Program PWSCF v.5.4.0 starts on 12Feb2017 at 11: 9:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 18 5 2267 1194 186 Max 28 19 7 2279 1211 196 Sum 979 649 199 81863 43301 6877 bravais-lattice index = 14 lattice parameter (alat) = 7.2074 a.u. unit-cell volume = 1059.2697 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 7.207415 celldm(2)= 1.000000 celldm(3)= 3.266911 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.266911 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.306100 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1020332), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1020332), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1020332), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1020332), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1020332), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1020332), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1020332), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1020332), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1020332), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1020332), wk = 0.0625000 k( 21) = ( 0.0000000 -0.1443376 0.1020332), wk = 0.0312500 k( 22) = ( 0.0000000 -0.2886751 0.1020332), wk = 0.0312500 k( 23) = ( 0.0000000 -0.4330127 0.1020332), wk = 0.0312500 k( 24) = ( -0.1250000 -0.3608439 0.1020332), wk = 0.0625000 k( 25) = ( -0.1250000 -0.5051815 0.1020332), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 -0.1250000 0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 -0.3750000 0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 -0.2500000 0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 -0.3750000 0.3333333), wk = 0.0625000 Dense grid: 81863 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 43301 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 334, 86) NL pseudopotentials 0.69 Mb ( 167, 272) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2271) G-vector shells 0.01 Mb ( 1064) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 334, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 71.98620, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 3.1 total cpu time spent up to now is 19.9 secs total energy = -677.44080249 Ry Harris-Foulkes estimate = -677.56047428 Ry estimated scf accuracy < 0.22628768 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 2.1 total cpu time spent up to now is 27.9 secs total energy = -677.48828866 Ry Harris-Foulkes estimate = -677.51527579 Ry estimated scf accuracy < 0.04869563 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-05, avg # of iterations = 3.5 total cpu time spent up to now is 36.8 secs total energy = -677.49843521 Ry Harris-Foulkes estimate = -677.50125655 Ry estimated scf accuracy < 0.00545113 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-06, avg # of iterations = 5.4 total cpu time spent up to now is 47.2 secs total energy = -677.49993900 Ry Harris-Foulkes estimate = -677.50080453 Ry estimated scf accuracy < 0.00196861 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 2.0 total cpu time spent up to now is 54.6 secs total energy = -677.50030016 Ry Harris-Foulkes estimate = -677.50030539 Ry estimated scf accuracy < 0.00001268 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.7 total cpu time spent up to now is 64.4 secs total energy = -677.50031049 Ry Harris-Foulkes estimate = -677.50031223 Ry estimated scf accuracy < 0.00000496 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.7 secs total energy = -677.50031023 Ry Harris-Foulkes estimate = -677.50031092 Ry estimated scf accuracy < 0.00000120 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.0 total cpu time spent up to now is 78.3 secs total energy = -677.50031062 Ry Harris-Foulkes estimate = -677.50031064 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.2 total cpu time spent up to now is 84.9 secs total energy = -677.50031061 Ry Harris-Foulkes estimate = -677.50031064 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 91.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5457 PWs) bands (ev): -7.3016 -7.3016 -6.8775 -6.8775 -6.8653 -6.8653 -6.3564 -6.3564 -0.5287 -0.5287 -0.5229 -0.5229 -0.5000 -0.5000 -0.4854 -0.4854 -0.4752 -0.4752 -0.4590 -0.4590 -0.4533 -0.4533 -0.3053 -0.3053 -0.2703 -0.2703 -0.2455 -0.2455 -0.2214 -0.2214 -0.0127 -0.0127 0.0879 0.0879 0.1031 0.1031 0.1064 0.1064 0.1219 0.1219 0.1478 0.1478 0.1683 0.1683 0.2169 0.2169 0.3684 0.3684 0.5579 0.5579 3.0456 3.0456 3.0623 3.0623 4.9886 4.9886 5.0233 5.0233 5.3961 5.3961 5.4139 5.4139 5.4337 5.4337 5.4520 5.4520 5.8446 5.8446 5.9018 5.9018 5.9179 5.9179 8.0603 8.0603 9.0780 9.0780 9.2844 9.2844 9.5305 9.5305 12.1242 12.1242 12.2452 12.2452 12.3699 12.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1020 ( 5420 PWs) bands (ev): -7.2478 -7.2478 -7.0951 -7.0951 -6.6269 -6.6269 -6.4318 -6.4318 -0.5241 -0.5241 -0.5200 -0.5200 -0.5119 -0.5119 -0.5076 -0.5076 -0.4727 -0.4727 -0.4588 -0.4588 -0.3687 -0.3687 -0.3019 -0.3019 -0.2871 -0.2871 -0.2479 -0.2479 -0.2148 -0.2148 -0.1112 -0.1112 0.0941 0.0941 0.1054 0.1054 0.1103 0.1103 0.1216 0.1216 0.1292 0.1292 0.1530 0.1530 0.1881 0.1882 0.2090 0.2090 1.1184 1.1184 1.9993 1.9993 4.1952 4.1952 5.0419 5.0419 5.0772 5.0772 5.1911 5.1911 5.2276 5.2276 5.2820 5.2820 5.6332 5.6332 5.6717 5.6717 5.8122 5.8122 5.8499 5.8499 8.5458 8.5458 9.1332 9.1332 9.1566 9.1566 9.3333 9.3333 12.1660 12.1660 12.1961 12.1961 12.2940 12.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5425 PWs) bands (ev): -7.1963 -7.1963 -6.7909 -6.7902 -6.7787 -6.7780 -6.2992 -6.2976 -0.5276 -0.5269 -0.5165 -0.5016 -0.4970 -0.4947 -0.4919 -0.4852 -0.4605 -0.4531 -0.4424 -0.4308 -0.4261 -0.4212 -0.2953 -0.2894 -0.2579 -0.2465 -0.2359 -0.2289 -0.2252 -0.1829 -0.0510 -0.0075 0.0654 0.0862 0.0943 0.1026 0.1055 0.1095 0.1201 0.1366 0.1472 0.1636 0.1686 0.1700 0.1872 0.1996 0.3617 0.4271 0.7116 0.7179 2.9985 2.9992 3.0162 3.0169 4.2526 4.2580 4.7562 4.7605 4.7672 4.7771 4.8117 4.8188 5.0596 5.0701 5.2223 5.2282 5.2351 5.2405 5.7200 5.7282 5.7700 5.7821 8.8467 8.8488 9.7639 9.7661 9.9141 9.9183 10.1880 10.1905 11.6924 11.7032 11.7946 11.8188 12.0323 12.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1020 ( 5421 PWs) bands (ev): -7.1446 -7.1445 -6.9982 -6.9979 -6.5531 -6.5520 -6.3698 -6.3683 -0.5299 -0.5255 -0.5242 -0.5174 -0.5053 -0.4883 -0.4872 -0.4724 -0.4595 -0.4560 -0.4432 -0.4377 -0.3773 -0.3331 -0.2896 -0.2867 -0.2741 -0.2704 -0.2626 -0.2110 -0.2001 -0.1905 -0.1201 -0.0889 0.0715 0.0933 0.0943 0.0951 0.1020 0.1097 0.1188 0.1214 0.1282 0.1431 0.1524 0.1742 0.1966 0.1999 0.2328 0.2525 1.2060 1.2179 2.0431 2.0492 3.9461 3.9490 4.3388 4.3450 4.4696 4.4744 4.7671 4.7711 4.8203 4.8234 4.9880 4.9922 5.1809 5.1897 5.4855 5.4927 5.5427 5.5431 5.6883 5.6978 9.1539 9.1542 9.7215 9.7222 9.8180 9.8205 9.9862 9.9888 11.5979 11.6042 11.7303 11.7329 12.2798 12.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5395 PWs) bands (ev): -6.9137 -6.9135 -6.5675 -6.5664 -6.5556 -6.5546 -6.1650 -6.1624 -0.5311 -0.5274 -0.4985 -0.4970 -0.4883 -0.4692 -0.4544 -0.4464 -0.4234 -0.4084 -0.3889 -0.3585 -0.3494 -0.3333 -0.2539 -0.2447 -0.2281 -0.2146 -0.1943 -0.1842 -0.1818 -0.1081 -0.0782 -0.0017 0.0517 0.0630 0.0865 0.1034 0.1132 0.1142 0.1354 0.1510 0.1574 0.1745 0.1834 0.1897 0.1969 0.2126 0.3898 0.4642 1.0517 1.0906 2.4434 2.4487 2.5406 2.5473 3.1245 3.1304 3.5430 3.5452 4.0771 4.0819 4.2533 4.2585 4.2718 4.2845 4.7997 4.8079 4.8081 4.8161 5.3354 5.3503 5.4452 5.4588 9.5893 9.5905 10.0271 10.0343 10.2128 10.2184 10.7044 10.7153 10.9949 11.0067 11.3703 11.3900 12.2816 12.3100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1020 ( 5392 PWs) bands (ev): -6.8687 -6.8685 -6.7425 -6.7421 -6.3695 -6.3677 -6.2211 -6.2187 -0.5279 -0.5268 -0.5186 -0.5130 -0.4669 -0.4516 -0.4483 -0.4433 -0.4093 -0.4053 -0.3907 -0.3775 -0.3375 -0.2659 -0.2594 -0.2391 -0.2358 -0.2257 -0.2207 -0.1644 -0.1547 -0.1194 -0.1139 -0.0400 0.0557 0.0734 0.0753 0.0964 0.1008 0.1057 0.1334 0.1402 0.1495 0.1552 0.1874 0.1994 0.2207 0.2341 0.2842 0.3339 1.3914 1.4212 1.9714 1.9877 2.8631 2.8639 3.2436 3.2437 3.3375 3.3465 3.7255 3.7396 4.3241 4.3294 4.5208 4.5273 4.7859 4.7876 5.1087 5.1186 5.2159 5.2266 5.3512 5.3638 9.6305 9.6319 9.9328 9.9370 10.1683 10.1743 10.4570 10.4648 11.2945 11.2954 11.4818 11.4962 12.3290 12.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5394 PWs) bands (ev): -6.5635 -6.5627 -6.3207 -6.3199 -6.3103 -6.3096 -6.0581 -6.0556 -0.5319 -0.5277 -0.4833 -0.4744 -0.4671 -0.4557 -0.4121 -0.3758 -0.3579 -0.3143 -0.2655 -0.2526 -0.2412 -0.2174 -0.2080 -0.1998 -0.1788 -0.1559 -0.1451 -0.1331 -0.1252 -0.0672 -0.0313 0.0262 0.0473 0.0635 0.0997 0.1293 0.1390 0.1567 0.1598 0.1762 0.1950 0.2179 0.2280 0.2295 0.2417 0.2707 0.4481 0.5386 1.1257 1.1601 1.4811 1.4870 1.6003 1.6144 2.3608 2.3610 2.6727 2.6820 3.8112 3.8141 3.8185 3.8294 4.2439 4.2492 4.4212 4.4271 4.4291 4.4351 4.9045 4.9140 5.1368 5.1454 9.3684 9.3688 9.5322 9.5364 9.8154 9.8230 10.4088 10.4123 10.8047 10.8065 11.4412 11.4508 12.3863 12.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1020 ( 5410 PWs) bands (ev): -6.5308 -6.5303 -6.4406 -6.4406 -6.1879 -6.1863 -6.0931 -6.0909 -0.5198 -0.5194 -0.5006 -0.4931 -0.4428 -0.4390 -0.4245 -0.3977 -0.3330 -0.2963 -0.2885 -0.2656 -0.2435 -0.2273 -0.2014 -0.1852 -0.1761 -0.1565 -0.1228 -0.1201 -0.1049 -0.0901 -0.0416 0.0008 0.0642 0.0722 0.0919 0.1041 0.1352 0.1527 0.1725 0.1732 0.1877 0.1929 0.2202 0.2322 0.2975 0.3303 0.3866 0.4596 1.1757 1.2039 1.3274 1.3493 1.8279 1.8281 2.1789 2.1802 2.9313 2.9435 3.4750 3.4839 3.8932 3.8974 4.1116 4.1166 4.4872 4.4980 4.7628 4.7697 4.8087 4.8205 5.0322 5.0405 9.4305 9.4344 9.7328 9.7329 9.8812 9.8889 10.2146 10.2152 10.7585 10.7605 11.1619 11.1655 12.2943 12.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5402 PWs) bands (ev): -6.3681 -6.3681 -6.2116 -6.2116 -6.2032 -6.2032 -6.0441 -6.0441 -0.5290 -0.5290 -0.4753 -0.4753 -0.4474 -0.4474 -0.3575 -0.3575 -0.2888 -0.2888 -0.2084 -0.2084 -0.1838 -0.1838 -0.1585 -0.1585 -0.1245 -0.1245 -0.0990 -0.0990 -0.0309 -0.0309 0.0035 0.0035 0.0540 0.0540 0.1520 0.1520 0.1811 0.1811 0.2115 0.2115 0.2790 0.2790 0.3214 0.3214 0.3806 0.3806 0.3864 0.3864 0.7299 0.7299 1.0488 1.0488 1.4331 1.4331 1.6492 1.6492 2.9453 2.9453 3.4754 3.4754 3.6459 3.6459 4.2737 4.2737 4.2833 4.2833 4.3160 4.3160 4.7816 4.7816 5.0166 5.0166 9.2072 9.2072 9.2531 9.2531 9.6434 9.6434 10.2322 10.2322 10.7719 10.7719 11.4620 11.4620 12.1308 12.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1020 ( 5406 PWs) bands (ev): -6.3467 -6.3467 -6.2881 -6.2881 -6.1261 -6.1261 -6.0662 -6.0662 -0.5140 -0.5139 -0.4874 -0.4874 -0.4332 -0.4332 -0.3947 -0.3947 -0.2501 -0.2501 -0.2175 -0.2175 -0.1816 -0.1816 -0.1639 -0.1639 -0.1182 -0.1181 -0.1004 -0.1004 -0.0367 -0.0367 -0.0169 -0.0169 0.0835 0.0835 0.1303 0.1303 0.1817 0.1817 0.2007 0.2008 0.3007 0.3007 0.3232 0.3232 0.3610 0.3610 0.3723 0.3723 0.8486 0.8486 1.0435 1.0435 1.3664 1.3664 1.5180 1.5180 3.1984 3.1984 3.5095 3.5095 3.7274 3.7274 3.9545 3.9545 4.2791 4.2791 4.5628 4.5628 4.6294 4.6294 4.9080 4.9080 9.4693 9.4693 9.4886 9.4886 9.7640 9.7640 10.0475 10.0475 10.6494 10.6494 10.8189 10.8189 12.2604 12.2604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5395 PWs) bands (ev): -7.0018 -7.0016 -6.6353 -6.6343 -6.6232 -6.6223 -6.2031 -6.2006 -0.5263 -0.5069 -0.5046 -0.4953 -0.4874 -0.4844 -0.4674 -0.4542 -0.4306 -0.4264 -0.4096 -0.3863 -0.3841 -0.3704 -0.2672 -0.2579 -0.2326 -0.2318 -0.2081 -0.2039 -0.1949 -0.1278 -0.0713 -0.0028 0.0501 0.0714 0.0904 0.0920 0.1003 0.1137 0.1330 0.1384 0.1677 0.1721 0.1748 0.1784 0.1974 0.2011 0.3797 0.4501 0.9588 0.9903 2.7280 2.7314 2.7674 2.7710 3.4312 3.4377 3.9161 3.9169 4.1470 4.1479 4.3358 4.3429 4.5073 4.5280 4.7007 4.7094 4.9301 4.9438 5.3412 5.3494 5.5051 5.5217 9.6738 9.6740 10.5137 10.5290 10.5494 10.5577 10.8372 10.8494 11.2278 11.2408 11.4057 11.4262 11.7192 11.7356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1020 ( 5400 PWs) bands (ev): -6.9544 -6.9543 -6.8213 -6.8209 -6.4239 -6.4222 -6.2639 -6.2617 -0.5290 -0.5241 -0.5042 -0.4997 -0.4904 -0.4715 -0.4502 -0.4406 -0.4369 -0.4184 -0.4048 -0.4013 -0.3630 -0.2934 -0.2701 -0.2590 -0.2501 -0.2467 -0.2297 -0.1930 -0.1532 -0.1456 -0.1114 -0.0560 0.0560 0.0701 0.0816 0.0826 0.1047 0.1081 0.1270 0.1277 0.1568 0.1575 0.1719 0.1803 0.2139 0.2238 0.2677 0.3121 1.3528 1.3769 2.0479 2.0602 3.3187 3.3192 3.5221 3.5288 3.7400 3.7403 3.8156 3.8233 4.4191 4.4267 4.6246 4.6365 4.9109 4.9182 4.9898 4.9957 5.2819 5.2898 5.4156 5.4213 9.7773 9.7785 10.1528 10.1531 10.6010 10.6108 10.7343 10.7470 11.3492 11.3506 11.5377 11.5439 11.7686 11.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5389 PWs) bands (ev): -6.6801 -6.6795 -6.3969 -6.3959 -6.3857 -6.3848 -6.0829 -6.0801 -0.5217 -0.4893 -0.4830 -0.4677 -0.4601 -0.4307 -0.4199 -0.3987 -0.3759 -0.3601 -0.3422 -0.3068 -0.3019 -0.2735 -0.2173 -0.2138 -0.2055 -0.1912 -0.1681 -0.1522 -0.1396 -0.0648 -0.0411 0.0141 0.0476 0.0601 0.0774 0.1049 0.1225 0.1245 0.1552 0.1690 0.1742 0.1933 0.2035 0.2138 0.2346 0.2451 0.4374 0.5180 1.2070 1.2519 1.9133 1.9174 2.0328 2.0421 2.7575 2.7618 2.7851 2.7874 3.6837 3.6938 3.8993 3.9016 4.2151 4.2269 4.2410 4.2593 4.3919 4.4035 4.8477 4.8571 5.0733 5.0904 10.0511 10.0532 10.2045 10.2094 10.6127 10.6205 10.8691 10.8723 11.2320 11.2359 11.4533 11.4779 12.0501 12.0719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1020 ( 5400 PWs) bands (ev): -6.6424 -6.6420 -6.5380 -6.5378 -6.2396 -6.2377 -6.1254 -6.1228 -0.5162 -0.5057 -0.4767 -0.4721 -0.4440 -0.4304 -0.4172 -0.3996 -0.3719 -0.3520 -0.3333 -0.3266 -0.2962 -0.2516 -0.2237 -0.2090 -0.1979 -0.1856 -0.1726 -0.1546 -0.0988 -0.0836 -0.0642 -0.0067 0.0493 0.0556 0.0766 0.0918 0.1189 0.1239 0.1470 0.1573 0.1806 0.1876 0.2057 0.2140 0.2619 0.2852 0.3540 0.4170 1.3805 1.4146 1.6752 1.6934 2.2763 2.2815 2.6049 2.6092 2.9811 2.9899 3.4992 3.5087 3.7734 3.7875 3.9656 3.9788 4.3809 4.3887 4.6314 4.6375 4.8867 4.8946 5.0882 5.0985 9.9724 9.9768 10.2655 10.2708 10.5846 10.5937 10.8587 10.8698 11.1382 11.1414 11.5317 11.5438 11.9954 12.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5417 PWs) bands (ev): -6.3803 -6.3794 -6.2132 -6.2126 -6.2050 -6.2046 -6.0412 -6.0393 -0.5222 -0.4782 -0.4737 -0.4463 -0.4269 -0.4171 -0.3610 -0.3425 -0.3082 -0.2846 -0.2507 -0.2134 -0.1959 -0.1898 -0.1707 -0.1559 -0.1360 -0.1300 -0.1079 -0.0945 -0.0492 -0.0364 0.0095 0.0160 0.0428 0.0686 0.1042 0.1443 0.1624 0.1710 0.1767 0.1895 0.2277 0.2450 0.3196 0.3281 0.3375 0.3510 0.4300 0.5131 0.9625 0.9698 1.2210 1.2258 1.3831 1.4085 1.8774 1.8877 2.8684 2.8850 3.2486 3.2592 3.4693 3.4746 3.8778 3.8921 4.1286 4.1349 4.4374 4.4408 4.5591 4.5680 4.7045 4.7172 9.6878 9.6901 9.7667 9.7683 10.3668 10.3699 10.9365 10.9391 11.1234 11.1318 11.6505 11.6628 11.7574 11.7661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1020 ( 5397 PWs) bands (ev): -6.3572 -6.3565 -6.2943 -6.2941 -6.1247 -6.1235 -6.0635 -6.0618 -0.5117 -0.4925 -0.4556 -0.4439 -0.4227 -0.4052 -0.3947 -0.3636 -0.2889 -0.2683 -0.2392 -0.2159 -0.2078 -0.1980 -0.1582 -0.1513 -0.1397 -0.1269 -0.1046 -0.0942 -0.0526 -0.0331 -0.0060 -0.0003 0.0533 0.0808 0.1040 0.1309 0.1597 0.1729 0.1802 0.1910 0.2269 0.2415 0.2837 0.2936 0.3780 0.3971 0.4437 0.4939 0.9987 1.0057 1.1426 1.1571 1.4772 1.4828 1.7286 1.7365 3.1001 3.1162 3.3297 3.3413 3.4739 3.4814 3.7440 3.7532 4.0478 4.0545 4.3174 4.3221 4.5888 4.5965 4.7622 4.7686 9.8710 9.8746 10.1062 10.1118 10.3628 10.3694 10.6535 10.6559 10.8345 10.8387 11.0952 11.0979 12.1101 12.1311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5400 PWs) bands (ev): -6.3914 -6.3902 -6.2154 -6.2147 -6.2063 -6.2057 -6.0378 -6.0352 -0.4881 -0.4835 -0.4279 -0.4186 -0.4075 -0.3805 -0.3429 -0.3391 -0.3232 -0.3143 -0.2486 -0.2375 -0.2101 -0.1911 -0.1790 -0.1628 -0.1549 -0.1299 -0.1236 -0.1146 -0.0806 -0.0195 -0.0072 0.0312 0.0489 0.0838 0.0976 0.1043 0.1325 0.1578 0.1718 0.1752 0.2079 0.2366 0.3077 0.3111 0.3265 0.3310 0.4979 0.5759 1.2277 1.2470 1.3653 1.3663 1.5287 1.5373 2.0123 2.0217 2.8274 2.8372 2.9090 2.9208 3.2041 3.2158 3.7101 3.7241 4.0089 4.0193 4.1842 4.1876 4.4565 4.4606 4.6003 4.6156 10.1902 10.1907 10.5053 10.5088 11.0267 11.0433 11.2435 11.2437 11.6368 11.6450 11.6831 11.7049 12.0213 12.0284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1020 ( 5386 PWs) bands (ev): -6.3669 -6.3660 -6.3004 -6.3001 -6.1232 -6.1216 -6.0604 -6.0581 -0.4866 -0.4843 -0.4251 -0.4130 -0.3998 -0.3978 -0.3480 -0.3428 -0.2981 -0.2916 -0.2586 -0.2540 -0.2084 -0.2019 -0.1633 -0.1608 -0.1512 -0.1424 -0.1195 -0.1144 -0.0487 -0.0430 -0.0159 0.0278 0.0599 0.0747 0.0966 0.0986 0.1379 0.1527 0.1716 0.1770 0.2089 0.2230 0.2748 0.2806 0.3759 0.4018 0.4770 0.5334 1.2303 1.2453 1.2898 1.2977 1.6615 1.6625 1.8831 1.8904 3.0065 3.0144 3.0197 3.0247 3.2763 3.2899 3.6213 3.6265 3.7106 3.7197 3.9970 4.0076 4.6674 4.6724 4.6937 4.7038 10.4040 10.4062 10.5282 10.5299 10.6298 10.6371 11.1025 11.1034 11.7977 11.8002 11.8161 11.8192 12.0825 12.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5392 PWs) bands (ev): -6.2115 -6.2104 -6.1366 -6.1364 -6.1321 -6.1320 -6.0696 -6.0681 -0.4881 -0.4488 -0.4313 -0.4074 -0.3915 -0.3847 -0.3314 -0.3209 -0.2905 -0.2284 -0.2186 -0.2131 -0.1747 -0.1662 -0.1256 -0.1220 -0.1130 -0.1114 -0.0786 -0.0468 -0.0182 -0.0076 0.0156 0.0197 0.0832 0.1088 0.1243 0.1620 0.1638 0.1674 0.1885 0.2143 0.2918 0.3057 0.3582 0.3728 0.4528 0.4598 0.4679 0.4917 1.0411 1.0459 1.1461 1.1596 1.4244 1.4502 1.5756 1.5820 2.5106 2.5226 2.6414 2.6486 3.3848 3.3971 3.4293 3.4338 3.7123 3.7139 4.0587 4.0650 4.3314 4.3455 4.5397 4.5412 10.1852 10.1868 10.5084 10.5085 11.0940 11.1048 11.1246 11.1302 11.4815 11.4854 11.6538 11.6614 12.2524 12.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1020 ( 5391 PWs) bands (ev): -6.2005 -6.1995 -6.1714 -6.1709 -6.1007 -6.0999 -6.0777 -6.0764 -0.4809 -0.4631 -0.4309 -0.4144 -0.3846 -0.3798 -0.3221 -0.3031 -0.2798 -0.2353 -0.2217 -0.2206 -0.1785 -0.1729 -0.1265 -0.1247 -0.1122 -0.1120 -0.0684 -0.0517 -0.0179 -0.0173 0.0190 0.0274 0.0927 0.1029 0.1177 0.1354 0.1720 0.1730 0.1864 0.1994 0.3191 0.3220 0.3691 0.3806 0.4306 0.4417 0.4632 0.4796 1.1203 1.1230 1.1755 1.1801 1.3728 1.3916 1.4518 1.4586 2.6163 2.6276 2.7226 2.7302 3.2635 3.2713 3.4387 3.4398 3.7192 3.7242 4.0913 4.0993 4.4134 4.4181 4.4250 4.4257 10.3100 10.3105 10.3746 10.3750 10.7549 10.7587 11.2210 11.2230 11.7810 11.7867 11.8537 11.8629 12.2203 12.2264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1443 0.1020 ( 5421 PWs) bands (ev): -7.1446 -7.1445 -6.9982 -6.9979 -6.5531 -6.5520 -6.3698 -6.3683 -0.5299 -0.5255 -0.5242 -0.5174 -0.5053 -0.4883 -0.4872 -0.4724 -0.4595 -0.4560 -0.4432 -0.4378 -0.3773 -0.3331 -0.2896 -0.2867 -0.2742 -0.2704 -0.2626 -0.2110 -0.2001 -0.1904 -0.1201 -0.0889 0.0715 0.0933 0.0943 0.0951 0.1020 0.1098 0.1188 0.1214 0.1282 0.1431 0.1524 0.1742 0.1966 0.1999 0.2328 0.2525 1.2060 1.2179 2.0431 2.0492 3.9461 3.9490 4.3388 4.3450 4.4696 4.4744 4.7671 4.7711 4.8203 4.8234 4.9880 4.9922 5.1809 5.1897 5.4855 5.4927 5.5427 5.5431 5.6883 5.6978 9.1539 9.1542 9.7215 9.7222 9.8180 9.8205 9.9862 9.9888 11.5979 11.6042 11.7303 11.7329 12.2798 12.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.1020 ( 5392 PWs) bands (ev): -6.8687 -6.8685 -6.7425 -6.7421 -6.3695 -6.3677 -6.2211 -6.2187 -0.5279 -0.5268 -0.5186 -0.5130 -0.4669 -0.4515 -0.4484 -0.4433 -0.4093 -0.4053 -0.3907 -0.3775 -0.3375 -0.2659 -0.2594 -0.2391 -0.2358 -0.2257 -0.2207 -0.1644 -0.1547 -0.1194 -0.1139 -0.0400 0.0557 0.0734 0.0753 0.0964 0.1008 0.1057 0.1333 0.1401 0.1495 0.1552 0.1874 0.1994 0.2207 0.2341 0.2842 0.3339 1.3914 1.4212 1.9714 1.9877 2.8632 2.8639 3.2436 3.2437 3.3375 3.3465 3.7255 3.7396 4.3241 4.3294 4.5208 4.5273 4.7859 4.7876 5.1087 5.1186 5.2159 5.2266 5.3512 5.3638 9.6305 9.6319 9.9328 9.9370 10.1683 10.1743 10.4570 10.4648 11.2945 11.2954 11.4818 11.4962 12.3290 12.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4330 0.1020 ( 5410 PWs) bands (ev): -6.5308 -6.5303 -6.4406 -6.4406 -6.1879 -6.1863 -6.0931 -6.0909 -0.5198 -0.5194 -0.5006 -0.4931 -0.4427 -0.4390 -0.4246 -0.3977 -0.3330 -0.2963 -0.2885 -0.2656 -0.2435 -0.2273 -0.2014 -0.1852 -0.1761 -0.1566 -0.1228 -0.1201 -0.1049 -0.0901 -0.0416 0.0007 0.0642 0.0722 0.0919 0.1041 0.1352 0.1527 0.1725 0.1732 0.1877 0.1929 0.2203 0.2322 0.2975 0.3303 0.3866 0.4596 1.1757 1.2039 1.3274 1.3492 1.8279 1.8281 2.1789 2.1802 2.9313 2.9435 3.4750 3.4839 3.8932 3.8974 4.1116 4.1166 4.4872 4.4980 4.7628 4.7697 4.8088 4.8205 5.0322 5.0405 9.4306 9.4344 9.7328 9.7329 9.8812 9.8889 10.2146 10.2152 10.7585 10.7605 11.1619 11.1655 12.2943 12.3091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3608 0.1020 ( 5400 PWs) bands (ev): -6.6424 -6.6420 -6.5380 -6.5378 -6.2396 -6.2377 -6.1254 -6.1228 -0.5162 -0.5057 -0.4767 -0.4721 -0.4440 -0.4305 -0.4172 -0.3996 -0.3719 -0.3520 -0.3333 -0.3266 -0.2962 -0.2516 -0.2237 -0.2090 -0.1979 -0.1856 -0.1726 -0.1546 -0.0988 -0.0836 -0.0642 -0.0067 0.0493 0.0556 0.0766 0.0918 0.1189 0.1240 0.1470 0.1573 0.1806 0.1876 0.2058 0.2140 0.2618 0.2852 0.3540 0.4170 1.3805 1.4146 1.6752 1.6934 2.2763 2.2815 2.6049 2.6092 2.9811 2.9899 3.4992 3.5087 3.7734 3.7875 3.9655 3.9788 4.3809 4.3887 4.6314 4.6375 4.8867 4.8946 5.0882 5.0986 9.9724 9.9768 10.2655 10.2708 10.5846 10.5937 10.8587 10.8698 11.1382 11.1414 11.5317 11.5438 11.9954 12.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.5052 0.1020 ( 5397 PWs) bands (ev): -6.3572 -6.3565 -6.2943 -6.2941 -6.1247 -6.1235 -6.0635 -6.0618 -0.5117 -0.4925 -0.4556 -0.4439 -0.4227 -0.4052 -0.3947 -0.3636 -0.2889 -0.2683 -0.2392 -0.2159 -0.2078 -0.1980 -0.1582 -0.1513 -0.1396 -0.1269 -0.1046 -0.0942 -0.0526 -0.0331 -0.0061 -0.0003 0.0533 0.0808 0.1040 0.1309 0.1597 0.1729 0.1802 0.1910 0.2270 0.2415 0.2837 0.2936 0.3780 0.3971 0.4437 0.4939 0.9987 1.0057 1.1426 1.1571 1.4772 1.4828 1.7286 1.7365 3.1001 3.1162 3.3297 3.3413 3.4739 3.4814 3.7440 3.7532 4.0478 4.0545 4.3174 4.3221 4.5888 4.5965 4.7622 4.7686 9.8710 9.8746 10.1062 10.1118 10.3628 10.3694 10.6535 10.6559 10.8345 10.8387 11.0952 11.0979 12.1101 12.1311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4782 ev ! total energy = -677.50031061 Ry Harris-Foulkes estimate = -677.50031062 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -342.85288154 Ry hartree contribution = 243.72004762 Ry xc contribution = -209.44310437 Ry ewald contribution = -368.92437232 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnS.save init_run : 5.45s CPU 2.88s WALL ( 1 calls) electrons : 160.72s CPU 86.82s WALL ( 1 calls) Called by init_run: wfcinit : 4.31s CPU 2.24s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 133.58s CPU 72.20s WALL ( 11 calls) sum_band : 22.03s CPU 11.84s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.14s CPU 0.08s WALL ( 11 calls) newd : 5.00s CPU 2.72s WALL ( 11 calls) mix_rho : 0.15s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.28s WALL ( 575 calls) cegterg : 126.51s CPU 68.60s WALL ( 275 calls) Called by sum_band: sum_band:bec : 8.27s CPU 4.19s WALL ( 275 calls) addusdens : 1.35s CPU 0.88s WALL ( 11 calls) Called by *egterg: h_psi : 65.48s CPU 35.76s WALL ( 1107 calls) s_psi : 12.97s CPU 6.63s WALL ( 1107 calls) g_psi : 0.15s CPU 0.07s WALL ( 807 calls) cdiaghg : 34.51s CPU 19.06s WALL ( 1057 calls) cegterg:over : 6.75s CPU 3.52s WALL ( 807 calls) cegterg:upda : 4.21s CPU 2.26s WALL ( 807 calls) cegterg:last : 1.48s CPU 0.85s WALL ( 275 calls) cdiaghg:chol : 1.88s CPU 1.09s WALL ( 1057 calls) cdiaghg:inve : 1.41s CPU 0.72s WALL ( 1057 calls) cdiaghg:para : 2.16s CPU 1.36s WALL ( 2114 calls) Called by h_psi: h_psi:vloc : 41.73s CPU 23.54s WALL ( 1107 calls) h_psi:vnl : 23.52s CPU 12.09s WALL ( 1107 calls) add_vuspsi : 14.23s CPU 7.31s WALL ( 1107 calls) General routines calbec : 12.71s CPU 6.55s WALL ( 1382 calls) fft : 0.36s CPU 0.19s WALL ( 335 calls) ffts : 0.05s CPU 0.02s WALL ( 88 calls) fftw : 45.04s CPU 25.45s WALL ( 303132 calls) interpolate : 0.10s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 30.63s CPU 16.79s WALL ( 303555 calls) PWSCF : 2m50.51s CPU 1m34.79s WALL This run was terminated on: 11:11:10 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=