Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 4 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 26 7 7800 2196 311 Max 63 27 8 7811 2237 326 Sum 4477 1933 517 562065 160041 22877 bravais-lattice index = 14 lattice parameter (alat) = 10.1512 a.u. unit-cell volume = 2614.6791 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 10.151230 celldm(2)= 1.000000 celldm(3)= 2.499553 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.499553 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.400071 ) PseudoPot. # 1 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 PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pd 18.00 106.42000 Pd( 1.00) Zn 12.00 65.40900 Zn( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2497766 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2497766 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2497766 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2497766 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2497766 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2497766 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2497766 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2497766 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1333572), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1333572), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1333572), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1333572), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1333572), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1333572), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 562065 G-vectors FFT dimensions: ( 75, 75, 192) Smooth grid: 160041 G-vectors FFT dimensions: ( 50, 50, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 562, 158) NL pseudopotentials 1.54 Mb ( 281, 360) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.06 Mb ( 7808) G-vector shells 0.03 Mb ( 3657) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.42 Mb ( 562, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.74 Mb ( 360, 2, 158) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.99201, renormalised to 132.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 86.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs total energy = -1075.67892265 Ry Harris-Foulkes estimate = -1079.47196517 Ry estimated scf accuracy < 5.33230518 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 2.4 total cpu time spent up to now is 35.5 secs total energy = -1076.65178590 Ry Harris-Foulkes estimate = -1077.93786750 Ry estimated scf accuracy < 2.18716257 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 4.0 total cpu time spent up to now is 48.8 secs total energy = -1077.13736989 Ry Harris-Foulkes estimate = -1077.52800536 Ry estimated scf accuracy < 0.94904353 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 2.8 total cpu time spent up to now is 58.9 secs total energy = -1077.31725161 Ry Harris-Foulkes estimate = -1077.34719959 Ry estimated scf accuracy < 0.06285050 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-05, avg # of iterations = 3.5 total cpu time spent up to now is 71.2 secs total energy = -1077.33256982 Ry Harris-Foulkes estimate = -1077.33845022 Ry estimated scf accuracy < 0.01370590 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.3 total cpu time spent up to now is 82.5 secs total energy = -1077.33494576 Ry Harris-Foulkes estimate = -1077.33513656 Ry estimated scf accuracy < 0.00034301 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 3.8 total cpu time spent up to now is 94.9 secs total energy = -1077.33505805 Ry Harris-Foulkes estimate = -1077.33511778 Ry estimated scf accuracy < 0.00011984 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 105.4 secs total energy = -1077.33508482 Ry Harris-Foulkes estimate = -1077.33508632 Ry estimated scf accuracy < 0.00000441 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 2.2 total cpu time spent up to now is 116.0 secs total energy = -1077.33508534 Ry Harris-Foulkes estimate = -1077.33508546 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 128.6 secs total energy = -1077.33508544 Ry Harris-Foulkes estimate = -1077.33508545 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 138.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20111 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.6178 -17.6178 -17.5733 -17.5733 -17.5708 -17.5708 -17.5255 -17.5255 -17.5022 -17.5022 -17.5021 -17.5021 -17.4695 -17.4695 -17.4693 -17.4693 -6.6167 -6.6167 -6.3302 -6.3302 -6.1534 -6.1534 -5.9028 -5.9028 -5.8517 -5.8517 -5.8191 -5.8191 -5.7734 -5.7734 -5.6603 -5.6603 -5.2122 -5.2122 -5.0846 -5.0846 -4.9432 -4.9432 -4.9005 -4.9005 -4.6595 -4.6595 -4.6583 -4.6583 -4.6429 -4.6429 -4.5986 -4.5986 -4.1156 -4.1156 -3.8915 -3.8915 -3.7530 -3.7530 -3.7338 -3.7338 -3.6873 -3.6873 -3.5835 -3.5835 -3.4560 -3.4560 -3.3046 -3.3046 -3.2960 -3.2960 -3.2223 -3.2223 -3.2060 -3.2060 -3.1536 -3.1536 -3.1435 -3.1435 -3.1220 -3.1220 -2.9486 -2.9486 -2.8254 -2.8254 -2.8163 -2.8163 -2.6255 -2.6255 -2.6067 -2.6067 -2.5733 -2.5733 -2.2829 -2.2829 -2.2545 -2.2545 -1.9360 -1.9360 -1.9245 -1.9245 -1.7976 -1.7976 -1.7959 -1.7959 -0.8265 -0.8265 -0.8072 -0.8072 -0.5025 -0.5025 -0.4942 -0.4942 -0.2573 -0.2573 -0.2522 -0.2522 0.3211 0.3211 0.3415 0.3415 5.0244 5.0244 5.0245 5.0245 5.2045 5.2045 5.2145 5.2145 6.8341 6.8341 6.8570 6.8570 6.8571 6.8571 7.0257 7.0257 7.1357 7.1357 7.1460 7.1460 7.2968 7.2968 7.5673 7.5673 7.7996 7.7996 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1334 ( 20046 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.6118 -17.6118 -17.5951 -17.5951 -17.5488 -17.5488 -17.5317 -17.5317 -17.5022 -17.5022 -17.5021 -17.5021 -17.4694 -17.4694 -17.4693 -17.4693 -6.5737 -6.5737 -6.4534 -6.4534 -5.9969 -5.9969 -5.8978 -5.8978 -5.8683 -5.8683 -5.8018 -5.8018 -5.7959 -5.7959 -5.7446 -5.7446 -5.1627 -5.1627 -5.1027 -5.1027 -4.9361 -4.9361 -4.9147 -4.9147 -4.6575 -4.6575 -4.6571 -4.6571 -4.6390 -4.6390 -4.6190 -4.6190 -4.0599 -4.0599 -3.9530 -3.9530 -3.7482 -3.7482 -3.7390 -3.7390 -3.5962 -3.5962 -3.5513 -3.5513 -3.4959 -3.4959 -3.3844 -3.3844 -3.2883 -3.2883 -3.2817 -3.2817 -3.1793 -3.1793 -3.1744 -3.1744 -3.1680 -3.1680 -3.1385 -3.1385 -2.8119 -2.8119 -2.8090 -2.8090 -2.8046 -2.8046 -2.6673 -2.6673 -2.6106 -2.6106 -2.5937 -2.5937 -2.2560 -2.2560 -2.2423 -2.2423 -1.9426 -1.9426 -1.9362 -1.9362 -1.8091 -1.8091 -1.8082 -1.8082 -0.8191 -0.8191 -0.8095 -0.8095 -0.4994 -0.4994 -0.4953 -0.4953 -0.2548 -0.2548 -0.2523 -0.2523 0.3261 0.3261 0.3364 0.3364 4.9952 4.9952 4.9957 4.9957 5.2478 5.2478 5.2523 5.2523 6.7596 6.7596 6.7622 6.7622 6.8884 6.8884 7.0165 7.0165 7.0561 7.0561 7.1164 7.1164 7.4085 7.4085 7.5239 7.5239 7.7524 7.7525 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 20029 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.6075 -17.6075 -17.5664 -17.5664 -17.5628 -17.5628 -17.5206 -17.5206 -17.5121 -17.5121 -17.5086 -17.5086 -17.4771 -17.4771 -17.4739 -17.4739 -6.5593 -6.5593 -6.3666 -6.3666 -6.1553 -6.1553 -5.8979 -5.8979 -5.8800 -5.8800 -5.8309 -5.8309 -5.7530 -5.7530 -5.6939 -5.6939 -5.1769 -5.1769 -5.0999 -5.0999 -4.9311 -4.9311 -4.9001 -4.9001 -4.6623 -4.6623 -4.6468 -4.6468 -4.6233 -4.6233 -4.5749 -4.5749 -4.0643 -4.0643 -3.8419 -3.8419 -3.8151 -3.8151 -3.7516 -3.7516 -3.6221 -3.6221 -3.4910 -3.4910 -3.4683 -3.4683 -3.3923 -3.3923 -3.3343 -3.3343 -3.2790 -3.2790 -3.2387 -3.2387 -3.2280 -3.2280 -3.1545 -3.1545 -3.1319 -3.1319 -3.1207 -3.1207 -2.8859 -2.8859 -2.7911 -2.7911 -2.5879 -2.5879 -2.5465 -2.5465 -2.5038 -2.5038 -2.4758 -2.4758 -2.4284 -2.4284 -1.9233 -1.9233 -1.8452 -1.8452 -1.6508 -1.6508 -1.6396 -1.6396 -0.7967 -0.7967 -0.7729 -0.7729 -0.4959 -0.4959 -0.4855 -0.4855 -0.2476 -0.2476 -0.2439 -0.2439 0.3587 0.3587 0.3745 0.3745 5.1177 5.1177 5.1249 5.1249 5.1394 5.1394 5.1625 5.1625 6.8554 6.8554 6.8691 6.8691 6.8876 6.8876 7.0696 7.0696 7.2383 7.2383 7.2766 7.2766 7.3457 7.3457 7.4301 7.4301 7.4673 7.4673 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2000 0.1334 ( 20042 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.6018 -17.6018 -17.5862 -17.5862 -17.5428 -17.5428 -17.5267 -17.5267 -17.5112 -17.5112 -17.5095 -17.5095 -17.4762 -17.4762 -17.4746 -17.4746 -6.5267 -6.5267 -6.4398 -6.4398 -6.0680 -6.0680 -5.9529 -5.9529 -5.8622 -5.8622 -5.8326 -5.8326 -5.7478 -5.7478 -5.7136 -5.7136 -5.1633 -5.1633 -5.1031 -5.1031 -4.9314 -4.9314 -4.9039 -4.9039 -4.6520 -4.6520 -4.6394 -4.6394 -4.6274 -4.6274 -4.5981 -4.5981 -4.0179 -4.0179 -3.9228 -3.9228 -3.7394 -3.7394 -3.7241 -3.7241 -3.5945 -3.5945 -3.5569 -3.5569 -3.5348 -3.5348 -3.4415 -3.4415 -3.2992 -3.2992 -3.2906 -3.2906 -3.2289 -3.2289 -3.2037 -3.2037 -3.1642 -3.1642 -3.1386 -3.1386 -3.0073 -3.0073 -2.9084 -2.9084 -2.7807 -2.7807 -2.6900 -2.6900 -2.5112 -2.5112 -2.4944 -2.4944 -2.4661 -2.4661 -2.4282 -2.4282 -1.9043 -1.9043 -1.8643 -1.8643 -1.6517 -1.6517 -1.6407 -1.6407 -0.7895 -0.7895 -0.7774 -0.7774 -0.4956 -0.4956 -0.4861 -0.4861 -0.2479 -0.2479 -0.2433 -0.2433 0.3622 0.3622 0.3709 0.3709 5.0733 5.0733 5.0816 5.0816 5.1973 5.1973 5.2063 5.2063 6.7914 6.7914 6.8026 6.8026 6.9203 6.9203 7.0774 7.0774 7.1087 7.1087 7.1844 7.1844 7.5325 7.5325 7.5474 7.5475 7.5583 7.5583 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 20003 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.5827 -17.5827 -17.5488 -17.5488 -17.5451 -17.5451 -17.5364 -17.5364 -17.5256 -17.5256 -17.5093 -17.5093 -17.4942 -17.4942 -17.4846 -17.4846 -6.4159 -6.4159 -6.4116 -6.4116 -6.1606 -6.1606 -6.1002 -6.1002 -5.8454 -5.8454 -5.7886 -5.7886 -5.7564 -5.7564 -5.6857 -5.6857 -5.1651 -5.1651 -5.1102 -5.1102 -4.9183 -4.9183 -4.8783 -4.8783 -4.6508 -4.6508 -4.6200 -4.6200 -4.6048 -4.6048 -4.5318 -4.5318 -3.9444 -3.9444 -3.9120 -3.9120 -3.7052 -3.7052 -3.6511 -3.6511 -3.6232 -3.6232 -3.5632 -3.5632 -3.5229 -3.5229 -3.4678 -3.4678 -3.4401 -3.4401 -3.4035 -3.4035 -3.2874 -3.2874 -3.2471 -3.2471 -3.2293 -3.2293 -3.1476 -3.1476 -3.1237 -3.1237 -3.0710 -3.0710 -2.7475 -2.7475 -2.6680 -2.6680 -2.6188 -2.6188 -2.5414 -2.5414 -2.4071 -2.4071 -2.3688 -2.3688 -2.1540 -2.1540 -1.8250 -1.8250 -1.4063 -1.4063 -1.3843 -1.3843 -0.7534 -0.7534 -0.7307 -0.7307 -0.4899 -0.4899 -0.4724 -0.4724 -0.2325 -0.2325 -0.2300 -0.2300 0.4184 0.4184 0.4309 0.4309 4.9814 4.9814 5.0879 5.0879 5.2828 5.2828 5.3580 5.3580 6.8440 6.8440 6.8935 6.8935 6.9306 6.9306 7.0187 7.0187 7.0554 7.0554 7.1877 7.1877 7.3856 7.3856 7.5641 7.5641 7.8345 7.8346 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4000 0.1334 ( 19993 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.5780 -17.5780 -17.5649 -17.5649 -17.5345 -17.5345 -17.5321 -17.5321 -17.5252 -17.5252 -17.5141 -17.5141 -17.4913 -17.4913 -17.4866 -17.4866 -6.4157 -6.4157 -6.4118 -6.4118 -6.1486 -6.1486 -6.1190 -6.1190 -5.8264 -5.8264 -5.7862 -5.7862 -5.7512 -5.7512 -5.7068 -5.7068 -5.1547 -5.1547 -5.1159 -5.1159 -4.9155 -4.9155 -4.8911 -4.8911 -4.6350 -4.6350 -4.6137 -4.6137 -4.6020 -4.6020 -4.5587 -4.5587 -3.9173 -3.9173 -3.8893 -3.8893 -3.7243 -3.7243 -3.6914 -3.6914 -3.6519 -3.6519 -3.6366 -3.6366 -3.5076 -3.5076 -3.4526 -3.4526 -3.3648 -3.3648 -3.3571 -3.3571 -3.2448 -3.2448 -3.2412 -3.2412 -3.1989 -3.1989 -3.1425 -3.1425 -3.1316 -3.1316 -3.0961 -3.0961 -2.7790 -2.7790 -2.7236 -2.7236 -2.6931 -2.6931 -2.6479 -2.6479 -2.3172 -2.3172 -2.3049 -2.3049 -2.0425 -2.0425 -1.8886 -1.8886 -1.4116 -1.4116 -1.3994 -1.3994 -0.7473 -0.7473 -0.7358 -0.7358 -0.4849 -0.4849 -0.4752 -0.4752 -0.2326 -0.2326 -0.2295 -0.2295 0.4213 0.4213 0.4278 0.4278 5.0067 5.0067 5.0599 5.0599 5.3030 5.3030 5.3406 5.3406 6.8288 6.8288 6.8468 6.8468 6.9591 6.9591 7.0294 7.0294 7.1028 7.1028 7.1588 7.1588 7.4036 7.4036 7.4594 7.4594 7.8628 7.8628 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 20031 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.5992 -17.5992 -17.5607 -17.5607 -17.5558 -17.5558 -17.5205 -17.5205 -17.5167 -17.5167 -17.5134 -17.5134 -17.4810 -17.4810 -17.4800 -17.4800 -6.5434 -6.5434 -6.3785 -6.3785 -6.1602 -6.1602 -5.9104 -5.9104 -5.8688 -5.8688 -5.8030 -5.8030 -5.7702 -5.7702 -5.7189 -5.7189 -5.1473 -5.1473 -5.1041 -5.1041 -4.9355 -4.9355 -4.8994 -4.8994 -4.6592 -4.6592 -4.6235 -4.6235 -4.6136 -4.6136 -4.5631 -4.5631 -4.0426 -4.0426 -3.8794 -3.8794 -3.8459 -3.8459 -3.8024 -3.8024 -3.5421 -3.5421 -3.5089 -3.5089 -3.4994 -3.4994 -3.4502 -3.4502 -3.4079 -3.4079 -3.3899 -3.3899 -3.2723 -3.2723 -3.2112 -3.2112 -3.1616 -3.1616 -3.0569 -3.0569 -3.0021 -3.0021 -2.8863 -2.8863 -2.7847 -2.7847 -2.7363 -2.7363 -2.6085 -2.6085 -2.5767 -2.5767 -2.3405 -2.3405 -2.2239 -2.2239 -1.9665 -1.9665 -1.8975 -1.8975 -1.8115 -1.8115 -1.4267 -1.4267 -0.8105 -0.8105 -0.7408 -0.7408 -0.4864 -0.4864 -0.4801 -0.4801 -0.2400 -0.2400 -0.2353 -0.2353 0.3932 0.3932 0.4039 0.4039 5.0448 5.0448 5.0964 5.0964 5.1380 5.1380 5.3141 5.3141 6.8946 6.8946 6.9321 6.9321 6.9422 6.9422 7.0312 7.0312 7.1162 7.1162 7.2714 7.2714 7.3595 7.3595 7.4609 7.4609 7.5805 7.5805 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2000 0.1334 ( 20021 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.5941 -17.5941 -17.5782 -17.5782 -17.5379 -17.5379 -17.5234 -17.5234 -17.5192 -17.5192 -17.5134 -17.5134 -17.4810 -17.4810 -17.4800 -17.4800 -6.5458 -6.5458 -6.3762 -6.3762 -6.1391 -6.1391 -5.9564 -5.9564 -5.8721 -5.8721 -5.8062 -5.8062 -5.7682 -5.7682 -5.6865 -5.6865 -5.1606 -5.1606 -5.0904 -5.0904 -4.9407 -4.9407 -4.8951 -4.8951 -4.6423 -4.6423 -4.6227 -4.6227 -4.6156 -4.6156 -4.5850 -4.5850 -4.0025 -4.0025 -3.8765 -3.8765 -3.8416 -3.8416 -3.8253 -3.8253 -3.6513 -3.6513 -3.5340 -3.5340 -3.5010 -3.5010 -3.4075 -3.4075 -3.3939 -3.3939 -3.3370 -3.3370 -3.3158 -3.3158 -3.1519 -3.1519 -3.1265 -3.1265 -3.0613 -3.0613 -2.9977 -2.9977 -2.8927 -2.8927 -2.8200 -2.8200 -2.7193 -2.7193 -2.5963 -2.5963 -2.5817 -2.5817 -2.3496 -2.3496 -2.2629 -2.2629 -2.0042 -2.0042 -1.8642 -1.8642 -1.7889 -1.7889 -1.4214 -1.4214 -0.8094 -0.8094 -0.7416 -0.7416 -0.4895 -0.4895 -0.4793 -0.4793 -0.2417 -0.2417 -0.2347 -0.2347 0.3948 0.3948 0.4024 0.4024 5.0332 5.0332 5.1100 5.1100 5.1314 5.1314 5.3259 5.3259 6.8128 6.8128 6.8726 6.8726 6.9709 6.9709 7.1190 7.1190 7.1625 7.1625 7.1849 7.1849 7.2410 7.2410 7.6104 7.6104 7.7360 7.7361 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 19990 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.5796 -17.5796 -17.5467 -17.5467 -17.5405 -17.5405 -17.5388 -17.5388 -17.5270 -17.5270 -17.5078 -17.5078 -17.4952 -17.4952 -17.4887 -17.4887 -6.5147 -6.5147 -6.3967 -6.3967 -6.1570 -6.1570 -5.9680 -5.9680 -5.8694 -5.8694 -5.7939 -5.7939 -5.7458 -5.7458 -5.7196 -5.7196 -5.1401 -5.1401 -5.0904 -5.0904 -4.9306 -4.9306 -4.8989 -4.8989 -4.6395 -4.6395 -4.6019 -4.6019 -4.5956 -4.5956 -4.5330 -4.5330 -4.1121 -4.1121 -3.8847 -3.8847 -3.8298 -3.8298 -3.7857 -3.7857 -3.6567 -3.6567 -3.5978 -3.5978 -3.5895 -3.5895 -3.5207 -3.5207 -3.4571 -3.4571 -3.3682 -3.3682 -3.2343 -3.2343 -3.1742 -3.1742 -3.0962 -3.0962 -3.0610 -3.0610 -2.9849 -2.9849 -2.9477 -2.9477 -2.7660 -2.7660 -2.6835 -2.6835 -2.5733 -2.5733 -2.5348 -2.5348 -2.4342 -2.4342 -2.3329 -2.3329 -2.0588 -2.0588 -1.8844 -1.8844 -1.5830 -1.5830 -1.3878 -1.3878 -0.7807 -0.7807 -0.7383 -0.7383 -0.4783 -0.4783 -0.4680 -0.4680 -0.2280 -0.2280 -0.2242 -0.2242 0.4472 0.4472 0.4541 0.4541 4.9742 4.9742 5.0588 5.0588 5.2175 5.2175 5.3753 5.3753 6.9133 6.9133 6.9522 6.9522 6.9914 6.9914 7.0624 7.0624 7.1387 7.1387 7.3317 7.3317 7.3619 7.3619 7.6103 7.6103 7.7631 7.7631 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.4000 0.1334 ( 19997 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.5755 -17.5755 -17.5606 -17.5606 -17.5383 -17.5383 -17.5295 -17.5295 -17.5244 -17.5244 -17.5125 -17.5125 -17.4934 -17.4934 -17.4901 -17.4901 -6.5133 -6.5133 -6.4011 -6.4011 -6.1337 -6.1337 -6.0055 -6.0055 -5.8580 -5.8580 -5.7982 -5.7982 -5.7550 -5.7550 -5.6995 -5.6995 -5.1439 -5.1439 -5.0829 -5.0829 -4.9342 -4.9342 -4.8989 -4.8989 -4.6248 -4.6248 -4.6022 -4.6022 -4.5927 -4.5927 -4.5554 -4.5554 -4.0650 -4.0650 -3.9463 -3.9463 -3.8443 -3.8443 -3.7590 -3.7590 -3.6879 -3.6879 -3.6662 -3.6662 -3.5651 -3.5651 -3.4622 -3.4622 -3.4244 -3.4244 -3.3592 -3.3592 -3.2329 -3.2329 -3.1617 -3.1617 -3.1164 -3.1164 -3.0118 -3.0118 -2.9890 -2.9890 -2.9369 -2.9369 -2.7926 -2.7926 -2.7234 -2.7234 -2.6486 -2.6486 -2.4972 -2.4972 -2.4343 -2.4343 -2.3226 -2.3226 -2.0109 -2.0109 -1.9025 -1.9025 -1.5849 -1.5849 -1.3888 -1.3888 -0.7797 -0.7797 -0.7399 -0.7399 -0.4774 -0.4774 -0.4693 -0.4693 -0.2289 -0.2289 -0.2238 -0.2238 0.4480 0.4480 0.4532 0.4532 4.9826 4.9826 5.0476 5.0476 5.2222 5.2222 5.3726 5.3726 6.8897 6.8897 6.9176 6.9176 7.0388 7.0388 7.0905 7.0905 7.1536 7.1536 7.3127 7.3127 7.3614 7.3614 7.5224 7.5225 7.8567 7.8568 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 19984 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.5732 -17.5732 -17.5472 -17.5472 -17.5380 -17.5380 -17.5316 -17.5316 -17.5307 -17.5307 -17.5045 -17.5045 -17.4982 -17.4982 -17.4972 -17.4972 -6.6166 -6.6166 -6.3632 -6.3632 -6.1430 -6.1430 -5.8896 -5.8896 -5.8526 -5.8526 -5.8220 -5.8220 -5.7863 -5.7863 -5.6874 -5.6874 -5.1054 -5.1054 -5.0619 -5.0619 -4.9509 -4.9509 -4.9181 -4.9181 -4.5942 -4.5942 -4.5819 -4.5819 -4.5664 -4.5664 -4.5333 -4.5333 -4.2223 -4.2223 -4.0149 -4.0149 -4.0008 -4.0008 -3.9044 -3.9044 -3.7710 -3.7710 -3.7512 -3.7512 -3.6387 -3.6387 -3.5244 -3.5244 -3.4888 -3.4888 -3.1725 -3.1725 -3.1058 -3.1058 -3.0828 -3.0828 -3.0215 -3.0215 -2.9160 -2.9160 -2.8857 -2.8857 -2.8065 -2.8065 -2.7423 -2.7423 -2.6433 -2.6433 -2.6008 -2.6008 -2.4929 -2.4929 -2.4489 -2.4489 -2.2526 -2.2526 -1.9699 -1.9699 -1.9307 -1.9307 -1.7515 -1.7515 -1.5629 -1.5629 -0.8049 -0.8049 -0.7738 -0.7738 -0.4630 -0.4630 -0.4608 -0.4608 -0.2205 -0.2205 -0.2170 -0.2170 0.4910 0.4910 0.4956 0.4956 4.9719 4.9719 5.0066 5.0066 5.1970 5.1970 5.2786 5.2786 7.0625 7.0625 7.0968 7.0968 7.1116 7.1116 7.1184 7.1184 7.3230 7.3230 7.3997 7.3997 7.4075 7.4075 7.7264 7.7264 7.7422 7.7422 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.4000 0.1334 ( 19996 PWs) bands (ev): -82.8438 -82.8438 -82.8438 -82.8438 -51.6774 -51.6774 -51.6774 -51.6774 -47.4603 -47.4603 -47.4603 -47.4603 -46.8316 -46.8316 -46.8316 -46.8316 -17.5694 -17.5694 -17.5565 -17.5565 -17.5387 -17.5387 -17.5315 -17.5315 -17.5202 -17.5202 -17.5087 -17.5087 -17.4982 -17.4982 -17.4972 -17.4972 -6.5787 -6.5787 -6.4587 -6.4587 -6.0304 -6.0304 -5.9024 -5.9024 -5.8760 -5.8760 -5.8124 -5.8124 -5.7931 -5.7931 -5.7160 -5.7160 -5.0991 -5.0991 -5.0532 -5.0532 -4.9496 -4.9496 -4.9235 -4.9235 -4.5924 -4.5924 -4.5847 -4.5847 -4.5730 -4.5730 -4.5489 -4.5489 -4.1724 -4.1724 -4.0761 -4.0761 -3.9786 -3.9786 -3.8764 -3.8764 -3.8001 -3.8001 -3.7873 -3.7873 -3.5571 -3.5571 -3.4960 -3.4960 -3.4792 -3.4792 -3.3115 -3.3115 -3.1551 -3.1551 -3.0713 -3.0713 -2.9333 -2.9333 -2.8719 -2.8719 -2.8628 -2.8628 -2.8053 -2.8053 -2.7752 -2.7752 -2.6679 -2.6679 -2.5852 -2.5852 -2.4914 -2.4914 -2.4498 -2.4498 -2.2678 -2.2678 -1.9780 -1.9780 -1.9236 -1.9236 -1.7493 -1.7493 -1.5628 -1.5628 -0.8025 -0.8025 -0.7754 -0.7754 -0.4639 -0.4639 -0.4597 -0.4597 -0.2202 -0.2202 -0.2167 -0.2167 0.4916 0.4916 0.4951 0.4951 4.9574 4.9574 4.9945 4.9945 5.2143 5.2143 5.2942 5.2942 7.0287 7.0287 7.0397 7.0397 7.0838 7.0838 7.1127 7.1127 7.3834 7.3834 7.4433 7.4433 7.5175 7.5175 7.6024 7.6024 7.9293 7.9294 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 2.2799 ev ! total energy = -1077.33508544 Ry Harris-Foulkes estimate = -1077.33508544 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -886.26753400 Ry hartree contribution = 496.53308390 Ry xc contribution = -239.72720385 Ry ewald contribution = -447.87343149 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZnPdxCNx4.save init_run : 4.95s CPU 5.22s WALL ( 1 calls) electrons : 123.15s CPU 126.98s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 3.78s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 104.02s CPU 104.96s WALL ( 11 calls) sum_band : 16.18s CPU 17.51s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.20s CPU 0.20s WALL ( 12 calls) newd : 2.64s CPU 4.27s WALL ( 12 calls) mix_rho : 0.15s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.27s WALL ( 276 calls) cegterg : 101.15s CPU 102.00s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.00s WALL ( 132 calls) addusdens : 2.07s CPU 3.30s WALL ( 11 calls) Called by *egterg: h_psi : 64.34s CPU 65.14s WALL ( 528 calls) s_psi : 6.34s CPU 6.29s WALL ( 528 calls) g_psi : 0.16s CPU 0.12s WALL ( 384 calls) cdiaghg : 18.69s CPU 18.81s WALL ( 516 calls) cegterg:over : 5.54s CPU 5.56s WALL ( 384 calls) cegterg:upda : 4.24s CPU 4.20s WALL ( 384 calls) cegterg:last : 1.73s CPU 1.73s WALL ( 132 calls) cdiaghg:chol : 0.92s CPU 0.93s WALL ( 516 calls) cdiaghg:inve : 0.67s CPU 0.72s WALL ( 516 calls) cdiaghg:para : 1.41s CPU 1.47s WALL ( 1032 calls) Called by h_psi: h_psi:vloc : 52.44s CPU 53.23s WALL ( 528 calls) h_psi:vnl : 11.68s CPU 11.64s WALL ( 528 calls) add_vuspsi : 5.58s CPU 5.57s WALL ( 528 calls) General routines calbec : 8.28s CPU 8.26s WALL ( 660 calls) fft : 0.70s CPU 0.71s WALL ( 356 calls) ffts : 0.05s CPU 0.05s WALL ( 92 calls) fftw : 58.80s CPU 59.55s WALL ( 267920 calls) interpolate : 0.19s CPU 0.19s WALL ( 92 calls) Parallel routines fft_scatter : 34.21s CPU 34.85s WALL ( 268368 calls) PWSCF : 2m16.81s CPU 2m26.47s WALL This run was terminated on: 4:28:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=