Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:42 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 35 30 8 855 670 103 Max 36 31 9 863 680 109 Sum 1285 1111 313 30923 24309 3839 bravais-lattice index = 14 lattice parameter (alat) = 8.9555 a.u. unit-cell volume = 507.8668 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 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)= 8.955467 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Zr 4.00 91.22400 Zr( 1.00) Ni 10.00 58.69340 Ni( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 178, 64) NL pseudopotentials 0.25 Mb ( 89, 186) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 856) G-vector shells 0.00 Mb ( 276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 178, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.36 Mb ( 186, 2, 64) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 53.99658, renormalised to 54.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 11.1 secs total energy = -511.94214281 Ry Harris-Foulkes estimate = -512.84534640 Ry estimated scf accuracy < 1.07805824 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 4.7 total cpu time spent up to now is 21.7 secs total energy = -509.64607235 Ry Harris-Foulkes estimate = -515.91755303 Ry estimated scf accuracy < 34.54738528 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 4.5 total cpu time spent up to now is 31.7 secs total energy = -511.97019498 Ry Harris-Foulkes estimate = -513.48637276 Ry estimated scf accuracy < 25.15804745 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 3.7 total cpu time spent up to now is 39.2 secs total energy = -512.74400879 Ry Harris-Foulkes estimate = -512.75740750 Ry estimated scf accuracy < 0.06442528 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 45.5 secs total energy = -512.73847872 Ry Harris-Foulkes estimate = -512.74929747 Ry estimated scf accuracy < 0.03868000 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-05, avg # of iterations = 2.4 total cpu time spent up to now is 51.5 secs total energy = -512.73890898 Ry Harris-Foulkes estimate = -512.74376103 Ry estimated scf accuracy < 0.04233171 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 56.8 secs total energy = -512.74043512 Ry Harris-Foulkes estimate = -512.74192104 Ry estimated scf accuracy < 0.00355889 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-06, avg # of iterations = 4.4 total cpu time spent up to now is 66.6 secs total energy = -512.74206732 Ry Harris-Foulkes estimate = -512.74276769 Ry estimated scf accuracy < 0.00220266 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 2.0 total cpu time spent up to now is 72.3 secs total energy = -512.74235093 Ry Harris-Foulkes estimate = -512.74235239 Ry estimated scf accuracy < 0.00000880 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 5.6 total cpu time spent up to now is 83.2 secs total energy = -512.74236797 Ry Harris-Foulkes estimate = -512.74238061 Ry estimated scf accuracy < 0.00006062 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.9 total cpu time spent up to now is 89.7 secs total energy = -512.74237139 Ry Harris-Foulkes estimate = -512.74237194 Ry estimated scf accuracy < 0.00000276 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-09, avg # of iterations = 1.2 total cpu time spent up to now is 94.9 secs total energy = -512.74237156 Ry Harris-Foulkes estimate = -512.74237161 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 4.1 total cpu time spent up to now is 104.6 secs total energy = -512.74237167 Ry Harris-Foulkes estimate = -512.74237173 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 2.2 total cpu time spent up to now is 110.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): 3.9951 3.9951 7.7012 7.7012 8.3877 8.3877 8.4153 8.4153 8.4153 8.4153 9.2730 9.2730 9.2730 9.2730 9.3275 9.3275 9.5073 9.5073 9.5073 9.5073 10.5189 10.5189 10.5189 10.5189 10.9482 10.9482 10.9482 10.9482 11.0394 11.0394 11.2392 11.2392 11.2392 11.2392 11.3075 11.3075 11.4034 11.4034 11.4034 11.4034 11.4738 11.4738 11.4738 11.4738 11.5708 11.5708 12.4674 12.4674 12.4869 12.4869 12.4869 12.4869 12.5588 12.5588 12.6164 12.6164 12.6164 12.6164 13.1953 13.1953 13.8409 13.8409 13.8409 13.8409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3017 PWs) bands (ev): 4.3089 4.3089 7.7738 7.7738 8.4113 8.4113 8.4442 8.4442 8.4524 8.4586 9.1191 9.1191 9.3379 9.3546 9.3838 9.3838 9.5672 9.5715 9.5715 9.5724 10.4536 10.4660 10.4896 10.4896 10.7189 10.7189 10.8106 10.8170 10.8170 10.8385 11.0784 11.1614 11.1614 11.1830 11.2239 11.2239 11.3921 11.4064 11.4064 11.4571 11.5018 11.5018 11.6648 11.6777 11.6874 11.6874 11.7455 11.7455 12.1056 12.1269 12.1347 12.1347 12.5892 12.5892 12.7180 12.7254 12.7254 12.7904 13.6419 13.6419 14.0822 14.0822 14.0889 14.0890 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 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 0.4082 ( 3028 PWs) bands (ev): 5.1853 5.1853 7.5860 7.5860 8.5299 8.5299 8.5502 8.5587 8.5698 8.5698 8.8149 8.8149 9.5104 9.5357 9.5572 9.5572 9.7337 9.7488 9.7488 9.7501 10.0938 10.0938 10.1944 10.2024 10.2140 10.2140 10.4431 10.4431 10.5143 10.5505 10.5850 10.5850 11.1456 11.2102 11.2181 11.2181 11.3989 11.3989 11.4364 11.4679 11.4954 11.4954 11.5655 11.5655 11.7244 11.7406 11.7742 11.7742 11.8283 11.8283 11.8391 11.8601 12.5903 12.5903 12.9508 12.9508 12.9512 12.9805 13.6741 13.6741 14.4630 14.4630 14.4735 14.4837 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 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 0.0000-0.6124 ( 3040 PWs) bands (ev): 6.1352 6.1352 6.8651 6.8651 8.4725 8.4725 8.5974 8.5974 8.6185 8.6185 8.9974 8.9974 9.6373 9.6373 9.6811 9.6811 9.8434 9.8434 9.8750 9.8750 9.8999 9.8999 9.9214 9.9214 10.0006 10.0006 10.0042 10.0042 10.3424 10.3424 10.4305 10.4305 11.2606 11.2606 11.3155 11.3155 11.4356 11.4356 11.4714 11.4714 11.4976 11.4976 11.5801 11.5801 11.6389 11.6389 11.7293 11.7293 11.7395 11.7395 11.7791 11.7791 12.5899 12.5899 13.2313 13.2313 13.2553 13.2553 13.3537 13.3537 14.6813 14.6813 14.7005 14.7005 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 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 0.1925-0.0680 ( 3017 PWs) bands (ev): 4.3089 4.3089 7.7738 7.7738 8.4113 8.4113 8.4442 8.4442 8.4524 8.4586 9.1191 9.1191 9.3379 9.3546 9.3838 9.3838 9.5672 9.5715 9.5715 9.5725 10.4536 10.4660 10.4896 10.4896 10.7189 10.7189 10.8106 10.8170 10.8170 10.8385 11.0784 11.1614 11.1614 11.1830 11.2239 11.2239 11.3921 11.4064 11.4064 11.4571 11.5018 11.5018 11.6648 11.6777 11.6875 11.6875 11.7455 11.7455 12.1056 12.1269 12.1347 12.1347 12.5892 12.5892 12.7180 12.7254 12.7254 12.7904 13.6419 13.6419 14.0822 14.0822 14.0889 14.0890 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 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 0.1361 ( 3010 PWs) bands (ev): 4.4119 4.4119 7.8255 7.8255 8.2730 8.2730 8.5273 8.5273 8.5474 8.5474 9.1166 9.1166 9.3849 9.3849 9.4215 9.4215 9.5546 9.5546 9.6023 9.6023 10.4036 10.4036 10.4278 10.4278 10.6486 10.6486 10.7836 10.7836 10.7865 10.7865 11.0773 11.0773 11.1172 11.1172 11.1895 11.1895 11.3354 11.3354 11.4739 11.4739 11.5849 11.5849 11.6133 11.6133 11.6434 11.6434 11.6850 11.6850 12.1253 12.1253 12.1600 12.1600 12.3694 12.3694 12.8764 12.8764 13.0369 13.0369 13.0670 13.0670 14.0731 14.0731 14.7017 14.7017 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 0.0152 0.0152 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 0.3402 ( 3023 PWs) bands (ev): 5.0976 5.0984 7.8379 7.8431 8.2272 8.2315 8.6618 8.6667 8.6897 8.6904 8.9421 8.9498 9.5143 9.5300 9.5589 9.5678 9.6302 9.6308 9.7748 9.7776 10.0830 10.0939 10.2107 10.2241 10.2878 10.3257 10.3907 10.3998 10.5698 10.5759 10.7028 10.7209 11.0245 11.0501 11.0953 11.1293 11.2443 11.3012 11.3516 11.3611 11.5459 11.5642 11.5714 11.6128 11.7380 11.7446 11.7796 11.7947 11.8782 11.8909 12.0330 12.0648 12.2952 12.3067 12.4632 12.4637 13.2921 13.2945 13.4498 13.4635 14.4244 14.4346 15.0182 15.0247 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 0.7838 0.6076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3033 PWs) bands (ev): 6.1415 6.1468 7.2131 7.2216 8.3533 8.3632 8.5878 8.5941 8.7572 8.7580 9.0253 9.0311 9.5484 9.5490 9.6224 9.6308 9.7044 9.7054 9.8619 9.8721 9.9129 9.9193 9.9578 9.9662 10.0561 10.0597 10.0753 10.1010 10.3309 10.3530 10.4130 10.4284 11.0611 11.0758 11.1457 11.1571 11.2459 11.2603 11.3708 11.4241 11.5261 11.5271 11.5743 11.6241 11.6924 11.7096 11.7985 11.8069 11.8553 11.8563 11.9325 11.9373 12.3169 12.3282 12.4444 12.4473 13.4498 13.4537 13.4728 13.4735 14.7593 14.7705 14.7959 14.8110 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 0.4238 0.2429 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3025 PWs) bands (ev): 5.7884 5.7919 7.4967 7.5043 8.3264 8.3321 8.6221 8.6240 8.6528 8.6543 8.9352 8.9385 9.5450 9.5572 9.7052 9.7282 9.7748 9.7861 9.7999 9.8008 9.8988 9.9213 9.9741 9.9810 10.0355 10.0386 10.1291 10.1585 10.4544 10.4593 10.5712 10.5894 11.0391 11.0427 11.1784 11.1942 11.2056 11.2442 11.3459 11.3942 11.5252 11.5750 11.5866 11.6196 11.6980 11.7305 11.7822 11.7877 11.8636 11.8861 11.9125 11.9670 12.3307 12.3374 12.4529 12.4575 13.1834 13.1857 13.8334 13.8463 14.5611 14.5616 14.7729 14.7952 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 0.2106 0.1401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3024 PWs) bands (ev): 4.8100 4.8108 7.8395 7.8438 8.3378 8.3427 8.4696 8.4753 8.6111 8.6112 8.9627 8.9687 9.4580 9.4664 9.5100 9.5173 9.6348 9.6435 9.6917 9.6978 10.1641 10.1833 10.3811 10.4045 10.4144 10.4712 10.6232 10.6291 10.6568 10.6797 10.7669 10.7806 11.0573 11.1071 11.2264 11.2291 11.2388 11.3402 11.3631 11.3809 11.4483 11.4860 11.4976 11.5355 11.7778 11.7972 11.8615 11.8922 11.9525 11.9741 11.9818 12.0185 12.4194 12.4339 12.5860 12.6318 12.8245 12.8511 13.6709 13.7051 14.3258 14.3264 14.8395 14.8758 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 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3028 PWs) bands (ev): 5.1853 5.1853 7.5860 7.5860 8.5299 8.5299 8.5502 8.5587 8.5698 8.5698 8.8149 8.8149 9.5104 9.5357 9.5572 9.5572 9.7337 9.7488 9.7488 9.7501 10.0938 10.0938 10.1944 10.2025 10.2140 10.2140 10.4431 10.4431 10.5143 10.5505 10.5850 10.5850 11.1456 11.2102 11.2181 11.2181 11.3989 11.3989 11.4364 11.4679 11.4954 11.4954 11.5655 11.5655 11.7244 11.7406 11.7742 11.7742 11.8283 11.8283 11.8391 11.8600 12.5903 12.5903 12.9508 12.9508 12.9512 12.9805 13.6741 13.6741 14.4630 14.4630 14.4735 14.4837 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 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 0.0680 ( 3023 PWs) bands (ev): 5.0976 5.0984 7.8379 7.8431 8.2272 8.2315 8.6618 8.6667 8.6897 8.6904 8.9421 8.9498 9.5143 9.5300 9.5589 9.5678 9.6302 9.6308 9.7748 9.7776 10.0830 10.0939 10.2107 10.2241 10.2878 10.3257 10.3907 10.3998 10.5698 10.5759 10.7029 10.7209 11.0245 11.0501 11.0953 11.1293 11.2443 11.3012 11.3516 11.3611 11.5459 11.5642 11.5714 11.6128 11.7380 11.7445 11.7796 11.7947 11.8782 11.8909 12.0330 12.0648 12.2952 12.3067 12.4632 12.4637 13.2921 13.2945 13.4498 13.4635 14.4244 14.4346 15.0182 15.0247 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 0.7838 0.6077 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 0.2722 ( 3058 PWs) bands (ev): 5.5568 5.5568 7.8653 7.8653 8.2026 8.2026 8.8931 8.8931 8.9102 8.9102 8.9370 8.9370 9.4657 9.4657 9.7285 9.7285 9.7652 9.7652 9.7992 9.7992 9.8389 9.8389 10.0121 10.0121 10.2465 10.2465 10.2687 10.2687 10.2882 10.2882 10.4822 10.4822 10.8922 10.8922 10.9323 10.9323 11.2497 11.2497 11.3411 11.3411 11.5766 11.5766 11.6054 11.6054 11.7373 11.7373 11.7887 11.7887 11.7986 11.7986 11.8354 11.8354 12.0574 12.0574 12.3814 12.3814 13.6626 13.6626 13.6810 13.6810 14.4813 14.4813 15.2210 15.2210 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 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3044 PWs) bands (ev): 6.4213 6.4253 7.5876 7.5928 8.0660 8.0753 8.8051 8.8122 9.1230 9.1321 9.1669 9.1721 9.3689 9.3892 9.4925 9.5053 9.6159 9.6244 9.7909 9.7922 9.8864 9.9047 9.9893 10.0181 10.0355 10.0392 10.1349 10.1491 10.2599 10.2672 10.3124 10.3312 10.7547 10.7737 10.8155 10.8179 11.1937 11.1990 11.2444 11.2895 11.4696 11.4817 11.5313 11.5780 11.7419 11.7573 11.7960 11.8304 11.8553 11.8588 12.0105 12.0254 12.0532 12.0592 12.2364 12.2705 13.3362 13.3446 13.8139 13.8149 14.8159 14.8287 14.8708 14.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3024 PWs) bands (ev): 6.6528 6.6658 7.5836 7.6000 7.7637 7.7646 8.7040 8.7059 8.9321 8.9396 9.0954 9.0982 9.4899 9.5368 9.5436 9.5686 9.6220 9.6313 9.6379 9.6466 9.8403 9.8679 9.9096 9.9209 10.0346 10.0444 10.2119 10.2187 10.3637 10.3896 10.6507 10.6546 10.7734 10.7760 10.9312 10.9475 11.0441 11.0693 11.1094 11.1400 11.6257 11.6489 11.6491 11.6678 11.7618 11.8177 11.8458 11.8554 11.8798 11.9124 11.9909 12.0181 12.0460 12.0664 12.1251 12.1501 13.2623 13.2665 13.5974 13.6038 14.7247 14.7263 14.9875 15.0095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3025 PWs) bands (ev): 5.7884 5.7919 7.4967 7.5043 8.3264 8.3321 8.6221 8.6240 8.6528 8.6543 8.9352 8.9385 9.5450 9.5572 9.7052 9.7282 9.7748 9.7861 9.7999 9.8008 9.8988 9.9213 9.9741 9.9810 10.0355 10.0386 10.1291 10.1585 10.4544 10.4593 10.5712 10.5894 11.0391 11.0427 11.1784 11.1941 11.2056 11.2442 11.3459 11.3942 11.5252 11.5750 11.5866 11.6196 11.6980 11.7305 11.7822 11.7877 11.8636 11.8861 11.9125 11.9670 12.3307 12.3374 12.4529 12.4575 13.1834 13.1857 13.8334 13.8463 14.5611 14.5616 14.7729 14.7952 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 0.2107 0.1401 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 0.2041 ( 3040 PWs) bands (ev): 6.1352 6.1352 6.8651 6.8651 8.4725 8.4725 8.5974 8.5974 8.6185 8.6185 8.9974 8.9974 9.6373 9.6373 9.6811 9.6811 9.8434 9.8434 9.8750 9.8750 9.8999 9.8999 9.9214 9.9214 10.0006 10.0006 10.0042 10.0042 10.3424 10.3424 10.4306 10.4306 11.2606 11.2606 11.3155 11.3155 11.4356 11.4356 11.4714 11.4714 11.4976 11.4976 11.5801 11.5801 11.6389 11.6389 11.7293 11.7293 11.7395 11.7395 11.7791 11.7791 12.5899 12.5899 13.2313 13.2313 13.2553 13.2553 13.3537 13.3537 14.6813 14.6813 14.7005 14.7005 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 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 0.4082 ( 3033 PWs) bands (ev): 6.1415 6.1468 7.2131 7.2216 8.3533 8.3632 8.5878 8.5941 8.7572 8.7580 9.0253 9.0311 9.5484 9.5490 9.6224 9.6308 9.7044 9.7054 9.8619 9.8721 9.9129 9.9193 9.9578 9.9662 10.0561 10.0597 10.0753 10.1010 10.3309 10.3530 10.4130 10.4284 11.0611 11.0758 11.1457 11.1571 11.2459 11.2603 11.3708 11.4241 11.5261 11.5271 11.5743 11.6241 11.6924 11.7096 11.7985 11.8069 11.8553 11.8563 11.9325 11.9373 12.3169 12.3282 12.4444 12.4473 13.4498 13.4537 13.4728 13.4735 14.7593 14.7705 14.7959 14.8110 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 0.4239 0.2430 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3044 PWs) bands (ev): 6.4213 6.4253 7.5876 7.5928 8.0660 8.0753 8.8051 8.8122 9.1230 9.1321 9.1669 9.1721 9.3689 9.3892 9.4925 9.5053 9.6159 9.6244 9.7909 9.7923 9.8864 9.9047 9.9893 10.0180 10.0355 10.0392 10.1349 10.1491 10.2599 10.2672 10.3124 10.3312 10.7547 10.7737 10.8155 10.8179 11.1937 11.1990 11.2444 11.2895 11.4696 11.4817 11.5313 11.5780 11.7419 11.7573 11.7960 11.8304 11.8553 11.8588 12.0105 12.0254 12.0532 12.0592 12.2364 12.2705 13.3362 13.3446 13.8139 13.8149 14.8159 14.8287 14.8708 14.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3026 PWs) bands (ev): 6.8995 6.8995 7.1516 7.1516 8.2067 8.2067 9.0438 9.0438 9.1874 9.1874 9.2989 9.2989 9.3706 9.3706 9.3908 9.3908 9.7154 9.7154 9.7417 9.7417 9.8790 9.8790 9.9534 9.9534 10.0321 10.0321 10.1157 10.1157 10.2516 10.2516 10.2601 10.2601 10.5129 10.5129 10.5145 10.5145 11.3313 11.3313 11.3736 11.3736 11.3927 11.3927 11.4784 11.4784 11.5048 11.5048 11.8377 11.8377 11.8906 11.8906 11.9537 11.9537 12.0582 12.0582 12.2700 12.2700 13.9744 13.9744 14.0204 14.0204 14.3783 14.3783 14.6802 14.6802 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 0.9584 0.9584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3023 PWs) bands (ev): 5.0976 5.0984 7.8379 7.8431 8.2272 8.2315 8.6618 8.6667 8.6897 8.6904 8.9421 8.9498 9.5143 9.5300 9.5589 9.5678 9.6302 9.6308 9.7748 9.7776 10.0830 10.0939 10.2107 10.2241 10.2878 10.3257 10.3907 10.3998 10.5698 10.5759 10.7029 10.7209 11.0245 11.0501 11.0953 11.1293 11.2443 11.3012 11.3516 11.3611 11.5459 11.5642 11.5714 11.6128 11.7380 11.7446 11.7796 11.7947 11.8782 11.8909 12.0330 12.0648 12.2952 12.3067 12.4632 12.4637 13.2921 13.2945 13.4498 13.4635 14.4244 14.4346 15.0182 15.0247 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 0.7838 0.6077 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 ( 3024 PWs) bands (ev): 4.8100 4.8108 7.8395 7.8438 8.3378 8.3427 8.4696 8.4753 8.6111 8.6112 8.9627 8.9687 9.4580 9.4664 9.5100 9.5173 9.6348 9.6435 9.6917 9.6978 10.1641 10.1833 10.3811 10.4045 10.4144 10.4712 10.6232 10.6291 10.6568 10.6797 10.7669 10.7806 11.0573 11.1071 11.2264 11.2291 11.2388 11.3402 11.3630 11.3809 11.4483 11.4860 11.4975 11.5355 11.7778 11.7972 11.8615 11.8922 11.9525 11.9741 11.9818 12.0185 12.4194 12.4339 12.5860 12.6318 12.8245 12.8511 13.6709 13.7051 14.3258 14.3264 14.8395 14.8758 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 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3037 PWs) bands (ev): 5.8855 5.8889 7.8365 7.8451 8.0261 8.0308 8.7339 8.7376 8.8292 8.8370 9.0046 9.0098 9.5416 9.5455 9.5942 9.6293 9.6828 9.6961 9.8031 9.8189 9.8599 9.8979 9.9507 9.9621 10.1034 10.1220 10.1722 10.2033 10.3816 10.4018 10.5347 10.5514 10.8724 10.8780 10.9913 11.0251 11.1681 11.2509 11.2679 11.3216 11.4629 11.4762 11.6179 11.6750 11.7310 11.7357 11.8038 11.8368 11.8916 11.9181 12.0015 12.0401 12.1600 12.1907 12.2845 12.3352 13.0830 13.0939 13.8116 13.8201 14.6750 14.6820 14.8327 14.8552 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 0.9999 0.8883 0.1605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3042 PWs) bands (ev): 6.6902 6.7037 7.3510 7.3653 8.0252 8.0283 8.6136 8.6209 8.9578 8.9684 9.1535 9.1575 9.4104 9.4164 9.5492 9.5705 9.6109 9.6220 9.6725 9.6786 9.7724 9.7928 9.9931 10.0294 10.1016 10.1329 10.1830 10.2030 10.3836 10.4197 10.4527 10.4882 10.7735 10.7858 10.8971 10.9427 11.0833 11.1202 11.1931 11.2137 11.5703 11.5989 11.6437 11.6469 11.7835 11.7951 11.8192 11.8534 11.8963 11.9361 12.0327 12.0372 12.0541 12.0815 12.2639 12.2851 12.8785 12.8916 13.8301 13.8533 14.7556 14.7691 14.9027 14.9128 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 0.9730 0.8836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3033 PWs) bands (ev): 6.1415 6.1468 7.2131 7.2216 8.3533 8.3632 8.5878 8.5941 8.7572 8.7580 9.0253 9.0311 9.5484 9.5490 9.6224 9.6308 9.7044 9.7054 9.8619 9.8721 9.9129 9.9193 9.9578 9.9662 10.0561 10.0597 10.0753 10.1010 10.3309 10.3530 10.4130 10.4284 11.0611 11.0758 11.1457 11.1571 11.2459 11.2603 11.3708 11.4241 11.5261 11.5271 11.5743 11.6241 11.6924 11.7096 11.7985 11.8069 11.8553 11.8563 11.9325 11.9373 12.3169 12.3282 12.4444 12.4473 13.4498 13.4537 13.4728 13.4735 14.7593 14.7705 14.7959 14.8110 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 0.4239 0.2429 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3025 PWs) bands (ev): 5.7884 5.7919 7.4967 7.5043 8.3264 8.3321 8.6221 8.6240 8.6528 8.6543 8.9352 8.9385 9.5450 9.5572 9.7052 9.7282 9.7748 9.7861 9.7999 9.8008 9.8988 9.9213 9.9741 9.9810 10.0355 10.0386 10.1291 10.1585 10.4544 10.4593 10.5712 10.5894 11.0391 11.0427 11.1784 11.1941 11.2056 11.2442 11.3459 11.3942 11.5252 11.5750 11.5866 11.6196 11.6980 11.7305 11.7822 11.7877 11.8636 11.8861 11.9125 11.9670 12.3307 12.3374 12.4529 12.4575 13.1833 13.1857 13.8334 13.8463 14.5611 14.5616 14.7729 14.7952 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 0.2107 0.1401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3037 PWs) bands (ev): 5.8855 5.8889 7.8365 7.8451 8.0261 8.0308 8.7339 8.7376 8.8292 8.8370 9.0046 9.0098 9.5416 9.5455 9.5942 9.6293 9.6828 9.6961 9.8031 9.8189 9.8599 9.8979 9.9507 9.9621 10.1034 10.1220 10.1722 10.2033 10.3816 10.4018 10.5347 10.5514 10.8724 10.8780 10.9913 11.0251 11.1681 11.2509 11.2679 11.3216 11.4629 11.4762 11.6179 11.6750 11.7310 11.7357 11.8038 11.8368 11.8916 11.9181 12.0015 12.0401 12.1600 12.1907 12.2845 12.3352 13.0830 13.0939 13.8116 13.8201 14.6750 14.6820 14.8327 14.8552 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 0.9999 0.8883 0.1605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3044 PWs) bands (ev): 6.4213 6.4253 7.5876 7.5928 8.0660 8.0753 8.8051 8.8122 9.1230 9.1321 9.1669 9.1721 9.3689 9.3892 9.4925 9.5053 9.6159 9.6244 9.7909 9.7923 9.8864 9.9047 9.9893 10.0180 10.0355 10.0392 10.1349 10.1491 10.2599 10.2672 10.3124 10.3312 10.7547 10.7737 10.8155 10.8179 11.1937 11.1990 11.2444 11.2895 11.4696 11.4817 11.5313 11.5780 11.7419 11.7573 11.7960 11.8304 11.8553 11.8588 12.0105 12.0254 12.0532 12.0592 12.2364 12.2705 13.3362 13.3446 13.8139 13.8149 14.8159 14.8287 14.8708 14.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3040 PWs) bands (ev): 7.0967 7.0985 7.2527 7.2716 7.9390 7.9571 8.7065 8.7112 9.1916 9.1971 9.2879 9.2986 9.3264 9.3527 9.4723 9.4782 9.5247 9.5340 9.5350 9.5521 9.7814 9.8083 9.9167 9.9266 10.2153 10.2280 10.2281 10.2564 10.3381 10.3703 10.4305 10.4539 10.6185 10.6233 10.6441 10.6742 11.0565 11.1040 11.1739 11.2190 11.5339 11.5367 11.6389 11.6631 11.6861 11.7078 11.8187 11.8730 11.9078 11.9190 11.9711 12.0181 12.1235 12.1247 12.2233 12.2677 12.8321 12.8572 14.0353 14.0375 14.7262 14.7594 14.9169 14.9356 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 0.9986 0.9647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3042 PWs) bands (ev): 6.6902 6.7037 7.3510 7.3653 8.0252 8.0283 8.6136 8.6209 8.9578 8.9684 9.1535 9.1575 9.4104 9.4164 9.5492 9.5705 9.6109 9.6220 9.6725 9.6786 9.7724 9.7928 9.9931 10.0294 10.1016 10.1329 10.1830 10.2030 10.3836 10.4197 10.4527 10.4882 10.7735 10.7858 10.8971 10.9427 11.0833 11.1202 11.1931 11.2137 11.5703 11.5989 11.6437 11.6469 11.7835 11.7951 11.8192 11.8534 11.8963 11.9361 12.0327 12.0372 12.0541 12.0815 12.2639 12.2851 12.8785 12.8916 13.8301 13.8533 14.7556 14.7691 14.9027 14.9128 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 0.9730 0.8836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3024 PWs) bands (ev): 6.6528 6.6658 7.5836 7.6000 7.7637 7.7646 8.7040 8.7059 8.9321 8.9396 9.0954 9.0982 9.4899 9.5368 9.5436 9.5686 9.6220 9.6313 9.6379 9.6466 9.8403 9.8679 9.9096 9.9209 10.0346 10.0444 10.2119 10.2187 10.3637 10.3896 10.6507 10.6546 10.7734 10.7760 10.9312 10.9475 11.0441 11.0693 11.1094 11.1400 11.6257 11.6489 11.6491 11.6678 11.7618 11.8177 11.8458 11.8554 11.8798 11.9124 11.9909 12.0181 12.0460 12.0664 12.1251 12.1501 13.2623 13.2665 13.5974 13.6038 14.7247 14.7263 14.9875 15.0095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3042 PWs) bands (ev): 6.6902 6.7037 7.3510 7.3653 8.0252 8.0283 8.6136 8.6209 8.9578 8.9684 9.1535 9.1575 9.4104 9.4164 9.5492 9.5705 9.6109 9.6220 9.6725 9.6786 9.7724 9.7928 9.9931 10.0294 10.1016 10.1329 10.1830 10.2030 10.3836 10.4197 10.4527 10.4882 10.7735 10.7858 10.8971 10.9427 11.0833 11.1202 11.1931 11.2137 11.5703 11.5989 11.6437 11.6469 11.7835 11.7951 11.8192 11.8534 11.8963 11.9361 12.0327 12.0372 12.0541 12.0815 12.2639 12.2851 12.8785 12.8916 13.8301 13.8533 14.7556 14.7691 14.9027 14.9128 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 0.9730 0.8836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3127 ev ! total energy = -512.74237168 Ry Harris-Foulkes estimate = -512.74237169 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.94292150 Ry hartree contribution = 131.27261092 Ry xc contribution = -215.27199425 Ry ewald contribution = -320.79950974 Ry smearing contrib. (-TS) = -0.00055711 Ry convergence has been achieved in 14 iterations Writing output data file ZrNi5.save init_run : 6.77s CPU 3.55s WALL ( 1 calls) electrons : 199.36s CPU 105.48s WALL ( 1 calls) Called by init_run: wfcinit : 6.10s CPU 3.19s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 168.72s CPU 89.33s WALL ( 14 calls) sum_band : 26.97s CPU 14.21s WALL ( 14 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.20s CPU 0.09s WALL ( 15 calls) newd : 3.61s CPU 1.89s WALL ( 15 calls) mix_rho : 0.07s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.14s WALL ( 928 calls) cegterg : 164.45s CPU 87.15s WALL ( 448 calls) Called by sum_band: sum_band:bec : 8.19s CPU 4.12s WALL ( 448 calls) addusdens : 0.40s CPU 0.26s WALL ( 14 calls) Called by *egterg: h_psi : 107.28s CPU 57.22s WALL ( 1886 calls) s_psi : 7.75s CPU 4.02s WALL ( 1886 calls) g_psi : 0.16s CPU 0.06s WALL ( 1406 calls) cdiaghg : 41.20s CPU 21.58s WALL ( 1854 calls) cegterg:over : 4.96s CPU 2.59s WALL ( 1406 calls) cegterg:upda : 3.06s CPU 1.64s WALL ( 1406 calls) cegterg:last : 1.89s CPU 1.06s WALL ( 569 calls) cdiaghg:chol : 2.32s CPU 1.21s WALL ( 1854 calls) cdiaghg:inve : 1.40s CPU 0.72s WALL ( 1854 calls) cdiaghg:para : 2.39s CPU 1.28s WALL ( 3708 calls) Called by h_psi: h_psi:vloc : 89.71s CPU 48.09s WALL ( 1886 calls) h_psi:vnl : 17.42s CPU 9.05s WALL ( 1886 calls) add_vuspsi : 11.16s CPU 5.71s WALL ( 1886 calls) General routines calbec : 8.20s CPU 4.34s WALL ( 2334 calls) fft : 0.29s CPU 0.15s WALL ( 449 calls) ffts : 0.06s CPU 0.03s WALL ( 116 calls) fftw : 99.73s CPU 53.43s WALL ( 408404 calls) interpolate : 0.11s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 46.86s CPU 24.85s WALL ( 408969 calls) PWSCF : 3m29.02s CPU 1m53.72s WALL This run was terminated on: 4:26:35 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=