-08, avg # of iterations = 3.0 total cpu time spent up to now is 95.0 secs total energy = -318.06617810 Ry Harris-Foulkes estimate = -318.06617948 Ry estimated scf accuracy < 0.00000452 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 100.6 secs total energy = -318.06617773 Ry Harris-Foulkes estimate = -318.06617824 Ry estimated scf accuracy < 0.00000157 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.3 total cpu time spent up to now is 108.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -22.5111 -22.5111 -22.4578 -22.4578 -22.2559 -22.2559 -22.2139 -22.2139 -19.6871 -19.6871 -19.6653 -19.6653 -19.4901 -19.4901 -19.4847 -19.4847 -11.3263 -11.3263 -11.1615 -11.1615 -11.1548 -11.1548 -11.0345 -11.0345 -7.4979 -7.4979 -7.3894 -7.3894 -7.3464 -7.3464 -7.0598 -7.0598 -6.2158 -6.2158 -6.1291 -6.1291 -5.6003 -5.6003 -5.3083 -5.3083 -4.7317 -4.7317 -4.7170 -4.7170 -4.4417 -4.4417 -4.3713 -4.3713 -4.0095 -4.0095 -3.6378 -3.6378 -3.1435 -3.1435 -3.0484 -3.0484 -1.9916 -1.9916 -1.9204 -1.9204 -1.5278 -1.5278 -1.4839 -1.4839 -0.9910 -0.9910 -0.7679 -0.7679 -0.5280 -0.5280 -0.3385 -0.3385 4.4084 4.4084 4.6450 4.6450 5.1168 5.1168 5.3761 5.3761 7.0224 7.0224 7.8681 7.8681 7.9678 7.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1154 ( 7162 PWs) bands (ev): -22.4994 -22.4994 -22.4731 -22.4731 -22.2434 -22.2434 -22.2228 -22.2228 -19.6818 -19.6818 -19.6709 -19.6709 -19.4886 -19.4886 -19.4859 -19.4859 -11.3024 -11.3023 -11.2388 -11.2387 -11.0888 -11.0886 -11.0474 -11.0472 -7.4904 -7.4885 -7.4555 -7.4523 -7.2378 -7.2341 -7.1121 -7.1097 -6.2079 -6.2053 -6.1656 -6.1630 -5.5267 -5.5248 -5.3806 -5.3790 -4.7295 -4.7287 -4.7218 -4.7212 -4.4156 -4.4149 -4.3829 -4.3824 -3.9231 -3.9230 -3.7357 -3.7353 -3.1110 -3.1089 -3.0636 -3.0612 -1.9774 -1.9772 -1.9422 -1.9420 -1.5133 -1.5133 -1.4919 -1.4919 -0.9567 -0.9563 -0.8566 -0.8564 -0.4484 -0.4459 -0.3650 -0.3631 4.4525 4.4525 4.5649 4.5650 5.2019 5.2019 5.3257 5.3257 7.1063 7.1073 7.3947 7.3960 8.6325 8.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1654-0.0000 ( 7140 PWs) bands (ev): -22.4695 -22.4695 -22.4281 -22.4281 -22.2851 -22.2851 -22.2596 -22.2596 -19.6608 -19.6608 -19.6373 -19.6373 -19.5214 -19.5214 -19.5097 -19.5097 -11.2846 -11.2846 -11.1739 -11.1739 -11.1701 -11.1701 -11.0777 -11.0777 -7.4348 -7.4348 -7.3171 -7.3171 -7.2849 -7.2849 -7.1201 -7.1201 -6.1679 -6.1679 -6.0168 -6.0168 -5.7397 -5.7397 -5.4426 -5.4426 -4.6878 -4.6878 -4.6743 -4.6743 -4.4897 -4.4897 -4.4258 -4.4258 -3.8940 -3.8940 -3.5907 -3.5907 -3.2966 -3.2966 -3.1798 -3.1798 -1.9210 -1.9210 -1.8714 -1.8714 -1.5948 -1.5948 -1.5626 -1.5626 -0.8535 -0.8535 -0.6887 -0.6887 -0.5207 -0.5207 -0.3960 -0.3960 4.5573 4.5573 4.7286 4.7286 5.0594 5.0594 5.2451 5.2451 7.2208 7.2208 8.0292 8.0293 8.0388 8.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1654 0.1154 ( 7145 PWs) bands (ev): -22.4603 -22.4603 -22.4399 -22.4399 -22.2774 -22.2774 -22.2648 -22.2648 -19.6550 -19.6550 -19.6433 -19.6433 -19.5183 -19.5183 -19.5125 -19.5125 -11.2693 -11.2692 -11.2275 -11.2274 -11.1213 -11.1211 -11.0886 -11.0884 -7.4229 -7.4214 -7.3810 -7.3784 -7.2082 -7.2056 -7.1418 -7.1402 -6.1473 -6.1451 -6.0715 -6.0697 -5.6635 -5.6620 -5.5158 -5.5146 -4.6840 -4.6835 -4.6773 -4.6769 -4.4691 -4.4686 -4.4384 -4.4378 -3.8204 -3.8200 -3.6682 -3.6681 -3.2600 -3.2580 -3.2018 -3.1997 -1.9105 -1.9104 -1.8859 -1.8859 -1.5847 -1.5846 -1.5688 -1.5688 -0.8283 -0.8278 -0.7541 -0.7539 -0.4671 -0.4649 -0.4129 -0.4111 4.5886 4.5886 4.6697 4.6697 5.1214 5.1215 5.2097 5.2098 7.2997 7.3004 7.5661 7.5670 8.6075 8.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3308 0.0000 ( 7202 PWs) bands (ev): -22.3667 -22.3667 -22.3667 -22.3667 -22.3564 -22.3564 -22.3564 -22.3564 -19.5935 -19.5935 -19.5935 -19.5935 -19.5721 -19.5721 -19.5721 -19.5721 -11.1858 -11.1858 -11.1858 -11.1858 -11.1821 -11.1821 -11.1821 -11.1821 -7.2762 -7.2762 -7.2762 -7.2762 -7.2295 -7.2295 -7.2295 -7.2295 -6.0036 -6.0036 -6.0036 -6.0036 -5.7400 -5.7400 -5.7400 -5.7400 -4.5878 -4.5878 -4.5878 -4.5878 -4.5575 -4.5575 -4.5575 -4.5575 -3.6156 -3.6156 -3.6156 -3.6156 -3.4241 -3.4241 -3.4241 -3.4241 -1.7470 -1.7470 -1.7470 -1.7470 -1.7424 -1.7424 -1.7424 -1.7424 -0.5863 -0.5863 -0.5863 -0.5863 -0.5633 -0.5633 -0.5633 -0.5633 4.9077 4.9077 4.9077 4.9077 4.9108 4.9108 4.9108 4.9108 7.8436 7.8436 7.8436 7.8436 8.1601 8.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3308 0.1154 ( 7152 PWs) bands (ev): -22.3641 -22.3641 -22.3641 -22.3641 -22.3590 -22.3590 -22.3590 -22.3590 -19.5882 -19.5882 -19.5882 -19.5882 -19.5774 -19.5774 -19.5774 -19.5774 -11.1849 -11.1849 -11.1848 -11.1848 -11.1830 -11.1830 -11.1829 -11.1829 -7.2648 -7.2648 -7.2646 -7.2646 -7.2415 -7.2415 -7.2413 -7.2413 -5.9427 -5.9427 -5.9426 -5.9426 -5.8116 -5.8116 -5.8114 -5.8114 -4.5783 -4.5783 -4.5782 -4.5782 -4.5635 -4.5635 -4.5634 -4.5634 -3.5638 -3.5638 -3.5624 -3.5624 -3.4684 -3.4684 -3.4670 -3.4670 -1.7458 -1.7458 -1.7456 -1.7456 -1.7431 -1.7431 -1.7429 -1.7429 -0.5821 -0.5821 -0.5810 -0.5810 -0.5706 -0.5706 -0.5694 -0.5694 4.9078 4.9078 4.9079 4.9079 4.9095 4.9095 4.9096 4.9096 7.9072 7.9072 7.9074 7.9074 8.0607 8.0608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 7137 PWs) bands (ev): -22.4754 -22.4754 -22.4262 -22.4262 -22.2516 -22.2516 -22.2142 -22.2142 -19.6732 -19.6732 -19.6511 -19.6511 -19.5015 -19.5015 -19.4919 -19.4919 -11.3150 -11.3150 -11.1681 -11.1681 -11.1540 -11.1538 -11.0463 -11.0460 -7.4959 -7.4950 -7.3607 -7.3603 -7.3405 -7.3403 -7.0876 -7.0875 -6.1846 -6.1844 -6.0549 -6.0545 -5.6476 -5.6475 -5.3528 -5.3526 -4.9335 -4.9333 -4.8796 -4.8791 -4.6451 -4.6435 -4.5742 -4.5734 -4.0061 -4.0059 -3.5793 -3.5792 -3.2285 -3.2282 -3.0739 -3.0732 -1.9606 -1.9591 -1.8818 -1.8815 -1.6176 -1.6174 -1.5475 -1.5463 -0.9488 -0.9468 -0.7677 -0.7670 -0.5450 -0.5432 -0.3604 -0.3580 4.5030 4.5037 4.7204 4.7209 5.0755 5.0764 5.3060 5.3060 7.3722 7.3731 8.2017 8.2032 8.2957 8.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1154 ( 7122 PWs) bands (ev): -22.4646 -22.4646 -22.4404 -22.4404 -22.2403 -22.2403 -22.2220 -22.2220 -19.6678 -19.6678 -19.6567 -19.6567 -19.4990 -19.4989 -19.4942 -19.4942 -11.2932 -11.2931 -11.2352 -11.2351 -11.0967 -11.0964 -11.0582 -11.0580 -7.4821 -7.4804 -7.4366 -7.4339 -7.2357 -7.2325 -7.1299 -7.1280 -6.1675 -6.1652 -6.1034 -6.1012 -5.5727 -5.5709 -5.4259 -5.4243 -4.9212 -4.9209 -4.8947 -4.8943 -4.6219 -4.6207 -4.5880 -4.5871 -3.9036 -3.9033 -3.6930 -3.6925 -3.1758 -3.1742 -3.1015 -3.0996 -1.9447 -1.9435 -1.9060 -1.9058 -1.5957 -1.5953 -1.5616 -1.5606 -0.9200 -0.9183 -0.8383 -0.8373 -0.4726 -0.4699 -0.3890 -0.3864 4.5438 4.5444 4.6466 4.6472 5.1504 5.1511 5.2597 5.2600 7.4627 7.4639 7.7502 7.7515 8.9286 8.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1654-0.0000 ( 7141 PWs) bands (ev): -22.4517 -22.4517 -22.3862 -22.3862 -22.2969 -22.2969 -22.2325 -22.2325 -19.6958 -19.6958 -19.5820 -19.5820 -19.5750 -19.5750 -19.4685 -19.4685 -11.2946 -11.2945 -11.1954 -11.1954 -11.1546 -11.1544 -11.0734 -11.0732 -7.4290 -7.4283 -7.2961 -7.2958 -7.2877 -7.2876 -7.1380 -7.1380 -6.1966 -6.1965 -5.9108 -5.9100 -5.7975 -5.7972 -5.4359 -5.4352 -5.0246 -5.0241 -4.7983 -4.7965 -4.7006 -4.6999 -4.5074 -4.5074 -3.9036 -3.9035 -3.5316 -3.5316 -3.4095 -3.4088 -3.1193 -3.1188 -1.9133 -1.9108 -1.8300 -1.8294 -1.6582 -1.6578 -1.6015 -1.6009 -0.9242 -0.9222 -0.6334 -0.6328 -0.5724 -0.5715 -0.4048 -0.4032 4.5898 4.5903 4.8376 4.8380 4.9932 4.9940 5.2597 5.2598 7.5144 7.5149 8.2565 8.2577 8.4580 8.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1654 0.1154 ( 7147 PWs) bands (ev): -22.4484 -22.4484 -22.3920 -22.3920 -22.2942 -22.2942 -22.2329 -22.2329 -19.6950 -19.6950 -19.5831 -19.5831 -19.5746 -19.5746 -19.4687 -19.4687 -11.2925 -11.2925 -11.2020 -11.2019 -11.1523 -11.1521 -11.0713 -11.0710 -7.4145 -7.4132 -7.3649 -7.3628 -7.2146 -7.2126 -7.1539 -7.1529 -6.1901 -6.1892 -5.9485 -5.9475 -5.7432 -5.7422 -5.4874 -5.4864 -5.0270 -5.0264 -4.7917 -4.7901 -4.7010 -4.7003 -4.5041 -4.5040 -3.8251 -3.8245 -3.6189 -3.6183 -3.3792 -3.3782 -3.1265 -3.1255 -1.9057 -1.9033 -1.8421 -1.8417 -1.6412 -1.6410 -1.6135 -1.6131 -0.9222 -0.9203 -0.6687 -0.6682 -0.5337 -0.5326 -0.4099 -0.4084 4.5995 4.6001 4.8026 4.8030 5.0263 5.0271 5.2494 5.2496 7.5869 7.5876 7.9104 7.9113 8.8935 8.8945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3308 0.0000 ( 7148 PWs) bands (ev): -22.3822 -22.3822 -22.3821 -22.3821 -22.3016 -22.3016 -22.3016 -22.3016 -19.6586 -19.6586 -19.6586 -19.6586 -19.5039 -19.5039 -19.5039 -19.5039 -11.2483 -11.2483 -11.2481 -11.2481 -11.1279 -11.1279 -11.1276 -11.1276 -7.2901 -7.2901 -7.2894 -7.2894 -7.2160 -7.2160 -7.2155 -7.2155 -6.0631 -6.0631 -6.0615 -6.0615 -5.6614 -5.6614 -5.6599 -5.6599 -4.9724 -4.9724 -4.9710 -4.9710 -4.5431 -4.5431 -4.5416 -4.5416 -3.6742 -3.6742 -3.6736 -3.6736 -3.3479 -3.3479 -3.3461 -3.3461 -1.7787 -1.7787 -1.7768 -1.7768 -1.7226 -1.7226 -1.7221 -1.7221 -0.7368 -0.7368 -0.7355 -0.7355 -0.4848 -0.4848 -0.4835 -0.4835 4.7966 4.7966 4.7975 4.7975 5.0830 5.0830 5.0832 5.0832 8.0661 8.0661 8.0667 8.0667 8.4617 8.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3308 0.1154 ( 7160 PWs) bands (ev): -22.3819 -22.3819 -22.3819 -22.3819 -22.3018 -22.3018 -22.3018 -22.3018 -19.6581 -19.6581 -19.6581 -19.6581 -19.5044 -19.5044 -19.5044 -19.5044 -11.2481 -11.2481 -11.2479 -11.2479 -11.1282 -11.1282 -11.1280 -11.1280 -7.2787 -7.2787 -7.2782 -7.2782 -7.2282 -7.2282 -7.2278 -7.2278 -6.0292 -6.0292 -6.0282 -6.0282 -5.7060 -5.7060 -5.7048 -5.7048 -4.9698 -4.9698 -4.9685 -4.9685 -4.5424 -4.5424 -4.5415 -4.5415 -3.6375 -3.6375 -3.6365 -3.6365 -3.3747 -3.3747 -3.3733 -3.3733 -1.7735 -1.7735 -1.7715 -1.7715 -1.7277 -1.7277 -1.7272 -1.7272 -0.7350 -0.7350 -0.7340 -0.7340 -0.4873 -0.4873 -0.4866 -0.4866 4.7966 4.7966 4.7974 4.7974 5.0824 5.0824 5.0826 5.0826 8.1185 8.1185 8.1192 8.1192 8.3747 8.3747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7126 PWs) bands (ev): -22.3889 -22.3889 -22.3506 -22.3506 -22.2556 -22.2556 -22.2279 -22.2279 -19.6349 -19.6349 -19.6126 -19.6126 -19.5340 -19.5340 -19.5181 -19.5181 -11.2861 -11.2861 -11.1970 -11.1969 -11.1451 -11.1449 -11.0786 -11.0783 -7.4394 -7.4382 -7.3128 -7.3125 -7.3027 -7.3023 -7.1722 -7.1718 -6.0964 -6.0961 -5.8821 -5.8819 -5.7869 -5.7863 -5.4874 -5.4867 -5.2240 -5.2226 -5.1685 -5.1676 -5.0330 -5.0310 -4.9748 -4.9728 -3.9199 -3.9196 -3.4501 -3.4496 -3.4474 -3.4468 -3.1629 -3.1626 -1.9580 -1.9551 -1.8531 -1.8531 -1.8118 -1.8105 -1.6994 -1.6985 -0.7892 -0.7855 -0.7363 -0.7347 -0.5953 -0.5929 -0.4336 -0.4297 4.6500 4.6510 4.8174 4.8178 4.9409 4.9415 5.1036 5.1038 8.3250 8.3265 8.8556 8.8576 9.3432 9.3439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1154 ( 7109 PWs) bands (ev): -22.3808 -22.3807 -22.3620 -22.3620 -22.2469 -22.2469 -22.2334 -22.2334 -19.6296 -19.6296 -19.6185 -19.6185 -19.5297 -19.5297 -19.5219 -19.5219 -11.2711 -11.2711 -11.2317 -11.2317 -11.1159 -11.1157 -11.0878 -11.0876 -7.4226 -7.4212 -7.3756 -7.3737 -7.2388 -7.2371 -7.1890 -7.1881 -6.0593 -6.0576 -5.9549 -5.9534 -5.7083 -5.7070 -5.5621 -5.5609 -5.2101 -5.2088 -5.1827 -5.1816 -5.0145 -5.0125 -4.9867 -4.9847 -3.8157 -3.8154 -3.6084 -3.6076 -3.3274 -3.3268 -3.2126 -3.2114 -1.9389 -1.9366 -1.8935 -1.8925 -1.7688 -1.7673 -1.7196 -1.7184 -0.7841 -0.7809 -0.7614 -0.7592 -0.5416 -0.5386 -0.4650 -0.4613 4.6788 4.6797 4.7537 4.7545 5.0022 5.0028 5.0749 5.0752 8.4048 8.4062 8.6333 8.6346 9.6907 9.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1654-0.0000 ( 7127 PWs) bands (ev): -22.3999 -22.3999 -22.3114 -22.3114 -22.2985 -22.2985 -22.2054 -22.2054 -19.7097 -19.7097 -19.6369 -19.6369 -19.5134 -19.5134 -19.4473 -19.4473 -11.3060 -11.3059 -11.2454 -11.2454 -11.1245 -11.1243 -11.0759 -11.0757 -7.3844 -7.3833 -7.2817 -7.2815 -7.2484 -7.2480 -7.1819 -7.1817 -6.1806 -6.1805 -5.9334 -5.9334 -5.7261 -5.7259 -5.4897 -5.4876 -5.4245 -5.4239 -5.2390 -5.2357 -4.9151 -4.9141 -4.8065 -4.8058 -3.8679 -3.8677 -3.5903 -3.5901 -3.3862 -3.3860 -3.1113 -3.1111 -1.9282 -1.9253 -1.8098 -1.8097 -1.8063 -1.8055 -1.7123 -1.7120 -0.9311 -0.9283 -0.6817 -0.6799 -0.5632 -0.5617 -0.4422 -0.4398 4.6377 4.6383 4.8472 4.8474 4.9575 4.9580 5.1655 5.1657 8.3741 8.3751 8.9075 8.9091 9.4742 9.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1654 0.1154 ( 7142 PWs) bands (ev): -22.3994 -22.3994 -22.3099 -22.3099 -22.3012 -22.3011 -22.2048 -22.2048 -19.7093 -19.7093 -19.6365 -19.6365 -19.5141 -19.5141 -19.4473 -19.4473 -11.3155 -11.3155 -11.2196 -11.2195 -11.1536 -11.1535 -11.0632 -11.0630 -7.3748 -7.3738 -7.3079 -7.3070 -7.2370 -7.2368 -7.1754 -7.1750 -6.1692 -6.1688 -5.8942 -5.8937 -5.7680 -5.7676 -5.5233 -5.5214 -5.4270 -5.4263 -5.2341 -5.2310 -4.9182 -4.9171 -4.8041 -4.8034 -3.8164 -3.8158 -3.5464 -3.5452 -3.4501 -3.4496 -3.1249 -3.1242 -1.9191 -1.9166 -1.8344 -1.8337 -1.7776 -1.7766 -1.7264 -1.7257 -0.9326 -0.9298 -0.6626 -0.6605 -0.5770 -0.5756 -0.4429 -0.4410 4.6351 4.6356 4.8650 4.8653 4.9389 4.9395 5.1677 5.1680 8.4377 8.4384 8.7572 8.7580 9.5626 9.5630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3308-0.0000 ( 7130 PWs) bands (ev): -22.3733 -22.3733 -22.3733 -22.3733 -22.2304 -22.2304 -22.2304 -22.2304 -19.7149 -19.7149 -19.7149 -19.7149 -19.4426 -19.4426 -19.4426 -19.4426 -11.3048 -11.3048 -11.3047 -11.3047 -11.0934 -11.0934 -11.0932 -11.0932 -7.2922 -7.2922 -7.2911 -7.2911 -7.1890 -7.1890 -7.1886 -7.1886 -6.1444 -6.1444 -6.1425 -6.1425 -5.5761 -5.5761 -5.5738 -5.5738 -5.4070 -5.4070 -5.4049 -5.4049 -4.7686 -4.7686 -4.7666 -4.7666 -3.7533 -3.7533 -3.7519 -3.7519 -3.2114 -3.2114 -3.2094 -3.2094 -1.8525 -1.8525 -1.8513 -1.8513 -1.7491 -1.7491 -1.7484 -1.7484 -0.8662 -0.8662 -0.8654 -0.8654 -0.4681 -0.4681 -0.4670 -0.4670 4.7106 4.7106 4.7114 4.7114 5.1445 5.1445 5.1451 5.1451 8.7444 8.7444 8.7451 8.7451 9.2758 9.2770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3308 0.1154 ( 7124 PWs) bands (ev): -22.3732 -22.3732 -22.3732 -22.3732 -22.2305 -22.2305 -22.2305 -22.2305 -19.7146 -19.7146 -19.7146 -19.7146 -19.4428 -19.4428 -19.4428 -19.4428 -11.3046 -11.3046 -11.3044 -11.3044 -11.0937 -11.0937 -11.0935 -11.0935 -7.2850 -7.2850 -7.2843 -7.2843 -7.1973 -7.1973 -7.1969 -7.1969 -6.1207 -6.1207 -6.1197 -6.1197 -5.6117 -5.6117 -5.6100 -5.6100 -5.4048 -5.4048 -5.4030 -5.4030 -4.7664 -4.7664 -4.7654 -4.7654 -3.7224 -3.7224 -3.7215 -3.7215 -3.2312 -3.2312 -3.2301 -3.2301 -1.8457 -1.8457 -1.8445 -1.8445 -1.7570 -1.7570 -1.7567 -1.7567 -0.8615 -0.8615 -0.8608 -0.8608 -0.4712 -0.4712 -0.4706 -0.4706 4.7107 4.7107 4.7112 4.7112 5.1449 5.1449 5.1454 5.1454 8.8092 8.8092 8.8098 8.8098 9.1628 9.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7094 PWs) bands (ev): -22.3009 -22.3009 -22.3009 -22.3009 -22.2741 -22.2741 -22.2741 -22.2741 -19.5831 -19.5831 -19.5831 -19.5831 -19.5626 -19.5626 -19.5626 -19.5626 -11.2440 -11.2440 -11.2440 -11.2440 -11.1180 -11.1180 -11.1179 -11.1179 -7.3126 -7.3126 -7.3117 -7.3117 -7.2742 -7.2742 -7.2741 -7.2741 -5.9684 -5.9684 -5.9674 -5.9674 -5.6791 -5.6791 -5.6786 -5.6786 -5.2599 -5.2599 -5.2577 -5.2577 -5.2432 -5.2432 -5.2410 -5.2410 -3.7144 -3.7144 -3.7141 -3.7141 -3.2968 -3.2968 -3.2967 -3.2967 -1.9452 -1.9452 -1.9425 -1.9425 -1.8204 -1.8204 -1.8200 -1.8200 -0.6686 -0.6686 -0.6663 -0.6663 -0.5819 -0.5819 -0.5777 -0.5777 4.7791 4.7791 4.7795 4.7795 4.9156 4.9156 4.9160 4.9160 9.3895 9.3895 9.3912 9.3912 10.0285 10.0293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1154 ( 7128 PWs) bands (ev): -22.3004 -22.3004 -22.3004 -22.3004 -22.2747 -22.2747 -22.2747 -22.2747 -19.5799 -19.5799 -19.5798 -19.5798 -19.5658 -19.5658 -19.5658 -19.5658 -11.2450 -11.2450 -11.2450 -11.2450 -11.1170 -11.1170 -11.1170 -11.1170 -7.3135 -7.3135 -7.3130 -7.3130 -7.2735 -7.2735 -7.2734 -7.2734 -5.9157 -5.9157 -5.9149 -5.9149 -5.7473 -5.7473 -5.7467 -5.7467 -5.2541 -5.2541 -5.2524 -5.2524 -5.2429 -5.2429 -5.2413 -5.2413 -3.6620 -3.6620 -3.6615 -3.6615 -3.3424 -3.3424 -3.3420 -3.3420 -1.9342 -1.9342 -1.9327 -1.9327 -1.8289 -1.8289 -1.8284 -1.8284 -0.6466 -0.6466 -0.6436 -0.6436 -0.6030 -0.6030 -0.5992 -0.5992 4.7752 4.7752 4.7754 4.7754 4.9201 4.9201 4.9202 4.9202 9.4253 9.4253 9.4262 9.4262 9.8507 9.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1654 0.0000 ( 7144 PWs) bands (ev): -22.3443 -22.3443 -22.3443 -22.3443 -22.2247 -22.2247 -22.2247 -22.2247 -19.6877 -19.6877 -19.6877 -19.6877 -19.4629 -19.4629 -19.4629 -19.4629 -11.2916 -11.2915 -11.2915 -11.2915 -11.0957 -11.0956 -11.0956 -11.0955 -7.3063 -7.3061 -7.3059 -7.3050 -7.2151 -7.2149 -7.2147 -7.2145 -6.0881 -6.0871 -6.0862 -6.0858 -5.6274 -5.6269 -5.6249 -5.6246 -5.4723 -5.4718 -5.4684 -5.4683 -4.9913 -4.9901 -4.9900 -4.9891 -3.7564 -3.7564 -3.7559 -3.7556 -3.2205 -3.2204 -3.2192 -3.2186 -1.9190 -1.9189 -1.9168 -1.9167 -1.7988 -1.7987 -1.7986 -1.7982 -0.8185 -0.8181 -0.8161 -0.8154 -0.4994 -0.4985 -0.4968 -0.4966 4.7037 4.7046 4.7047 4.7048 5.0357 5.0359 5.0364 5.0368 9.3580 9.3586 9.3586 9.3598 10.0985 10.0995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1654 0.1154 ( 7128 PWs) bands (ev): -22.3511 -22.3511 -22.3362 -22.3362 -22.2334 -22.2334 -22.2172 -22.2172 -19.6901 -19.6901 -19.6847 -19.6847 -19.4672 -19.4672 -19.4591 -19.4591 -11.3217 -11.3217 -11.2468 -11.2467 -11.1410 -11.1409 -11.0650 -11.0650 -7.3244 -7.3243 -7.2805 -7.2802 -7.2244 -7.2240 -7.2135 -7.2133 -6.0964 -6.0960 -6.0211 -6.0208 -5.6982 -5.6980 -5.6291 -5.6288 -5.4726 -5.4723 -5.4686 -5.4686 -4.9976 -4.9975 -4.9855 -4.9855 -3.8009 -3.8007 -3.6057 -3.6052 -3.3137 -3.3134 -3.2111 -3.2107 -1.9203 -1.9202 -1.8893 -1.8893 -1.8385 -1.8385 -1.7863 -1.7862 -0.8253 -0.8251 -0.7975 -0.7972 -0.5178 -0.5176 -0.4852 -0.4850 4.6652 4.6654 4.7542 4.7546 4.9838 4.9843 5.0783 5.0787 9.3274 9.3274 9.5127 9.5133 9.7984 9.7992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3308 0.0000 ( 7124 PWs) bands (ev): -22.3651 -22.3651 -22.3651 -22.3651 -22.1977 -22.1977 -22.1977 -22.1977 -19.7367 -19.7367 -19.7367 -19.7367 -19.4188 -19.4188 -19.4188 -19.4188 -11.3289 -11.3289 -11.3288 -11.3288 -11.0832 -11.0832 -11.0831 -11.0831 -7.2832 -7.2832 -7.2821 -7.2821 -7.1690 -7.1690 -7.1689 -7.1689 -6.1803 -6.1803 -6.1784 -6.1784 -5.6868 -5.6868 -5.6862 -5.6862 -5.4480 -5.4480 -5.4476 -5.4476 -4.8934 -4.8934 -4.8911 -4.8911 -3.7846 -3.7846 -3.7830 -3.7830 -3.1454 -3.1454 -3.1434 -3.1434 -1.9037 -1.9037 -1.9034 -1.9034 -1.7766 -1.7766 -1.7758 -1.7758 -0.9088 -0.9088 -0.9087 -0.9087 -0.4709 -0.4709 -0.4699 -0.4699 4.6596 4.6596 4.6604 4.6604 5.1291 5.1291 5.1295 5.1295 9.3449 9.3449 9.3457 9.3457 9.9909 9.9914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3308 0.1154 ( 7156 PWs) bands (ev): -22.3651 -22.3651 -22.3651 -22.3651 -22.1978 -22.1978 -22.1978 -22.1978 -19.7365 -19.7365 -19.7365 -19.7365 -19.4190 -19.4190 -19.4190 -19.4190 -11.3287 -11.3287 -11.3286 -11.3286 -11.0835 -11.0835 -11.0835 -11.0835 -7.2803 -7.2803 -7.2798 -7.2798 -7.1729 -7.1729 -7.1728 -7.1728 -6.1580 -6.1580 -6.1570 -6.1570 -5.7059 -5.7059 -5.7057 -5.7057 -5.4624 -5.4624 -5.4621 -5.4621 -4.8902 -4.8902 -4.8891 -4.8891 -3.7553 -3.7553 -3.7544 -3.7544 -3.1639 -3.1639 -3.1629 -3.1629 -1.8973 -1.8973 -1.8971 -1.8971 -1.7849 -1.7849 -1.7845 -1.7845 -0.9026 -0.9026 -0.9025 -0.9025 -0.4743 -0.4743 -0.4738 -0.4738 4.6594 4.6594 4.6598 4.6598 5.1302 5.1302 5.1304 5.1304 9.3977 9.3977 9.3983 9.3983 9.8701 9.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9605 ev ! total energy = -318.06617817 Ry Harris-Foulkes estimate = -318.06617818 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.50891006 Ry hartree contribution = 136.14097872 Ry xc contribution = -84.76613175 Ry ewald contribution = -152.93211509 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file H2CO2.save init_run : 6.07s CPU 3.21s WALL ( 1 calls) electrons : 182.28s CPU 104.40s WALL ( 1 calls) Called by init_run: wfcinit : 5.37s CPU 2.79s WALL ( 1 calls) potinit : 0.28s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 159.94s CPU 92.35s WALL ( 12 calls) sum_band : 21.28s CPU 11.49s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.18s CPU 0.09s WALL ( 13 calls) newd : 0.57s CPU 0.29s WALL ( 13 calls) mix_rho : 0.15s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.25s WALL ( 600 calls) cegterg : 157.03s CPU 90.83s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.15s CPU 0.58s WALL ( 288 calls) addusdens : 0.45s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 96.65s CPU 54.41s WALL ( 1272 calls) s_psi : 6.62s CPU 3.50s WALL ( 1272 calls) g_psi : 0.23s CPU 0.12s WALL ( 960 calls) cdiaghg : 35.72s CPU 22.38s WALL ( 1248 calls) cegterg:over : 8.28s CPU 4.78s WALL ( 960 calls) cegterg:upda : 6.46s CPU 3.62s WALL ( 960 calls) cegterg:last : 1.74s CPU 1.29s WALL ( 306 calls) cdiaghg:chol : 2.10s CPU 1.31s WALL ( 1248 calls) cdiaghg:inve : 1.34s CPU 0.86s WALL ( 1248 calls) cdiaghg:para : 2.41s CPU 1.60s WALL ( 2496 calls) Called by h_psi: h_psi:vloc : 81.40s CPU 46.13s WALL ( 1272 calls) h_psi:vnl : 14.92s CPU 8.09s WALL ( 1272 calls) add_vuspsi : 7.52s CPU 3.98s WALL ( 1272 calls) General routines calbec : 10.10s CPU 5.50s WALL ( 1560 calls) fft : 0.41s CPU 0.24s WALL ( 387 calls) ffts : 0.07s CPU 0.04s WALL ( 100 calls) fftw : 90.42s CPU 50.99s WALL ( 344916 calls) interpolate : 0.15s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 39.73s CPU 22.10s WALL ( 345403 calls) PWSCF : 3m11.93s CPU 1m52.29s WALL This run was terminated on: 15:42:42 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=