Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:54:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 27 7 4626 1307 191 Max 63 28 8 4635 1334 198 Sum 4527 1965 545 333485 95077 14047 bravais-lattice index = 14 lattice parameter (alat) = 8.1050 a.u. unit-cell volume = 1552.1347 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.105035 celldm(2)= 1.588715 celldm(3)= 1.834927 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 1.588715 0.000000 ) a(3) = ( 0.000000 0.000000 1.834927 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.629439 -0.000000 ) b(3) = ( 0.000000 0.000000 0.544981 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Sb 5.00 121.76000 Sb( 1.00) Pd 18.00 106.42000 Pd( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7943577 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9174633 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 ) ( -0.7943577 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9174633 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7943577 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9174633 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7943577 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9174633 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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 [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1816603), wk = 0.0370370 k( 3) = ( 0.0000000 0.2098131 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2098131 0.1816603), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1816603), wk = 0.0740741 k( 7) = ( 0.1666667 0.2098131 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2098131 0.1816603), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1816603), wk = 0.0740741 k( 11) = ( 0.3333333 0.2098131 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2098131 0.1816603), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1816603), wk = 0.0370370 k( 15) = ( -0.5000000 0.2098131 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2098131 0.1816603), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 333485 G-vectors FFT dimensions: ( 64, 96, 120) Smooth grid: 95077 G-vectors FFT dimensions: ( 40, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 354, 130) NL pseudopotentials 0.91 Mb ( 177, 336) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4633) G-vector shells 0.02 Mb ( 2348) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.81 Mb ( 354, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.33 Mb ( 336, 2, 130) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 107.98747, renormalised to 108.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 20.3 secs total energy = -1156.51778236 Ry Harris-Foulkes estimate = -1157.67256863 Ry estimated scf accuracy < 1.37759408 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 5.6 total cpu time spent up to now is 43.3 secs total energy = -1153.16439791 Ry Harris-Foulkes estimate = -1160.06959596 Ry estimated scf accuracy < 33.74504055 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 4.1 total cpu time spent up to now is 64.3 secs total energy = -1157.42845445 Ry Harris-Foulkes estimate = -1157.50010198 Ry estimated scf accuracy < 0.42090724 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 1.3 total cpu time spent up to now is 74.7 secs total energy = -1157.39059255 Ry Harris-Foulkes estimate = -1157.44350791 Ry estimated scf accuracy < 0.20866741 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.1 total cpu time spent up to now is 87.1 secs total energy = -1157.41212889 Ry Harris-Foulkes estimate = -1157.41600667 Ry estimated scf accuracy < 0.01591190 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 6.9 total cpu time spent up to now is 107.2 secs total energy = -1157.41402473 Ry Harris-Foulkes estimate = -1157.41497686 Ry estimated scf accuracy < 0.00223997 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 4.1 total cpu time spent up to now is 123.6 secs total energy = -1157.41451884 Ry Harris-Foulkes estimate = -1157.41461203 Ry estimated scf accuracy < 0.00037783 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 2.1 total cpu time spent up to now is 135.4 secs total energy = -1157.41450952 Ry Harris-Foulkes estimate = -1157.41454972 Ry estimated scf accuracy < 0.00012004 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 3.8 total cpu time spent up to now is 149.6 secs total energy = -1157.41454043 Ry Harris-Foulkes estimate = -1157.41454108 Ry estimated scf accuracy < 0.00000853 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-09, avg # of iterations = 2.9 total cpu time spent up to now is 162.8 secs total energy = -1157.41454186 Ry Harris-Foulkes estimate = -1157.41454190 Ry estimated scf accuracy < 0.00000250 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.2 total cpu time spent up to now is 175.9 secs total energy = -1157.41454288 Ry Harris-Foulkes estimate = -1157.41454264 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-11, avg # of iterations = 4.1 total cpu time spent up to now is 194.5 secs total energy = -1157.41454359 Ry Harris-Foulkes estimate = -1157.41454379 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 210.5 secs total energy = -1157.41454418 Ry Harris-Foulkes estimate = -1157.41454430 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 3.9 total cpu time spent up to now is 228.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11881 PWs) bands (ev): -71.9729 -71.9729 -71.9728 -71.9728 -71.9705 -71.9705 -71.9705 -71.9705 -40.8185 -40.8185 -40.8183 -40.8183 -40.8103 -40.8103 -40.8095 -40.8095 -36.4051 -36.4051 -36.4045 -36.4045 -36.3987 -36.3987 -36.3972 -36.3972 -36.3135 -36.3135 -36.3132 -36.3132 -36.2950 -36.2950 -36.2941 -36.2941 1.1611 1.1611 2.4205 2.4205 2.5923 2.5923 2.6706 2.6706 6.8428 6.8428 6.8675 6.8675 7.5682 7.5682 7.6379 7.6379 7.6579 7.6579 7.7606 7.7606 7.8226 7.8226 7.9360 7.9360 8.1882 8.1882 8.5317 8.5317 8.8015 8.8015 8.8736 8.8736 8.8978 8.8978 9.0435 9.0435 9.2048 9.2048 9.4381 9.4381 9.4801 9.4801 9.5712 9.5712 9.6507 9.6507 9.8798 9.8798 9.9056 9.9056 10.1935 10.1935 10.2473 10.2473 10.4256 10.4256 11.0507 11.0507 11.0523 11.0523 11.2422 11.2422 11.4741 11.4741 11.4891 11.4891 12.1412 12.1412 12.1496 12.1496 12.3709 12.3709 13.0198 13.0198 13.4438 13.4438 13.4985 13.4985 13.5298 13.5298 13.5564 13.5564 14.0996 14.0996 14.2237 14.2237 14.6878 14.6878 14.6951 14.6951 14.9119 14.9119 15.0044 15.0044 15.1727 15.1727 15.2040 15.2040 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1817 ( 11860 PWs) bands (ev): -71.9728 -71.9728 -71.9728 -71.9728 -71.9705 -71.9705 -71.9705 -71.9705 -40.8185 -40.8185 -40.8184 -40.8184 -40.8101 -40.8101 -40.8097 -40.8097 -36.4050 -36.4050 -36.4047 -36.4047 -36.3983 -36.3983 -36.3976 -36.3976 -36.3135 -36.3135 -36.3133 -36.3133 -36.2948 -36.2948 -36.2943 -36.2943 1.3870 1.3870 1.9490 1.9490 2.7027 2.7027 2.7228 2.7228 7.0794 7.0794 7.2662 7.2662 7.4312 7.4312 7.4385 7.4385 7.5502 7.5502 7.7677 7.7677 7.7982 7.7982 7.9994 7.9994 8.0817 8.0817 8.5338 8.5338 8.8043 8.8043 8.8672 8.8672 8.9695 8.9695 8.9783 8.9783 9.1003 9.1003 9.2683 9.2683 9.6032 9.6032 9.7083 9.7083 9.8119 9.8119 9.8761 9.8761 10.0260 10.0260 10.1691 10.1691 10.1739 10.1739 10.6355 10.6355 10.6693 10.6693 11.1696 11.1696 11.2500 11.2500 11.3640 11.3640 11.6523 11.6523 11.7080 11.7080 11.9525 11.9525 12.3481 12.3481 12.5064 12.5064 13.0656 13.0656 13.4927 13.4927 13.8401 13.8401 14.0091 14.0091 14.1315 14.1315 14.4158 14.4158 14.4600 14.4600 14.6479 14.6479 14.7494 14.7494 15.1918 15.1918 15.4392 15.4392 15.5628 15.5628 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2098-0.0000 ( 11870 PWs) bands (ev): -71.9728 -71.9728 -71.9728 -71.9728 -71.9706 -71.9706 -71.9705 -71.9705 -40.8185 -40.8185 -40.8184 -40.8184 -40.8101 -40.8101 -40.8097 -40.8097 -36.4050 -36.4050 -36.4047 -36.4047 -36.3983 -36.3983 -36.3975 -36.3975 -36.3134 -36.3134 -36.3133 -36.3133 -36.2948 -36.2948 -36.2944 -36.2944 1.4622 1.4622 2.1808 2.1808 2.5025 2.5025 2.6083 2.6083 6.6933 6.6933 6.8428 6.8428 7.2427 7.2427 7.6448 7.6448 7.7434 7.7434 7.7741 7.7741 7.7869 7.7869 7.9852 7.9852 8.3984 8.3984 8.5110 8.5110 8.7462 8.7462 8.7525 8.7525 8.9356 8.9356 8.9960 8.9960 9.3763 9.3763 9.4395 9.4395 9.6070 9.6070 9.7067 9.7067 9.8246 9.8246 9.8265 9.8265 9.9988 9.9988 10.1157 10.1157 10.2255 10.2255 10.6970 10.6970 10.7729 10.7729 10.7993 10.7993 11.6092 11.6092 11.6715 11.6715 11.9181 11.9181 11.9840 11.9840 12.1323 12.1323 12.6775 12.6775 12.7177 12.7177 13.0890 13.0890 13.3370 13.3370 13.5518 13.5518 13.7911 13.7911 14.2714 14.2714 14.3585 14.3585 14.6827 14.6827 14.7279 14.7279 14.7789 14.7789 15.0786 15.0786 15.2512 15.2512 15.5206 15.5206 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0079 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 0.0000 0.0000 k = 0.0000 0.2098 0.1817 ( 11850 PWs) bands (ev): -71.9728 -71.9728 -71.9728 -71.9728 -71.9705 -71.9705 -71.9705 -71.9705 -40.8185 -40.8185 -40.8184 -40.8184 -40.8100 -40.8100 -40.8098 -40.8098 -36.4049 -36.4049 -36.4048 -36.4048 -36.3981 -36.3981 -36.3977 -36.3977 -36.3134 -36.3134 -36.3133 -36.3133 -36.2947 -36.2947 -36.2945 -36.2945 1.6602 1.6602 2.1117 2.1117 2.3498 2.3498 2.5500 2.5500 6.8802 6.8802 6.9383 6.9383 7.1181 7.1181 7.4124 7.4124 7.7669 7.7669 7.8190 7.8190 7.9173 7.9173 7.9733 7.9733 8.2381 8.2381 8.4466 8.4466 8.7785 8.7785 8.9018 8.9018 9.0631 9.0631 9.1462 9.1462 9.2654 9.2654 9.4465 9.4465 9.5814 9.5814 9.6923 9.6923 9.8279 9.8279 9.9429 9.9429 10.0427 10.0427 10.2441 10.2441 10.3937 10.3937 10.4578 10.4578 10.8613 10.8613 11.0016 11.0016 11.0242 11.0242 11.3239 11.3239 11.9617 11.9617 11.9977 11.9977 12.2988 12.2988 12.3621 12.3621 12.5677 12.5677 12.9797 12.9797 13.5548 13.5548 13.9003 13.9003 13.9428 13.9428 14.0423 14.0423 14.2904 14.2904 14.5779 14.5779 14.6922 14.6922 14.7483 14.7483 15.1061 15.1061 15.2113 15.2113 15.5583 15.5583 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 11858 PWs) bands (ev): -71.9727 -71.9727 -71.9726 -71.9726 -71.9707 -71.9707 -71.9707 -71.9707 -40.8180 -40.8180 -40.8178 -40.8178 -40.8109 -40.8109 -40.8102 -40.8102 -36.4049 -36.4049 -36.4044 -36.4044 -36.3994 -36.3994 -36.3980 -36.3980 -36.3123 -36.3123 -36.3119 -36.3119 -36.2963 -36.2963 -36.2955 -36.2955 1.3618 1.3618 2.5067 2.5067 2.6243 2.6243 2.6807 2.6807 6.8931 6.8931 7.0906 7.0906 7.5648 7.5648 7.5822 7.5822 7.7524 7.7524 7.8157 7.8157 7.9332 7.9332 8.1030 8.1030 8.3687 8.3687 8.4229 8.4229 8.4818 8.4818 8.8346 8.8346 8.8923 8.8923 8.9468 8.9468 9.1424 9.1424 9.3616 9.3616 9.4229 9.4229 9.6111 9.6111 9.7251 9.7251 9.8821 9.8821 9.9411 9.9411 9.9833 9.9833 10.2080 10.2080 10.4599 10.4599 10.5851 10.5851 10.6651 10.6651 11.1216 11.1216 11.2893 11.2893 11.6258 11.6258 11.8491 11.8491 12.0950 12.0950 12.1448 12.1448 12.8904 12.8904 13.1388 13.1388 13.5374 13.5374 13.6637 13.6637 14.0991 14.0991 14.1761 14.1761 14.2798 14.2798 14.3616 14.3616 14.6075 14.6075 14.8227 14.8227 15.1272 15.1272 15.1821 15.1821 15.4720 15.4720 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1817 ( 11878 PWs) bands (ev): -71.9727 -71.9727 -71.9727 -71.9727 -71.9707 -71.9707 -71.9707 -71.9707 -40.8180 -40.8180 -40.8179 -40.8179 -40.8107 -40.8107 -40.8104 -40.8104 -36.4048 -36.4048 -36.4046 -36.4046 -36.3990 -36.3990 -36.3983 -36.3983 -36.3122 -36.3122 -36.3120 -36.3120 -36.2961 -36.2961 -36.2957 -36.2957 1.5723 1.5723 2.0856 2.0856 2.7113 2.7113 2.7362 2.7362 7.1167 7.1167 7.3485 7.3485 7.4866 7.4866 7.5687 7.5687 7.6254 7.6254 7.6616 7.6616 7.9646 7.9646 8.1467 8.1467 8.1849 8.1849 8.3159 8.3159 8.6866 8.6866 8.7495 8.7495 8.9118 8.9118 8.9626 8.9626 9.1313 9.1313 9.2762 9.2762 9.5338 9.5338 9.6294 9.6294 9.7298 9.7298 9.8861 9.8861 10.0594 10.0594 10.0918 10.0918 10.2725 10.2725 10.4586 10.4586 10.5380 10.5380 10.6640 10.6640 10.9641 10.9641 11.2299 11.2299 11.5730 11.5730 11.7508 11.7508 11.9420 11.9420 12.1785 12.1785 12.6536 12.6536 12.8283 12.8283 13.8136 13.8136 13.8833 13.8833 14.1583 14.1583 14.2709 14.2709 14.2947 14.2947 14.4484 14.4484 14.5084 14.5084 14.6026 14.6026 15.1396 15.1396 15.2773 15.2773 15.7930 15.7930 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2098-0.0000 ( 11889 PWs) bands (ev): -71.9727 -71.9727 -71.9727 -71.9727 -71.9707 -71.9707 -71.9707 -71.9707 -40.8180 -40.8180 -40.8179 -40.8179 -40.8107 -40.8107 -40.8104 -40.8104 -36.4049 -36.4049 -36.4046 -36.4046 -36.3990 -36.3990 -36.3983 -36.3983 -36.3122 -36.3122 -36.3120 -36.3120 -36.2961 -36.2961 -36.2957 -36.2957 1.6371 1.6371 2.2728 2.2728 2.5704 2.5704 2.6453 2.6453 6.8953 6.8953 6.9811 6.9811 7.0972 7.0972 7.4871 7.4871 7.8320 7.8320 7.8781 7.8781 8.0037 8.0037 8.1459 8.1459 8.3766 8.3766 8.4177 8.4177 8.5642 8.5642 8.7811 8.7811 8.9460 8.9460 8.9924 8.9924 9.1726 9.1726 9.3013 9.3013 9.4618 9.4618 9.5423 9.5423 9.7766 9.7766 9.8587 9.8587 9.9626 9.9626 10.0598 10.0598 10.2788 10.2788 10.4113 10.4113 10.8453 10.8453 10.9441 10.9441 11.3683 11.3683 11.3988 11.3988 11.7617 11.7617 11.9549 11.9549 12.0045 12.0045 12.1897 12.1897 12.8379 12.8379 13.1543 13.1543 13.3160 13.3160 13.3894 13.3894 13.9287 13.9287 14.2209 14.2209 14.2922 14.2922 14.4547 14.4547 14.6938 14.6938 15.1114 15.1114 15.1456 15.1456 15.2488 15.2488 15.4959 15.4959 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0356 0.0356 0.0002 0.0002 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 = 0.1667 0.2098 0.1817 ( 11871 PWs) bands (ev): -71.9727 -71.9727 -71.9727 -71.9727 -71.9707 -71.9707 -71.9707 -71.9707 -40.8180 -40.8180 -40.8179 -40.8179 -40.8106 -40.8106 -40.8105 -40.8105 -36.4048 -36.4048 -36.4046 -36.4046 -36.3989 -36.3989 -36.3985 -36.3985 -36.3122 -36.3122 -36.3121 -36.3121 -36.2960 -36.2960 -36.2958 -36.2958 1.8191 1.8191 2.2228 2.2228 2.4267 2.4267 2.5978 2.5978 6.9882 6.9882 7.0270 7.0270 7.1478 7.1478 7.3400 7.3400 7.7809 7.7809 7.9133 7.9133 7.9958 7.9958 8.0500 8.0500 8.2918 8.2918 8.3434 8.3434 8.7329 8.7329 8.8300 8.8300 9.0287 9.0287 9.0777 9.0777 9.1517 9.1517 9.3398 9.3398 9.4827 9.4827 9.5955 9.5955 9.7231 9.7231 9.8910 9.8910 10.0474 10.0474 10.1599 10.1599 10.3662 10.3662 10.4786 10.4786 10.6120 10.6120 10.8673 10.8673 11.1050 11.1050 11.1524 11.1524 11.7768 11.7768 11.9318 11.9318 12.2371 12.2371 12.3855 12.3855 12.8892 12.8892 13.0203 13.0203 13.3872 13.3872 13.4888 13.4888 13.7761 13.7761 13.9707 13.9707 14.2067 14.2067 14.4022 14.4022 14.8373 14.8373 15.0443 15.0443 15.3267 15.3267 15.4154 15.4154 15.5673 15.5673 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 11866 PWs) bands (ev): -71.9722 -71.9722 -71.9722 -71.9722 -71.9711 -71.9711 -71.9710 -71.9710 -40.8167 -40.8167 -40.8165 -40.8165 -40.8126 -40.8126 -40.8121 -40.8121 -36.4041 -36.4041 -36.4040 -36.4040 -36.4010 -36.4010 -36.4000 -36.4000 -36.3089 -36.3089 -36.3085 -36.3085 -36.2997 -36.2997 -36.2990 -36.2990 1.8840 1.8840 2.6297 2.6297 2.6818 2.6818 2.7007 2.7007 6.9945 6.9945 7.2174 7.2174 7.4983 7.4983 7.5073 7.5073 7.7112 7.7112 8.1149 8.1149 8.1463 8.1463 8.2133 8.2133 8.3521 8.3521 8.5236 8.5236 8.5663 8.5663 8.7983 8.7983 8.8676 8.8676 8.9391 8.9391 9.1020 9.1020 9.3539 9.3539 9.4497 9.4497 9.5993 9.5993 9.6814 9.6814 9.7049 9.7049 9.8249 9.8249 9.9794 9.9794 10.0154 10.0154 10.0816 10.0816 10.1937 10.1937 10.5912 10.5912 10.6132 10.6132 10.7284 10.7284 11.3425 11.3425 11.5037 11.5037 11.8170 11.8170 11.9353 11.9353 12.9200 12.9200 13.4696 13.4696 13.5394 13.5394 13.6983 13.6983 13.9306 13.9306 13.9967 13.9967 14.1474 14.1474 14.2738 14.2738 14.5695 14.5695 14.7353 14.7353 15.1929 15.1929 15.2453 15.2453 15.4337 15.4337 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1817 ( 11884 PWs) bands (ev): -71.9722 -71.9722 -71.9722 -71.9722 -71.9711 -71.9711 -71.9711 -71.9711 -40.8166 -40.8166 -40.8165 -40.8165 -40.8124 -40.8124 -40.8122 -40.8122 -36.4041 -36.4041 -36.4040 -36.4040 -36.4008 -36.4008 -36.4003 -36.4003 -36.3088 -36.3088 -36.3086 -36.3086 -36.2995 -36.2995 -36.2992 -36.2992 2.0417 2.0417 2.3912 2.3912 2.7166 2.7166 2.7308 2.7308 6.8996 6.8996 7.0535 7.0535 7.6290 7.6290 7.6578 7.6578 7.8431 7.8431 7.9473 7.9473 8.0444 8.0444 8.1508 8.1508 8.3936 8.3936 8.4376 8.4376 8.6256 8.6256 8.6871 8.6871 8.9028 8.9028 8.9865 8.9865 9.2289 9.2289 9.2956 9.2956 9.4416 9.4416 9.5799 9.5799 9.7283 9.7283 9.8042 9.8042 9.9106 9.9106 10.0029 10.0029 10.0587 10.0587 10.2117 10.2117 10.3974 10.3974 10.4773 10.4773 10.5737 10.5737 10.9618 10.9618 11.2692 11.2692 11.3250 11.3250 11.8205 11.8205 11.8403 11.8403 12.4929 12.4929 12.8166 12.8166 13.8433 13.8433 13.9225 13.9225 14.1306 14.1306 14.1697 14.1697 14.2522 14.2522 14.3033 14.3033 14.4685 14.4685 14.5906 14.5906 15.0774 15.0774 15.2695 15.2695 15.6328 15.6328 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2098-0.0000 ( 11874 PWs) bands (ev): -71.9722 -71.9722 -71.9722 -71.9722 -71.9711 -71.9711 -71.9711 -71.9711 -40.8166 -40.8166 -40.8165 -40.8165 -40.8124 -40.8124 -40.8122 -40.8122 -36.4041 -36.4041 -36.4040 -36.4040 -36.4008 -36.4008 -36.4002 -36.4002 -36.3088 -36.3088 -36.3086 -36.3086 -36.2995 -36.2995 -36.2992 -36.2992 2.0798 2.0798 2.4833 2.4833 2.6662 2.6662 2.7009 2.7009 6.9744 6.9744 6.9835 6.9835 7.1503 7.1503 7.4145 7.4145 7.9207 7.9207 8.1689 8.1689 8.2147 8.2147 8.2789 8.2789 8.3376 8.3376 8.3744 8.3744 8.6203 8.6203 8.6685 8.6685 8.9262 8.9262 9.0104 9.0104 9.1008 9.1008 9.2461 9.2461 9.4037 9.4037 9.4458 9.4458 9.6303 9.6303 9.7694 9.7694 9.8594 9.8594 10.0277 10.0277 10.0810 10.0810 10.2133 10.2133 10.4585 10.4585 10.7828 10.7828 10.8590 10.8590 11.0291 11.0291 11.2826 11.2826 11.6440 11.6440 11.7048 11.7048 11.7923 11.7923 12.9242 12.9242 13.0041 13.0041 13.2959 13.2959 13.5619 13.5619 14.0741 14.0741 14.1305 14.1305 14.2228 14.2228 14.5065 14.5065 14.7249 14.7249 15.1498 15.1498 15.1546 15.1546 15.5294 15.5294 15.5760 15.5760 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1394 0.1394 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 0.0000 0.0000 k = 0.3333 0.2098 0.1817 ( 11888 PWs) bands (ev): -71.9722 -71.9722 -71.9722 -71.9722 -71.9711 -71.9711 -71.9711 -71.9711 -40.8166 -40.8166 -40.8166 -40.8166 -40.8124 -40.8124 -40.8123 -40.8123 -36.4041 -36.4041 -36.4040 -36.4040 -36.4007 -36.4007 -36.4004 -36.4004 -36.3087 -36.3087 -36.3086 -36.3086 -36.2994 -36.2994 -36.2993 -36.2993 2.2090 2.2090 2.4660 2.4660 2.5821 2.5821 2.6725 2.6725 6.9089 6.9089 6.9947 6.9947 7.0795 7.0795 7.3524 7.3524 7.9504 7.9504 8.0549 8.0549 8.1396 8.1396 8.2444 8.2444 8.3953 8.3953 8.4539 8.4539 8.6058 8.6058 8.6946 8.6946 8.9611 8.9611 9.0315 9.0315 9.1488 9.1488 9.2504 9.2504 9.4033 9.4033 9.4775 9.4775 9.6449 9.6449 9.7806 9.7806 9.8981 9.8981 10.0127 10.0127 10.1156 10.1156 10.2148 10.2148 10.5304 10.5304 10.7736 10.7736 10.9302 10.9302 10.9968 10.9968 11.3908 11.3908 11.6960 11.6960 11.8840 11.8840 11.9351 11.9351 12.6712 12.6712 12.9936 12.9936 13.2693 13.2693 13.5311 13.5311 13.8955 13.8955 14.0510 14.0510 14.3107 14.3107 14.5363 14.5363 14.7868 14.7868 15.0480 15.0480 15.2271 15.2271 15.4085 15.4085 15.6210 15.6210 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5348 0.5348 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 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11880 PWs) bands (ev): -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -40.8147 -40.8147 -40.8147 -40.8147 -40.8144 -40.8144 -40.8144 -40.8144 -36.4028 -36.4028 -36.4028 -36.4028 -36.4024 -36.4024 -36.4024 -36.4024 -36.3043 -36.3043 -36.3043 -36.3043 -36.3038 -36.3038 -36.3038 -36.3038 2.4406 2.4406 2.4406 2.4406 2.7086 2.7086 2.7086 2.7086 7.0223 7.0223 7.0223 7.0223 7.2545 7.2545 7.2545 7.2545 8.2076 8.2076 8.2076 8.2076 8.3573 8.3573 8.3573 8.3573 8.4285 8.4285 8.4285 8.4285 8.7849 8.7849 8.7849 8.7849 9.0786 9.0786 9.0786 9.0786 9.1876 9.1876 9.1876 9.1876 9.4869 9.4869 9.4869 9.4869 9.6444 9.6444 9.6444 9.6444 9.7009 9.7009 9.7009 9.7009 10.1017 10.1017 10.1017 10.1017 10.1924 10.1924 10.1924 10.1924 10.6587 10.6587 10.6587 10.6587 10.8068 10.8068 10.8068 10.8068 11.9305 11.9305 11.9305 11.9305 13.3617 13.3617 13.3617 13.3617 13.4810 13.4810 13.4810 13.4810 14.0475 14.0475 14.0475 14.0475 14.0636 14.0636 14.0636 14.0636 14.4583 14.4583 14.4583 14.4583 15.0578 15.0578 15.0578 15.0578 15.8735 15.8735 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0013 0.0013 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1817 ( 11896 PWs) bands (ev): -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -40.8147 -40.8147 -40.8147 -40.8147 -40.8144 -40.8144 -40.8144 -40.8144 -36.4027 -36.4027 -36.4027 -36.4027 -36.4025 -36.4025 -36.4024 -36.4024 -36.3043 -36.3043 -36.3042 -36.3042 -36.3038 -36.3038 -36.3038 -36.3038 2.4886 2.4886 2.4900 2.4900 2.6754 2.6754 2.6778 2.6778 6.6729 6.6729 6.6793 6.6793 7.5887 7.5887 7.6271 7.6271 8.1257 8.1257 8.1684 8.1684 8.2411 8.2411 8.2444 8.2444 8.3806 8.3806 8.4405 8.4405 8.6781 8.6781 8.7237 8.7237 9.0518 9.0518 9.0526 9.0526 9.3597 9.3597 9.3965 9.3965 9.4837 9.4837 9.5337 9.5337 9.7232 9.7232 9.7325 9.7325 9.8566 9.8566 9.8773 9.8773 10.0830 10.0830 10.1358 10.1358 10.2484 10.2484 10.2884 10.2884 10.5932 10.5932 10.6167 10.6167 10.9272 10.9272 10.9612 10.9612 11.7366 11.7366 11.7387 11.7387 12.6035 12.6035 12.6159 12.6159 13.8177 13.8177 13.8322 13.8322 14.1787 14.1787 14.1898 14.1898 14.2288 14.2288 14.2792 14.2792 14.4172 14.4172 14.4293 14.4293 15.0579 15.0579 15.0648 15.0648 15.8919 15.8919 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2098 0.0000 ( 11876 PWs) bands (ev): -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -40.8146 -40.8146 -40.8146 -40.8146 -40.8145 -40.8145 -40.8145 -40.8145 -36.4027 -36.4027 -36.4027 -36.4027 -36.4025 -36.4025 -36.4025 -36.4025 -36.3042 -36.3042 -36.3042 -36.3042 -36.3039 -36.3039 -36.3039 -36.3039 2.5245 2.5245 2.5245 2.5245 2.6605 2.6605 2.6605 2.6605 6.9675 6.9675 6.9675 6.9675 7.0607 7.0607 7.0607 7.0607 8.3101 8.3101 8.3101 8.3101 8.3781 8.3781 8.3781 8.3781 8.4784 8.4784 8.4784 8.4784 8.5944 8.5944 8.5944 8.5944 9.1348 9.1348 9.1348 9.1348 9.2170 9.2170 9.2170 9.2170 9.4128 9.4128 9.4128 9.4128 9.5791 9.5791 9.5791 9.5791 9.8323 9.8323 9.8323 9.8323 10.0101 10.0101 10.0101 10.0101 10.3537 10.3537 10.3537 10.3537 10.5380 10.5380 10.5380 10.5380 11.2495 11.2495 11.2495 11.2495 11.6888 11.6888 11.6888 11.6888 13.1541 13.1541 13.1541 13.1541 13.3700 13.3700 13.3700 13.3700 14.2072 14.2072 14.2072 14.2072 14.4294 14.4294 14.4294 14.4294 14.8093 14.8093 14.8093 14.8093 15.1227 15.1227 15.1227 15.1227 15.8814 15.8814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0007 0.0007 0.0007 0.0007 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 =-0.5000 0.2098 0.1817 ( 11898 PWs) bands (ev): -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -71.9716 -40.8146 -40.8146 -40.8146 -40.8146 -40.8145 -40.8145 -40.8145 -40.8145 -36.4027 -36.4027 -36.4026 -36.4026 -36.4025 -36.4025 -36.4025 -36.4025 -36.3041 -36.3041 -36.3041 -36.3041 -36.3039 -36.3039 -36.3039 -36.3039 2.5542 2.5542 2.5547 2.5547 2.6496 2.6496 2.6509 2.6509 6.7582 6.7582 6.7633 6.7633 7.1774 7.1774 7.1946 7.1946 8.1671 8.1671 8.1934 8.1934 8.2450 8.2450 8.2691 8.2691 8.4872 8.4872 8.4970 8.4970 8.6679 8.6679 8.6841 8.6841 9.0796 9.0796 9.1049 9.1049 9.2523 9.2523 9.2835 9.2835 9.4689 9.4689 9.4706 9.4706 9.5796 9.5796 9.6291 9.6291 9.8297 9.8297 9.8384 9.8384 10.0044 10.0044 10.0087 10.0087 10.5449 10.5449 10.5579 10.5579 10.6813 10.6813 10.6834 10.6834 11.4133 11.4133 11.4341 11.4341 11.6847 11.6847 11.6855 11.6855 12.7866 12.7866 12.7963 12.7963 13.4519 13.4519 13.4562 13.4562 14.2456 14.2456 14.2497 14.2497 14.3449 14.3449 14.3449 14.3449 14.8583 14.8583 14.8623 14.8623 15.1026 15.1026 15.1089 15.1089 15.9374 15.9374 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2712 ev ! total energy = -1157.41454439 Ry Harris-Foulkes estimate = -1157.41454439 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -673.41313182 Ry hartree contribution = 391.36343446 Ry xc contribution = -199.53574489 Ry ewald contribution = -675.82880849 Ry smearing contrib. (-TS) = -0.00029365 Ry convergence has been achieved in 14 iterations Writing output data file ZrSbPd.save init_run : 5.34s CPU 5.52s WALL ( 1 calls) electrons : 216.75s CPU 221.01s WALL ( 1 calls) Called by init_run: wfcinit : 4.73s CPU 4.78s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 189.33s CPU 190.91s WALL ( 14 calls) sum_band : 24.58s CPU 25.97s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.20s CPU 0.20s WALL ( 15 calls) newd : 2.46s CPU 3.79s WALL ( 15 calls) mix_rho : 0.16s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.23s WALL ( 464 calls) cegterg : 184.40s CPU 185.87s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.17s WALL ( 224 calls) addusdens : 1.45s CPU 2.62s WALL ( 14 calls) Called by *egterg: h_psi : 113.57s CPU 114.86s WALL ( 1037 calls) s_psi : 8.20s CPU 8.23s WALL ( 1037 calls) g_psi : 0.09s CPU 0.12s WALL ( 797 calls) cdiaghg : 49.61s CPU 49.78s WALL ( 1021 calls) cegterg:over : 7.24s CPU 7.28s WALL ( 797 calls) cegterg:upda : 4.58s CPU 4.48s WALL ( 797 calls) cegterg:last : 1.54s CPU 1.58s WALL ( 224 calls) cdiaghg:chol : 1.92s CPU 1.86s WALL ( 1021 calls) cdiaghg:inve : 1.34s CPU 1.40s WALL ( 1021 calls) cdiaghg:para : 3.37s CPU 3.35s WALL ( 2042 calls) Called by h_psi: h_psi:vloc : 98.55s CPU 99.78s WALL ( 1037 calls) h_psi:vnl : 14.86s CPU 14.91s WALL ( 1037 calls) add_vuspsi : 7.20s CPU 7.19s WALL ( 1037 calls) General routines calbec : 10.07s CPU 10.13s WALL ( 1261 calls) fft : 0.61s CPU 0.63s WALL ( 449 calls) ffts : 0.12s CPU 0.11s WALL ( 116 calls) fftw : 111.56s CPU 113.15s WALL ( 396252 calls) interpolate : 0.26s CPU 0.27s WALL ( 116 calls) Parallel routines fft_scatter : 80.25s CPU 82.20s WALL ( 396817 calls) PWSCF : 3m51.02s CPU 3m57.67s WALL This run was terminated on: 8:58:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=