Program PWSCF v.5.4.0 starts on 20Mar2017 at 16:59:29 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 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 35 29 8 2439 1813 262 Max 36 30 9 2452 1836 268 Sum 2591 2135 599 176253 131263 19059 bravais-lattice index = 14 lattice parameter (alat) = 8.1190 a.u. unit-cell volume = 3112.7818 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.119019 celldm(2)= 2.205335 celldm(3)= 2.637324 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 2.205335 0.000000 ) a(3) = ( 0.000000 0.000000 2.637324 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.453446 -0.000000 ) b(3) = ( 0.000000 0.000000 0.379172 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 As 5.00 74.92160 As( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( -1.3186621 ) 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 ) ( -1.1026673 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3186621 ) 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 ) ( 1.1026673 ) ( 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1263907), wk = 0.0444444 k( 3) = ( 0.0000000 0.1511486 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1511486 0.1263907), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1263907), wk = 0.0888889 k( 7) = ( 0.2000000 0.1511486 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1511486 0.1263907), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1263907), wk = 0.0888889 k( 11) = ( 0.4000000 0.1511486 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1511486 0.1263907), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 176253 G-vectors FFT dimensions: ( 40, 90, 108) Smooth grid: 131263 G-vectors FFT dimensions: ( 36, 80, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 460, 124) NL pseudopotentials 1.63 Mb ( 230, 464) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2452) G-vector shells 0.01 Mb ( 1244) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.48 Mb ( 460, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.76 Mb ( 464, 2, 124) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.99901, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.2 secs total energy = -497.60450606 Ry Harris-Foulkes estimate = -498.06447241 Ry estimated scf accuracy < 0.67036507 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 3.2 total cpu time spent up to now is 34.7 secs total energy = -497.70412066 Ry Harris-Foulkes estimate = -498.04936193 Ry estimated scf accuracy < 0.69128189 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 44.0 secs total energy = -497.86230380 Ry Harris-Foulkes estimate = -497.87300183 Ry estimated scf accuracy < 0.02281753 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 5.4 total cpu time spent up to now is 56.0 secs total energy = -497.86776673 Ry Harris-Foulkes estimate = -497.87011543 Ry estimated scf accuracy < 0.00473177 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 4.5 total cpu time spent up to now is 67.1 secs total energy = -497.86894486 Ry Harris-Foulkes estimate = -497.86910248 Ry estimated scf accuracy < 0.00039245 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 76.6 secs total energy = -497.86903619 Ry Harris-Foulkes estimate = -497.86903943 Ry estimated scf accuracy < 0.00001156 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.5 total cpu time spent up to now is 86.4 secs total energy = -497.86903932 Ry Harris-Foulkes estimate = -497.86903925 Ry estimated scf accuracy < 0.00000026 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 3.3 total cpu time spent up to now is 97.5 secs total energy = -497.86903945 Ry Harris-Foulkes estimate = -497.86903944 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 107.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16373 PWs) bands (ev): -14.5983 -14.5983 -14.4899 -14.4899 -14.4149 -14.4149 -14.3501 -14.3501 -13.1201 -13.1201 -13.0827 -13.0827 -12.9965 -12.9965 -12.9807 -12.9807 -12.9492 -12.9492 -12.9285 -12.9285 -12.8640 -12.8640 -12.8390 -12.8390 -7.8711 -7.8711 -7.7714 -7.7714 -7.7708 -7.7708 -7.7008 -7.7008 -3.2758 -3.2758 -3.1864 -3.1864 -3.1110 -3.1110 -3.0637 -3.0637 -3.0485 -3.0485 -3.0213 -3.0213 -2.8309 -2.8309 -2.7614 -2.7614 -1.8556 -1.8556 -1.6648 -1.6648 -1.5104 -1.5104 -1.4745 -1.4745 -1.2569 -1.2569 -1.1972 -1.1972 -1.1856 -1.1856 -0.9315 -0.9315 -0.9203 -0.9203 -0.6192 -0.6192 -0.5924 -0.5924 -0.5852 -0.5852 -0.3347 -0.3347 -0.3110 -0.3110 -0.2022 -0.2022 -0.0887 -0.0887 -0.0862 -0.0862 -0.0259 -0.0259 0.0454 0.0454 0.0803 0.0803 0.0985 0.0985 0.1124 0.1124 0.1387 0.1387 0.2072 0.2072 0.2237 0.2237 0.2820 0.2820 0.2996 0.2996 0.3703 0.3703 4.8046 4.8046 4.8782 4.8782 4.9172 4.9172 5.0577 5.0577 5.3091 5.3091 5.4306 5.4306 5.4631 5.4631 5.5153 5.5153 5.6618 5.6619 5.7423 5.7423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1264 ( 16426 PWs) bands (ev): -14.5747 -14.5747 -14.5219 -14.5219 -14.3964 -14.3963 -14.3652 -14.3651 -13.0735 -13.0734 -13.0709 -13.0708 -13.0340 -13.0337 -12.9851 -12.9851 -12.9447 -12.9445 -12.9189 -12.9187 -12.8767 -12.8766 -12.8538 -12.8537 -7.8336 -7.8336 -7.7808 -7.7807 -7.7653 -7.7651 -7.7332 -7.7332 -3.2806 -3.2777 -3.2061 -3.2055 -3.1112 -3.1088 -3.1060 -3.1042 -3.0130 -3.0130 -2.9111 -2.9100 -2.8568 -2.8531 -2.8362 -2.8348 -1.8032 -1.8030 -1.7102 -1.7101 -1.4964 -1.4961 -1.4681 -1.4647 -1.2835 -1.2771 -1.2242 -1.2237 -1.1511 -1.1436 -1.0953 -1.0913 -0.7001 -0.6851 -0.6506 -0.6479 -0.5721 -0.5664 -0.5377 -0.5283 -0.3734 -0.3718 -0.3166 -0.3019 -0.2463 -0.2334 -0.2222 -0.2156 -0.0301 -0.0098 -0.0065 0.0077 0.0088 0.0177 0.0355 0.0499 0.0516 0.0663 0.1125 0.1247 0.1950 0.2167 0.2312 0.2381 0.2435 0.2626 0.2747 0.2801 0.3002 0.3056 0.3459 0.3590 4.7776 4.7813 4.8176 4.8339 4.9572 5.0015 5.1070 5.1252 5.2357 5.3095 5.3390 5.3400 5.4755 5.4791 5.5241 5.5317 5.6549 5.7123 5.7200 5.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1511-0.0000 ( 16398 PWs) bands (ev): -14.5577 -14.5577 -14.4670 -14.4670 -14.4569 -14.4568 -14.3867 -14.3866 -13.1107 -13.1104 -13.0437 -13.0436 -13.0147 -13.0145 -12.9615 -12.9614 -12.9485 -12.9482 -12.9087 -12.9085 -12.8809 -12.8806 -12.8756 -12.8756 -7.8577 -7.8577 -7.8186 -7.8186 -7.7356 -7.7356 -7.7114 -7.7114 -3.3472 -3.3466 -3.2906 -3.2906 -3.0784 -3.0779 -3.0011 -2.9999 -2.9588 -2.9577 -2.9146 -2.9141 -2.9025 -2.9015 -2.7556 -2.7552 -1.8133 -1.8116 -1.6958 -1.6913 -1.6104 -1.6066 -1.4804 -1.4766 -1.2487 -1.2483 -1.2064 -1.2044 -1.1321 -1.1316 -1.0093 -1.0003 -0.8306 -0.8247 -0.7051 -0.7050 -0.5112 -0.5087 -0.4884 -0.4778 -0.2693 -0.2658 -0.2268 -0.2101 -0.2095 -0.2016 -0.1793 -0.1751 -0.0921 -0.0881 -0.0165 -0.0121 0.0072 0.0102 0.0273 0.0431 0.0530 0.0777 0.0838 0.0875 0.1587 0.1632 0.1792 0.1956 0.2096 0.2238 0.2463 0.2483 0.2771 0.2838 0.3007 0.3095 4.9410 4.9424 4.9698 4.9998 5.0969 5.1339 5.1832 5.2007 5.2650 5.2855 5.4133 5.4267 5.4332 5.4591 5.4852 5.4892 5.5563 5.5610 5.6005 5.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1511 0.1264 ( 16402 PWs) bands (ev): -14.5365 -14.5364 -14.4911 -14.4910 -14.4406 -14.4405 -14.4054 -14.4053 -13.0762 -13.0761 -13.0370 -13.0369 -13.0001 -13.0000 -12.9671 -12.9670 -12.9455 -12.9452 -12.9357 -12.9355 -12.8936 -12.8932 -12.8851 -12.8850 -7.8255 -7.8254 -7.8016 -7.8015 -7.7542 -7.7540 -7.7407 -7.7406 -3.3274 -3.3251 -3.2870 -3.2854 -3.1083 -3.1073 -3.0576 -3.0573 -2.9276 -2.9259 -2.8951 -2.8947 -2.8640 -2.8621 -2.7960 -2.7949 -1.7705 -1.7680 -1.6910 -1.6873 -1.6356 -1.6294 -1.5524 -1.5485 -1.2396 -1.2350 -1.2261 -1.2221 -1.0742 -1.0716 -1.0019 -0.9972 -0.7751 -0.7720 -0.7255 -0.7231 -0.4953 -0.4932 -0.4506 -0.4460 -0.2995 -0.2942 -0.2250 -0.2097 -0.1990 -0.1823 -0.1658 -0.1442 -0.1119 -0.1001 -0.0845 -0.0678 -0.0492 -0.0219 0.0002 0.0169 0.0608 0.0800 0.0993 0.1126 0.1457 0.1541 0.1662 0.1797 0.1950 0.2052 0.2319 0.2435 0.3178 0.3271 0.3396 0.3568 4.9464 4.9728 5.0352 5.0383 5.0462 5.1112 5.1298 5.1861 5.2231 5.2841 5.3608 5.3837 5.3964 5.4172 5.4809 5.5116 5.5491 5.5758 5.6376 5.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 16387 PWs) bands (ev): -14.5476 -14.5476 -14.4544 -14.4544 -14.3904 -14.3904 -14.3413 -14.3413 -13.0815 -13.0812 -13.0491 -13.0486 -12.9796 -12.9765 -12.9637 -12.9601 -12.9380 -12.9378 -12.9152 -12.9147 -12.8721 -12.8719 -12.8437 -12.8435 -7.9375 -7.9375 -7.8764 -7.8763 -7.7781 -7.7779 -7.7177 -7.7174 -3.2657 -3.2585 -3.2575 -3.2545 -3.1588 -3.1477 -3.1147 -3.0967 -3.0821 -3.0785 -3.0760 -3.0660 -2.8969 -2.8703 -2.8079 -2.7815 -2.3033 -2.3016 -2.1014 -2.1011 -1.9465 -1.9428 -1.8963 -1.8929 -1.3372 -1.3205 -1.2541 -1.2529 -1.1958 -1.1732 -0.9184 -0.9129 -0.9108 -0.9025 -0.7657 -0.7597 -0.6208 -0.6197 -0.5926 -0.5910 -0.4519 -0.4335 -0.3988 -0.3911 -0.3034 -0.2925 -0.0655 -0.0593 -0.0265 -0.0226 0.0364 0.0372 0.0755 0.0777 0.1097 0.1102 0.1479 0.1543 0.1647 0.1679 0.2189 0.2279 0.2500 0.2539 0.2883 0.3184 0.4110 0.4145 0.4802 0.4826 0.6549 0.6561 4.9792 5.0012 5.0442 5.0482 5.1243 5.1483 5.2248 5.2394 5.3917 5.4377 5.4531 5.4861 5.5781 5.5844 5.6067 5.6480 5.7131 5.7148 5.7623 5.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1264 ( 16390 PWs) bands (ev): -14.5270 -14.5270 -14.4815 -14.4815 -14.3761 -14.3760 -14.3526 -14.3525 -13.0423 -13.0411 -13.0391 -13.0379 -13.0089 -13.0087 -12.9667 -12.9665 -12.9332 -12.9321 -12.9137 -12.9128 -12.8787 -12.8784 -12.8559 -12.8558 -7.9148 -7.9147 -7.8837 -7.8837 -7.7706 -7.7705 -7.7395 -7.7394 -3.2881 -3.2841 -3.2232 -3.2214 -3.1828 -3.1789 -3.1588 -3.1472 -3.0480 -3.0243 -2.9774 -2.9664 -2.9157 -2.8942 -2.8830 -2.8680 -2.2501 -2.2470 -2.1533 -2.1511 -1.9355 -1.9304 -1.9116 -1.9069 -1.2879 -1.2768 -1.2635 -1.2613 -1.1785 -1.1623 -1.0673 -1.0637 -0.7553 -0.7505 -0.7345 -0.7322 -0.6028 -0.5986 -0.5930 -0.5907 -0.4204 -0.4036 -0.3588 -0.3524 -0.3186 -0.3031 -0.1137 -0.1053 -0.0709 -0.0525 -0.0289 -0.0193 -0.0083 0.0023 0.0450 0.0633 0.1280 0.1408 0.2026 0.2085 0.2304 0.2331 0.2823 0.2885 0.3290 0.3410 0.4230 0.4269 0.5403 0.5425 0.6248 0.6251 4.9825 5.0029 5.0435 5.0597 5.1523 5.1774 5.2622 5.3066 5.3617 5.3816 5.4170 5.4467 5.5304 5.5486 5.6094 5.6236 5.7099 5.7293 5.7907 5.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1511-0.0000 ( 16410 PWs) bands (ev): -14.5124 -14.5124 -14.4350 -14.4350 -14.4266 -14.4265 -14.3699 -14.3698 -13.0742 -13.0739 -13.0184 -13.0181 -12.9911 -12.9906 -12.9490 -12.9483 -12.9370 -12.9350 -12.9010 -12.9004 -12.8828 -12.8827 -12.8760 -12.8755 -7.9072 -7.9072 -7.8624 -7.8624 -7.7959 -7.7958 -7.7514 -7.7513 -3.3262 -3.3241 -3.2790 -3.2766 -3.1284 -3.1228 -3.0556 -3.0520 -3.0401 -3.0365 -3.0125 -3.0042 -2.9267 -2.9122 -2.8179 -2.8098 -2.2707 -2.2689 -2.1310 -2.1272 -2.0672 -2.0624 -1.9529 -1.9511 -1.2710 -1.2642 -1.2002 -1.1962 -1.0978 -1.0862 -0.9588 -0.9547 -0.9032 -0.8979 -0.7438 -0.7385 -0.6455 -0.6412 -0.5306 -0.5263 -0.3621 -0.3586 -0.3444 -0.3271 -0.2623 -0.2447 -0.1673 -0.1509 -0.0729 -0.0663 -0.0339 -0.0220 0.0111 0.0328 0.0908 0.1051 0.1262 0.1443 0.1590 0.1643 0.1873 0.2059 0.2149 0.2259 0.3373 0.3427 0.4340 0.4364 0.5011 0.5049 0.6117 0.6150 5.0737 5.0913 5.1165 5.1455 5.1822 5.2050 5.2813 5.3074 5.4082 5.4099 5.4694 5.4832 5.5041 5.5346 5.5697 5.6165 5.6247 5.6442 5.6958 5.7157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1511 0.1264 ( 16384 PWs) bands (ev): -14.4942 -14.4942 -14.4555 -14.4554 -14.4132 -14.4132 -14.3848 -14.3847 -13.0457 -13.0456 -13.0143 -13.0138 -12.9794 -12.9790 -12.9513 -12.9504 -12.9339 -12.9334 -12.9254 -12.9252 -12.8907 -12.8902 -12.8854 -12.8847 -7.8845 -7.8845 -7.8570 -7.8570 -7.8009 -7.8008 -7.7733 -7.7733 -3.3156 -3.3127 -3.2834 -3.2785 -3.1434 -3.1315 -3.1079 -3.1041 -2.9970 -2.9920 -2.9542 -2.9533 -2.9397 -2.9254 -2.8617 -2.8603 -2.2245 -2.2228 -2.1385 -2.1359 -2.0723 -2.0709 -1.9986 -1.9969 -1.2277 -1.2233 -1.1990 -1.1943 -1.0761 -1.0674 -1.0189 -1.0170 -0.8086 -0.8040 -0.7500 -0.7482 -0.6092 -0.6056 -0.5624 -0.5537 -0.3740 -0.3714 -0.3356 -0.3276 -0.2424 -0.2313 -0.1684 -0.1462 -0.1202 -0.1089 -0.0534 -0.0458 -0.0075 0.0120 0.0517 0.0648 0.1168 0.1226 0.1426 0.1572 0.1798 0.1845 0.2310 0.2430 0.3974 0.3999 0.4710 0.4766 0.5076 0.5105 0.5837 0.5850 5.0903 5.1083 5.1510 5.1664 5.1960 5.2167 5.2545 5.3132 5.3637 5.4108 5.4263 5.4415 5.4976 5.5309 5.5528 5.5723 5.6407 5.6635 5.6803 5.6996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 16412 PWs) bands (ev): -14.4410 -14.4410 -14.3951 -14.3951 -14.3546 -14.3545 -14.3448 -14.3447 -12.9948 -12.9932 -12.9799 -12.9774 -12.9497 -12.9464 -12.9320 -12.9267 -12.9256 -12.9227 -12.9082 -12.9077 -12.8910 -12.8910 -12.8659 -12.8652 -8.0373 -8.0372 -8.0212 -8.0212 -7.8056 -7.8053 -7.7856 -7.7853 -3.3732 -3.3584 -3.3488 -3.3352 -3.2344 -3.2341 -3.1828 -3.1779 -3.1562 -3.1520 -3.1399 -3.1323 -2.9512 -2.9110 -2.9099 -2.8716 -2.6829 -2.6825 -2.5894 -2.5892 -2.3297 -2.3257 -2.3024 -2.2982 -1.3953 -1.3821 -1.3670 -1.3542 -1.1700 -1.1650 -1.0190 -1.0131 -0.9688 -0.9668 -0.9631 -0.9624 -0.5822 -0.5703 -0.5622 -0.5531 -0.5398 -0.5378 -0.4869 -0.4819 -0.3251 -0.3241 -0.1368 -0.1345 -0.0803 -0.0777 -0.0571 -0.0465 -0.0261 -0.0251 0.0242 0.0329 0.0686 0.0718 0.1151 0.1260 0.1658 0.1777 0.2038 0.2085 0.5610 0.5628 0.7264 0.7285 0.7988 0.7988 0.8630 0.8633 5.2241 5.2583 5.3186 5.3225 5.3668 5.4030 5.4033 5.4613 5.4688 5.4795 5.5278 5.5280 5.6493 5.6699 5.7068 5.7243 5.7310 5.7511 5.7606 5.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1264 ( 16420 PWs) bands (ev): -14.4299 -14.4298 -14.4069 -14.4069 -14.3522 -14.3521 -14.3475 -14.3475 -12.9754 -12.9736 -12.9729 -12.9717 -12.9603 -12.9589 -12.9403 -12.9383 -12.9178 -12.9145 -12.9101 -12.9088 -12.8940 -12.8928 -12.8736 -12.8732 -8.0276 -8.0276 -8.0194 -8.0194 -7.8065 -7.8064 -7.7962 -7.7960 -3.3636 -3.3562 -3.3394 -3.3360 -3.2576 -3.2512 -3.2392 -3.2328 -3.1099 -3.0870 -3.0766 -3.0634 -2.9817 -2.9628 -2.9422 -2.9300 -2.6564 -2.6546 -2.6131 -2.6107 -2.3257 -2.3220 -2.3135 -2.3118 -1.3563 -1.3528 -1.3472 -1.3436 -1.1118 -1.1025 -1.0131 -1.0095 -0.9396 -0.9359 -0.8885 -0.8860 -0.5861 -0.5810 -0.5750 -0.5674 -0.4965 -0.4877 -0.4619 -0.4533 -0.3825 -0.3743 -0.2779 -0.2674 -0.1935 -0.1790 -0.1557 -0.1403 -0.0300 -0.0188 0.0122 0.0179 0.0467 0.0600 0.0976 0.1081 0.1937 0.1964 0.2266 0.2352 0.6592 0.6604 0.7410 0.7427 0.8354 0.8359 0.8652 0.8657 5.2774 5.3081 5.3127 5.3397 5.3680 5.3961 5.4551 5.4766 5.5056 5.5334 5.5558 5.5717 5.5770 5.5893 5.6446 5.6520 5.6840 5.7243 5.7431 5.7674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1511-0.0000 ( 16399 PWs) bands (ev): -14.4220 -14.4220 -14.3867 -14.3866 -14.3742 -14.3742 -14.3546 -14.3545 -12.9923 -12.9918 -12.9684 -12.9672 -12.9505 -12.9484 -12.9315 -12.9301 -12.9195 -12.9181 -12.9166 -12.9162 -12.8871 -12.8869 -12.8754 -12.8748 -7.9868 -7.9868 -7.9713 -7.9712 -7.8572 -7.8570 -7.8396 -7.8394 -3.3194 -3.3106 -3.2606 -3.2556 -3.2486 -3.2456 -3.1748 -3.1707 -3.1393 -3.1365 -3.1286 -3.1226 -2.9811 -2.9630 -2.9337 -2.9191 -2.6660 -2.6649 -2.5839 -2.5815 -2.4866 -2.4851 -2.4258 -2.4238 -1.2827 -1.2763 -1.2048 -1.2008 -1.0893 -1.0861 -1.0560 -1.0507 -0.9798 -0.9734 -0.8773 -0.8697 -0.7830 -0.7802 -0.6836 -0.6793 -0.4685 -0.4619 -0.4538 -0.4410 -0.2844 -0.2476 -0.2294 -0.1897 -0.1562 -0.1252 -0.0629 -0.0565 -0.0440 -0.0288 -0.0103 0.0254 0.0760 0.0867 0.0970 0.1053 0.1750 0.1839 0.2083 0.2144 0.6833 0.6837 0.7869 0.7880 0.8146 0.8154 0.8791 0.8808 5.1522 5.1756 5.1851 5.2164 5.2523 5.2699 5.2992 5.3325 5.4587 5.4891 5.5197 5.5398 5.7316 5.7359 5.7554 5.7819 5.8071 5.8406 5.8565 5.8819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1511 0.1264 ( 16396 PWs) bands (ev): -14.4124 -14.4124 -14.3935 -14.3934 -14.3718 -14.3718 -14.3608 -14.3607 -12.9796 -12.9793 -12.9681 -12.9672 -12.9475 -12.9455 -12.9353 -12.9349 -12.9193 -12.9189 -12.9056 -12.9048 -12.9003 -12.8986 -12.8844 -12.8841 -7.9755 -7.9755 -7.9669 -7.9668 -7.8610 -7.8608 -7.8512 -7.8511 -3.3149 -3.3118 -3.2869 -3.2768 -3.2444 -3.2361 -3.2207 -3.2053 -3.1035 -3.0979 -3.0844 -3.0757 -3.0052 -2.9967 -2.9693 -2.9636 -2.6300 -2.6282 -2.5869 -2.5865 -2.4733 -2.4715 -2.4405 -2.4389 -1.2268 -1.2218 -1.1872 -1.1853 -1.0666 -1.0604 -1.0266 -1.0197 -0.9473 -0.9364 -0.8634 -0.8568 -0.7931 -0.7893 -0.7280 -0.7232 -0.4907 -0.4821 -0.4609 -0.4490 -0.3320 -0.3157 -0.2731 -0.2646 -0.1790 -0.1668 -0.1116 -0.0967 -0.0032 0.0032 0.0206 0.0378 0.0658 0.0689 0.0906 0.0975 0.1626 0.1695 0.1992 0.2073 0.7455 0.7463 0.8081 0.8097 0.8310 0.8330 0.8736 0.8755 5.1704 5.1813 5.1973 5.2146 5.2593 5.2825 5.3123 5.3292 5.4879 5.5250 5.5431 5.5646 5.6728 5.6903 5.7170 5.7331 5.8016 5.8221 5.8366 5.8557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.3423 ev ! total energy = -497.86903946 Ry Harris-Foulkes estimate = -497.86903946 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.12832769 Ry hartree contribution = 87.70292975 Ry xc contribution = -175.59133009 Ry ewald contribution = -313.85231142 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AsCl3.save init_run : 7.67s CPU 4.09s WALL ( 1 calls) electrons : 155.55s CPU 101.63s WALL ( 1 calls) Called by init_run: wfcinit : 6.38s CPU 3.33s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 120.42s CPU 83.10s WALL ( 10 calls) sum_band : 29.49s CPU 15.34s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.14s CPU 0.07s WALL ( 10 calls) newd : 5.61s CPU 3.04s WALL ( 10 calls) mix_rho : 0.13s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.24s WALL ( 252 calls) cegterg : 113.34s CPU 79.47s WALL ( 120 calls) Called by sum_band: sum_band:bec : 6.04s CPU 3.04s WALL ( 120 calls) addusdens : 0.88s CPU 0.59s WALL ( 10 calls) Called by *egterg: h_psi : 83.32s CPU 52.71s WALL ( 491 calls) s_psi : 9.90s CPU 7.20s WALL ( 491 calls) g_psi : 0.11s CPU 0.08s WALL ( 359 calls) cdiaghg : 14.75s CPU 13.72s WALL ( 467 calls) cegterg:over : 3.10s CPU 3.06s WALL ( 359 calls) cegterg:upda : 3.13s CPU 2.43s WALL ( 359 calls) cegterg:last : 0.85s CPU 0.87s WALL ( 120 calls) cdiaghg:chol : 0.66s CPU 0.63s WALL ( 467 calls) cdiaghg:inve : 0.40s CPU 0.43s WALL ( 467 calls) cdiaghg:para : 0.96s CPU 0.93s WALL ( 934 calls) Called by h_psi: h_psi:vloc : 64.52s CPU 40.09s WALL ( 491 calls) h_psi:vnl : 18.59s CPU 12.50s WALL ( 491 calls) add_vuspsi : 10.26s CPU 6.84s WALL ( 491 calls) General routines calbec : 13.01s CPU 8.04s WALL ( 611 calls) fft : 0.63s CPU 0.30s WALL ( 304 calls) ffts : 0.06s CPU 0.05s WALL ( 80 calls) fftw : 78.21s CPU 46.89s WALL ( 194116 calls) interpolate : 0.19s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 46.88s CPU 30.08s WALL ( 194500 calls) PWSCF : 2m49.09s CPU 1m54.64s WALL This run was terminated on: 17: 1:23 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=