Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 25 7 3230 1453 207 Max 43 26 9 3241 1476 217 Sum 3093 1829 507 233165 105615 15355 bravais-lattice index = 14 lattice parameter (alat) = 11.3686 a.u. unit-cell volume = 2978.7544 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 11.368592 celldm(2)= 1.080452 celldm(3)= 1.876330 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 1.080452 0.000000 ) a(3) = ( 0.000000 0.000000 1.876330 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.925538 -0.000000 ) b(3) = ( 0.000000 0.000000 0.532955 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 K 9.00 39.09830 K( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9381649 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5402261 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9381649 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5402261 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1776518), wk = 0.0555556 k( 3) = ( 0.0000000 0.3085128 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3085128 0.1776518), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1776518), wk = 0.1111111 k( 7) = ( 0.2500000 0.3085128 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3085128 0.1776518), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1776518), wk = 0.0555556 k( 11) = ( -0.5000000 0.3085128 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3085128 0.1776518), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 233165 G-vectors FFT dimensions: ( 64, 72, 120) Smooth grid: 105615 G-vectors FFT dimensions: ( 48, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 372, 134) NL pseudopotentials 1.54 Mb ( 186, 544) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 3241) G-vector shells 0.01 Mb ( 1642) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.04 Mb ( 372, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.22 Mb ( 544, 2, 134) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.84807, renormalised to 112.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 2.1 total cpu time spent up to now is 29.3 secs total energy = -582.70589092 Ry Harris-Foulkes estimate = -583.30295953 Ry estimated scf accuracy < 0.87953590 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 4.9 total cpu time spent up to now is 44.0 secs total energy = -582.85420851 Ry Harris-Foulkes estimate = -583.23855988 Ry estimated scf accuracy < 0.77183574 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 2.8 total cpu time spent up to now is 55.2 secs total energy = -583.03581285 Ry Harris-Foulkes estimate = -583.04461776 Ry estimated scf accuracy < 0.02328958 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 7.0 total cpu time spent up to now is 70.6 secs total energy = -583.04223586 Ry Harris-Foulkes estimate = -583.04238763 Ry estimated scf accuracy < 0.00124351 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 5.8 total cpu time spent up to now is 83.6 secs total energy = -583.04241477 Ry Harris-Foulkes estimate = -583.04242083 Ry estimated scf accuracy < 0.00003577 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 96.3 secs total energy = -583.04242981 Ry Harris-Foulkes estimate = -583.04243686 Ry estimated scf accuracy < 0.00001777 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 105.9 secs total energy = -583.04243395 Ry Harris-Foulkes estimate = -583.04243371 Ry estimated scf accuracy < 0.00000053 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 117.6 secs total energy = -583.04243421 Ry Harris-Foulkes estimate = -583.04243424 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 128.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13181 PWs) bands (ev): -25.3700 -25.3700 -25.3639 -25.3639 -25.3407 -25.3407 -25.3403 -25.3403 -25.3021 -25.3021 -25.2901 -25.2901 -25.2876 -25.2876 -25.2819 -25.2819 -9.1873 -9.1873 -9.1728 -9.1728 -9.1612 -9.1612 -9.1404 -9.1404 -9.1213 -9.1213 -9.0865 -9.0865 -9.0616 -9.0616 -8.9416 -8.9416 -8.9344 -8.9344 -8.9003 -8.9003 -8.8893 -8.8893 -8.8719 -8.8719 -8.8601 -8.8601 -8.8489 -8.8489 -8.8185 -8.8185 -8.7932 -8.7932 -8.7716 -8.7716 -8.7203 -8.7203 -8.7058 -8.7058 -8.6905 -8.6905 -8.6778 -8.6778 -8.6558 -8.6558 -8.6526 -8.6526 -8.6339 -8.6339 -7.0002 -7.0002 -6.8121 -6.8121 -4.7549 -4.7549 -4.7452 -4.7452 -4.6019 -4.6019 -4.5927 -4.5927 -0.4605 -0.4605 -0.4366 -0.4366 0.6895 0.6895 0.6970 0.6970 1.7633 1.7633 2.0761 2.0761 2.2686 2.2686 2.3556 2.3556 2.4446 2.4446 2.7688 2.7688 3.6043 3.6043 3.6607 3.6607 4.6792 4.6792 4.8602 4.8602 4.9182 4.9182 4.9373 4.9373 5.2471 5.2471 5.4029 5.4029 6.6189 6.6189 7.0735 7.0735 7.5277 7.5277 7.5667 7.5667 7.5854 7.5854 7.7511 7.7511 7.8490 7.8490 8.5720 8.5720 8.7437 8.7437 8.8237 8.8237 9.2261 9.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1777 ( 13228 PWs) bands (ev): -25.3686 -25.3686 -25.3655 -25.3655 -25.3406 -25.3406 -25.3404 -25.3404 -25.2998 -25.2998 -25.2945 -25.2945 -25.2847 -25.2847 -25.2826 -25.2826 -9.1860 -9.1843 -9.1806 -9.1760 -9.1708 -9.1557 -9.1426 -9.1300 -9.1271 -9.1150 -9.1071 -9.1046 -9.0214 -9.0151 -8.9629 -8.9614 -8.9428 -8.9240 -8.9155 -8.8973 -8.8957 -8.8851 -8.8699 -8.8640 -8.8621 -8.8596 -8.8490 -8.8462 -8.8222 -8.8181 -8.8035 -8.7853 -8.7545 -8.7484 -8.7218 -8.7203 -8.7190 -8.7114 -8.7065 -8.6873 -8.6784 -8.6722 -8.6615 -8.6592 -8.6520 -8.6495 -8.6417 -8.6376 -6.9524 -6.9521 -6.8585 -6.8581 -4.7517 -4.7516 -4.7470 -4.7469 -4.6001 -4.5988 -4.5955 -4.5942 -0.4543 -0.4542 -0.4424 -0.4424 0.6900 0.6911 0.6938 0.6949 1.8259 1.8300 1.9889 1.9948 2.2286 2.2293 2.2432 2.2445 2.6403 2.6492 2.7528 2.7589 3.6171 3.6178 3.6453 3.6460 4.7250 4.7262 4.8207 4.8210 4.9200 4.9219 4.9261 4.9286 5.2866 5.2916 5.3656 5.3699 6.7897 6.7910 7.0228 7.0270 7.2556 7.2573 7.2818 7.2876 7.6020 7.6039 7.6997 7.7036 8.1540 8.1544 8.5716 8.5731 8.8201 8.8236 8.8853 8.8897 9.3017 9.3044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3085-0.0000 ( 13227 PWs) bands (ev): -25.3625 -25.3625 -25.3579 -25.3579 -25.3477 -25.3477 -25.3461 -25.3461 -25.2995 -25.2995 -25.2922 -25.2922 -25.2875 -25.2875 -25.2834 -25.2834 -9.2067 -9.1999 -9.1807 -9.1659 -9.1533 -9.1515 -9.1489 -9.1431 -9.1265 -9.0970 -9.0951 -9.0830 -9.0606 -9.0498 -9.0099 -9.0027 -8.9466 -8.9458 -8.9257 -8.9217 -8.9116 -8.9104 -8.8983 -8.8961 -8.8472 -8.8312 -8.8231 -8.8181 -8.7996 -8.7976 -8.7677 -8.7600 -8.7578 -8.7532 -8.7381 -8.7305 -8.7004 -8.7000 -8.6935 -8.6896 -8.6752 -8.6735 -8.6700 -8.6611 -8.6574 -8.6570 -8.6421 -8.6414 -6.8871 -6.8871 -6.7974 -6.7973 -4.7558 -4.7548 -4.7515 -4.7503 -4.6119 -4.6100 -4.6063 -4.6043 -0.4792 -0.4788 -0.4687 -0.4685 0.6926 0.6932 0.6934 0.6947 1.9058 1.9091 1.9151 1.9155 1.9316 1.9325 2.1816 2.1830 2.7274 2.7340 2.8211 2.8216 3.6442 3.6443 3.6697 3.6706 4.7718 4.7741 4.8331 4.8348 5.0436 5.0459 5.1089 5.1134 5.2582 5.2650 5.3495 5.3498 6.6898 6.6945 6.8601 6.8649 7.2999 7.3060 7.8464 7.8547 7.9828 7.9894 7.9900 8.0017 8.3141 8.3162 8.6833 8.6833 8.8455 8.8471 9.0200 9.0210 9.0732 9.0762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3085 0.1777 ( 13208 PWs) bands (ev): -25.3614 -25.3614 -25.3591 -25.3591 -25.3473 -25.3473 -25.3465 -25.3465 -25.2979 -25.2979 -25.2945 -25.2945 -25.2859 -25.2859 -25.2841 -25.2841 -9.1997 -9.1987 -9.1898 -9.1799 -9.1583 -9.1524 -9.1471 -9.1405 -9.1132 -9.1018 -9.0897 -9.0772 -9.0493 -9.0387 -9.0199 -9.0067 -8.9489 -8.9478 -8.9416 -8.9310 -8.9107 -8.9040 -8.8903 -8.8875 -8.8537 -8.8417 -8.8193 -8.8082 -8.7993 -8.7921 -8.7756 -8.7705 -8.7443 -8.7391 -8.7265 -8.7195 -8.7059 -8.7043 -8.6997 -8.6936 -8.6901 -8.6854 -8.6794 -8.6742 -8.6491 -8.6469 -8.6393 -8.6364 -6.8639 -6.8637 -6.8190 -6.8189 -4.7545 -4.7540 -4.7524 -4.7517 -4.6104 -4.6092 -4.6075 -4.6063 -0.4757 -0.4755 -0.4705 -0.4704 0.6946 0.6952 0.6957 0.6966 1.8038 1.8055 1.8300 1.8332 2.1043 2.1061 2.2066 2.2073 2.7446 2.7499 2.7985 2.8017 3.6510 3.6514 3.6639 3.6647 4.7945 4.7968 4.8284 4.8290 5.0501 5.0562 5.0822 5.0905 5.2594 5.2657 5.3044 5.3078 6.7850 6.7875 6.9257 6.9284 7.2566 7.2614 7.5777 7.5852 7.9726 7.9756 8.0285 8.0332 8.4572 8.4619 8.6752 8.6781 8.7449 8.7472 8.8109 8.8167 9.2342 9.2375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 13225 PWs) bands (ev): -25.3653 -25.3653 -25.3605 -25.3605 -25.3443 -25.3443 -25.3435 -25.3435 -25.3007 -25.3007 -25.2923 -25.2923 -25.2871 -25.2871 -25.2830 -25.2830 -9.2143 -9.2106 -9.1843 -9.1761 -9.1661 -9.1574 -9.1472 -9.1422 -9.1258 -9.1147 -9.0932 -9.0883 -9.0550 -9.0465 -8.9752 -8.9703 -8.9573 -8.9431 -8.9095 -8.9080 -8.8951 -8.8882 -8.8749 -8.8734 -8.8488 -8.8478 -8.8391 -8.8240 -8.8183 -8.8057 -8.7885 -8.7836 -8.7747 -8.7555 -8.7385 -8.7232 -8.7166 -8.7134 -8.6894 -8.6864 -8.6810 -8.6671 -8.6604 -8.6513 -8.6506 -8.6444 -8.6374 -8.6344 -6.8120 -6.8104 -6.6711 -6.6684 -5.5979 -5.5963 -5.5673 -5.5671 -3.6212 -3.6195 -3.5600 -3.5576 -1.2399 -1.2362 -1.1822 -1.1776 1.3952 1.4060 1.4093 1.4189 1.6863 1.6964 2.0479 2.0611 2.4550 2.4685 2.4721 2.4820 2.5820 2.5834 2.7486 2.7509 3.5053 3.5161 3.9522 3.9711 4.1383 4.1473 4.2400 4.2458 4.6868 4.7089 4.8929 4.9036 4.9714 4.9844 5.2084 5.2375 7.2450 7.2461 7.4225 7.4265 7.6257 7.6306 7.6620 7.6671 7.7617 7.7624 7.9503 7.9563 8.0597 8.0612 8.5357 8.5393 8.7126 8.7153 8.8080 8.8119 8.9198 8.9217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1777 ( 13202 PWs) bands (ev): -25.3642 -25.3642 -25.3617 -25.3617 -25.3441 -25.3441 -25.3437 -25.3437 -25.2988 -25.2988 -25.2949 -25.2949 -25.2854 -25.2854 -25.2836 -25.2836 -9.2074 -9.2035 -9.1929 -9.1855 -9.1615 -9.1540 -9.1481 -9.1440 -9.1234 -9.1172 -9.0972 -9.0859 -9.0360 -9.0297 -8.9940 -8.9929 -8.9540 -8.9434 -8.9120 -8.9060 -8.8969 -8.8905 -8.8819 -8.8701 -8.8567 -8.8380 -8.8278 -8.8234 -8.8186 -8.8078 -8.7963 -8.7868 -8.7635 -8.7512 -8.7380 -8.7318 -8.7188 -8.7047 -8.6972 -8.6865 -8.6775 -8.6737 -8.6595 -8.6562 -8.6535 -8.6443 -8.6308 -8.6289 -6.7766 -6.7748 -6.7062 -6.7038 -5.5899 -5.5886 -5.5745 -5.5740 -3.6058 -3.6040 -3.5752 -3.5730 -1.2259 -1.2219 -1.1970 -1.1926 1.3992 1.4046 1.4129 1.4177 1.7551 1.7654 1.9278 1.9393 2.4666 2.4776 2.4803 2.4893 2.6266 2.6312 2.7085 2.7138 3.6287 3.6426 3.8524 3.8699 4.1674 4.1764 4.2198 4.2275 4.7848 4.8064 4.9207 4.9276 4.9431 4.9530 5.0864 5.1083 7.3485 7.3507 7.4067 7.4122 7.4488 7.4553 7.6147 7.6205 7.7078 7.7112 7.8006 7.8073 8.3595 8.3645 8.6537 8.6571 8.7065 8.7120 8.8082 8.8138 8.8961 8.8990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3085-0.0000 ( 13226 PWs) bands (ev): -25.3593 -25.3593 -25.3557 -25.3557 -25.3486 -25.3486 -25.3472 -25.3472 -25.2986 -25.2986 -25.2920 -25.2920 -25.2897 -25.2897 -25.2854 -25.2854 -9.2240 -9.2179 -9.1837 -9.1735 -9.1644 -9.1615 -9.1516 -9.1477 -9.1311 -9.1161 -9.1116 -9.0930 -9.0599 -9.0539 -9.0361 -9.0332 -8.9455 -8.9302 -8.9228 -8.9195 -8.9001 -8.8843 -8.8765 -8.8683 -8.8472 -8.8291 -8.8243 -8.8216 -8.8083 -8.7943 -8.7830 -8.7724 -8.7579 -8.7377 -8.7370 -8.7276 -8.7086 -8.7070 -8.7032 -8.6922 -8.6806 -8.6694 -8.6620 -8.6531 -8.6503 -8.6466 -8.6405 -8.6350 -6.7243 -6.7218 -6.6563 -6.6532 -5.5797 -5.5792 -5.5650 -5.5645 -3.6225 -3.6208 -3.5933 -3.5911 -1.2439 -1.2403 -1.2172 -1.2131 1.3438 1.3538 1.3926 1.4054 1.7388 1.7459 1.8232 1.8331 2.4380 2.4509 2.4764 2.4865 2.5325 2.5377 2.6360 2.6412 3.7980 3.8156 4.0109 4.0298 4.1915 4.2024 4.2901 4.3008 4.8690 4.8786 4.9103 4.9225 5.0300 5.0559 5.2976 5.3301 7.2057 7.2082 7.3747 7.3755 7.5006 7.5055 7.6580 7.6669 7.8538 7.8601 7.9370 7.9427 8.2289 8.2308 8.5350 8.5387 8.6514 8.6551 8.7148 8.7180 8.9100 8.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3085 0.1777 ( 13202 PWs) bands (ev): -25.3584 -25.3584 -25.3567 -25.3567 -25.3483 -25.3483 -25.3475 -25.3475 -25.2973 -25.2973 -25.2943 -25.2943 -25.2879 -25.2879 -25.2860 -25.2860 -9.2138 -9.2087 -9.1939 -9.1867 -9.1629 -9.1570 -9.1511 -9.1472 -9.1236 -9.1158 -9.1076 -9.0846 -9.0723 -9.0567 -9.0429 -9.0393 -8.9436 -8.9383 -8.9198 -8.9112 -8.9049 -8.8895 -8.8719 -8.8618 -8.8502 -8.8371 -8.8254 -8.8211 -8.8010 -8.7930 -8.7857 -8.7821 -8.7480 -8.7395 -8.7331 -8.7239 -8.7096 -8.6998 -8.6986 -8.6957 -8.6795 -8.6752 -8.6635 -8.6597 -8.6475 -8.6444 -8.6407 -8.6365 -6.7068 -6.7042 -6.6728 -6.6699 -5.5760 -5.5757 -5.5686 -5.5683 -3.6156 -3.6138 -3.6010 -3.5990 -1.2376 -1.2338 -1.2242 -1.2202 1.3738 1.3855 1.3988 1.4120 1.7246 1.7332 1.7668 1.7768 2.4518 2.4642 2.4767 2.4886 2.5761 2.5803 2.6276 2.6320 3.8539 3.8723 3.9650 3.9841 4.1873 4.1971 4.2386 4.2482 4.8819 4.8921 4.9023 4.9139 5.1043 5.1314 5.2376 5.2679 7.2824 7.2862 7.3794 7.3823 7.4296 7.4326 7.5600 7.5665 7.9198 7.9269 7.9699 7.9771 8.3780 8.3804 8.4893 8.4922 8.5929 8.5958 8.7465 8.7493 8.9016 8.9034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13244 PWs) bands (ev): -25.3550 -25.3550 -25.3550 -25.3550 -25.3512 -25.3512 -25.3512 -25.3512 -25.2966 -25.2966 -25.2966 -25.2966 -25.2854 -25.2854 -25.2854 -25.2854 -9.2158 -9.2158 -9.2120 -9.2120 -9.1566 -9.1566 -9.1525 -9.1525 -9.0992 -9.0992 -9.0870 -9.0870 -9.0444 -9.0444 -9.0392 -9.0392 -8.9446 -8.9446 -8.9284 -8.9284 -8.8883 -8.8883 -8.8681 -8.8681 -8.8462 -8.8462 -8.8327 -8.8327 -8.7877 -8.7877 -8.7821 -8.7821 -8.7611 -8.7611 -8.7541 -8.7541 -8.7049 -8.7049 -8.7012 -8.7012 -8.6663 -8.6663 -8.6599 -8.6599 -8.6337 -8.6337 -8.6305 -8.6305 -6.3188 -6.3188 -6.3181 -6.3181 -6.2444 -6.2444 -6.2423 -6.2423 -2.4313 -2.4313 -2.4308 -2.4308 -2.3595 -2.3595 -2.3589 -2.3589 1.9496 1.9496 1.9622 1.9622 2.1834 2.1834 2.1978 2.1978 2.4267 2.4267 2.4441 2.4441 2.4626 2.4626 2.4778 2.4778 3.9097 3.9097 3.9269 3.9269 4.1187 4.1187 4.1347 4.1347 4.2898 4.2898 4.3057 4.3057 4.7429 4.7429 4.7675 4.7675 7.6737 7.6737 7.6771 7.6771 7.9298 7.9298 7.9337 7.9337 8.0349 8.0349 8.0359 8.0359 8.3609 8.3609 8.3623 8.3623 8.5465 8.5465 8.5488 8.5488 8.8038 8.8051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1777 ( 13224 PWs) bands (ev): -25.3546 -25.3546 -25.3546 -25.3546 -25.3516 -25.3516 -25.3516 -25.3516 -25.2965 -25.2965 -25.2965 -25.2965 -25.2854 -25.2854 -25.2854 -25.2854 -9.2060 -9.2060 -9.2037 -9.2037 -9.1592 -9.1592 -9.1558 -9.1558 -9.0978 -9.0978 -9.0918 -9.0918 -9.0545 -9.0545 -9.0493 -9.0493 -8.9396 -8.9396 -8.9307 -8.9307 -8.8876 -8.8876 -8.8778 -8.8778 -8.8325 -8.8325 -8.8242 -8.8242 -8.7923 -8.7923 -8.7843 -8.7843 -8.7623 -8.7623 -8.7596 -8.7596 -8.6969 -8.6969 -8.6879 -8.6879 -8.6752 -8.6752 -8.6589 -8.6589 -8.6371 -8.6371 -8.6315 -8.6315 -6.3029 -6.3029 -6.3018 -6.3018 -6.2603 -6.2603 -6.2585 -6.2585 -2.4192 -2.4192 -2.4188 -2.4188 -2.3721 -2.3721 -2.3716 -2.3716 2.0045 2.0045 2.0172 2.0172 2.1228 2.1228 2.1363 2.1363 2.4183 2.4183 2.4241 2.4241 2.4704 2.4704 2.4750 2.4750 4.0322 4.0322 4.0479 4.0479 4.1242 4.1242 4.1349 4.1349 4.3129 4.3129 4.3229 4.3229 4.5807 4.5807 4.5993 4.5993 7.7964 7.7964 7.8023 7.8023 7.8960 7.8960 7.9005 7.9005 8.0971 8.0971 8.1020 8.1020 8.2376 8.2376 8.2410 8.2410 8.5846 8.5846 8.5923 8.5923 8.8489 8.8556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3085 0.0000 ( 13174 PWs) bands (ev): -25.3530 -25.3530 -25.3530 -25.3530 -25.3507 -25.3507 -25.3507 -25.3507 -25.2951 -25.2951 -25.2951 -25.2951 -25.2892 -25.2892 -25.2892 -25.2892 -9.2129 -9.2129 -9.2090 -9.2090 -9.1653 -9.1653 -9.1617 -9.1617 -9.1186 -9.1186 -9.1106 -9.1106 -9.0764 -9.0764 -9.0703 -9.0703 -8.9284 -8.9284 -8.8985 -8.8985 -8.8771 -8.8771 -8.8618 -8.8618 -8.8380 -8.8380 -8.8273 -8.8273 -8.8030 -8.8030 -8.7970 -8.7970 -8.7484 -8.7484 -8.7344 -8.7344 -8.6996 -8.6996 -8.6875 -8.6875 -8.6737 -8.6737 -8.6581 -8.6581 -8.6422 -8.6422 -8.6360 -8.6360 -6.2790 -6.2790 -6.2768 -6.2768 -6.2257 -6.2257 -6.2229 -6.2229 -2.4351 -2.4351 -2.4346 -2.4346 -2.3956 -2.3956 -2.3948 -2.3948 1.8993 1.8993 1.9099 1.9099 2.0280 2.0280 2.0401 2.0401 2.4236 2.4236 2.4393 2.4393 2.4427 2.4427 2.4566 2.4566 4.1413 4.1413 4.1537 4.1537 4.2051 4.2051 4.2150 4.2150 4.4356 4.4356 4.4512 4.4512 4.8080 4.8080 4.8337 4.8337 7.5234 7.5234 7.5269 7.5269 7.8192 7.8192 7.8239 7.8239 7.9548 7.9548 7.9591 7.9591 8.3402 8.3402 8.3455 8.3455 8.5201 8.5202 8.5214 8.5215 8.6972 8.7007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3085 0.1777 ( 13190 PWs) bands (ev): -25.3527 -25.3527 -25.3527 -25.3527 -25.3511 -25.3511 -25.3511 -25.3511 -25.2950 -25.2950 -25.2950 -25.2950 -25.2893 -25.2893 -25.2893 -25.2893 -9.2009 -9.2009 -9.1963 -9.1963 -9.1671 -9.1671 -9.1624 -9.1624 -9.1269 -9.1269 -9.1177 -9.1177 -9.0872 -9.0872 -9.0780 -9.0780 -8.9323 -8.9323 -8.8978 -8.8978 -8.8705 -8.8705 -8.8589 -8.8589 -8.8359 -8.8359 -8.8165 -8.8165 -8.8059 -8.8059 -8.8014 -8.8014 -8.7460 -8.7460 -8.7386 -8.7386 -8.6974 -8.6974 -8.6849 -8.6849 -8.6718 -8.6718 -8.6611 -8.6611 -8.6460 -8.6460 -8.6347 -8.6347 -6.2667 -6.2667 -6.2644 -6.2644 -6.2377 -6.2377 -6.2352 -6.2352 -2.4278 -2.4278 -2.4274 -2.4274 -2.4038 -2.4038 -2.4032 -2.4032 1.9378 1.9378 1.9493 1.9493 2.0039 2.0039 2.0166 2.0166 2.4111 2.4111 2.4183 2.4183 2.4476 2.4476 2.4539 2.4539 4.1363 4.1363 4.1473 4.1473 4.1843 4.1843 4.1944 4.1944 4.5352 4.5352 4.5550 4.5550 4.7208 4.7208 4.7446 4.7446 7.5741 7.5741 7.5771 7.5772 7.7295 7.7295 7.7333 7.7333 8.1007 8.1007 8.1042 8.1042 8.3146 8.3146 8.3174 8.3174 8.5050 8.5051 8.5073 8.5073 8.6506 8.6509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.0758 ev ! total energy = -583.04243423 Ry Harris-Foulkes estimate = -583.04243423 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.70657300 Ry hartree contribution = 126.24849574 Ry xc contribution = -125.50178166 Ry ewald contribution = -403.08257531 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KP.save init_run : 9.96s CPU 5.88s WALL ( 1 calls) electrons : 178.52s CPU 120.17s WALL ( 1 calls) Called by init_run: wfcinit : 8.26s CPU 4.86s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 137.05s CPU 98.26s WALL ( 10 calls) sum_band : 34.00s CPU 17.76s WALL ( 10 calls) v_of_rho : 0.31s CPU 0.17s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.29s CPU 0.16s WALL ( 10 calls) newd : 7.55s CPU 4.14s WALL ( 10 calls) mix_rho : 0.17s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.22s WALL ( 252 calls) cegterg : 129.69s CPU 94.48s WALL ( 120 calls) Called by sum_band: sum_band:bec : 7.46s CPU 3.80s WALL ( 120 calls) addusdens : 1.80s CPU 1.16s WALL ( 10 calls) Called by *egterg: h_psi : 92.59s CPU 60.20s WALL ( 575 calls) s_psi : 12.21s CPU 9.19s WALL ( 575 calls) g_psi : 0.07s CPU 0.06s WALL ( 443 calls) cdiaghg : 20.52s CPU 19.61s WALL ( 551 calls) cegterg:over : 3.58s CPU 3.56s WALL ( 443 calls) cegterg:upda : 2.99s CPU 2.46s WALL ( 443 calls) cegterg:last : 0.83s CPU 0.85s WALL ( 120 calls) cdiaghg:chol : 0.96s CPU 0.90s WALL ( 551 calls) cdiaghg:inve : 0.62s CPU 0.68s WALL ( 551 calls) cdiaghg:para : 1.54s CPU 1.45s WALL ( 1102 calls) Called by h_psi: h_psi:vloc : 71.25s CPU 45.45s WALL ( 575 calls) h_psi:vnl : 21.16s CPU 14.66s WALL ( 575 calls) add_vuspsi : 11.86s CPU 8.18s WALL ( 575 calls) General routines calbec : 14.57s CPU 9.16s WALL ( 695 calls) fft : 0.73s CPU 0.40s WALL ( 304 calls) ffts : 0.12s CPU 0.07s WALL ( 80 calls) fftw : 85.88s CPU 52.60s WALL ( 210316 calls) interpolate : 0.25s CPU 0.14s WALL ( 80 calls) Parallel routines fft_scatter : 53.68s CPU 35.07s WALL ( 210700 calls) PWSCF : 3m14.88s CPU 2m14.45s WALL This run was terminated on: 6:46:57 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=