Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:15:40 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 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 61 61 16 2577 2577 370 Max 63 63 17 2582 2582 377 Sum 2223 2223 611 92841 92841 13475 bravais-lattice index = 14 lattice parameter (alat) = 12.0546 a.u. unit-cell volume = 2204.4142 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 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)= 12.054562 celldm(2)= 1.044051 celldm(3)= 1.205361 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 1.044051 0.000000 ) a(3) = ( 0.000000 0.000000 1.205361 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.957808 -0.000000 ) b(3) = ( 0.000000 0.000000 0.829627 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Se 6.00 78.96000 Se( 1.00) Ag 11.00 107.86820 Ag( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 [1,0,0] 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 ) ( 0.6026807 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6026807 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' 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 [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] 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 0.2765422), wk = 0.0555556 k( 3) = ( 0.0000000 0.3192693 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3192693 0.2765422), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2765422), wk = 0.1111111 k( 7) = ( 0.2500000 0.3192693 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3192693 0.2765422), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2765422), wk = 0.0555556 k( 11) = ( -0.5000000 0.3192693 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3192693 0.2765422), 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: 92841 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 652, 148) NL pseudopotentials 1.91 Mb ( 326, 384) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2578) G-vector shells 0.01 Mb ( 1295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.89 Mb ( 652, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.73 Mb ( 384, 2, 148) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 123.99670, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 7.9 total cpu time spent up to now is 35.5 secs total energy = -699.88535746 Ry Harris-Foulkes estimate = -699.97818073 Ry estimated scf accuracy < 0.19954327 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.8 total cpu time spent up to now is 47.9 secs total energy = -699.86575952 Ry Harris-Foulkes estimate = -699.98315531 Ry estimated scf accuracy < 0.23969173 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.5 total cpu time spent up to now is 58.5 secs total energy = -699.92263263 Ry Harris-Foulkes estimate = -699.94618324 Ry estimated scf accuracy < 0.06115586 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 2.5 total cpu time spent up to now is 68.7 secs total energy = -699.93245439 Ry Harris-Foulkes estimate = -699.93627575 Ry estimated scf accuracy < 0.00774345 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-06, avg # of iterations = 3.0 total cpu time spent up to now is 80.8 secs total energy = -699.93426912 Ry Harris-Foulkes estimate = -699.93481402 Ry estimated scf accuracy < 0.00118992 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 3.1 total cpu time spent up to now is 92.0 secs total energy = -699.93453029 Ry Harris-Foulkes estimate = -699.93459752 Ry estimated scf accuracy < 0.00015083 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 102.6 secs total energy = -699.93456460 Ry Harris-Foulkes estimate = -699.93456807 Ry estimated scf accuracy < 0.00000838 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 2.1 total cpu time spent up to now is 113.7 secs total energy = -699.93456684 Ry Harris-Foulkes estimate = -699.93456781 Ry estimated scf accuracy < 0.00000239 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 124.2 secs total energy = -699.93456739 Ry Harris-Foulkes estimate = -699.93456739 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-11, avg # of iterations = 2.5 total cpu time spent up to now is 135.7 secs total energy = -699.93456741 Ry Harris-Foulkes estimate = -699.93456742 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 2.1 total cpu time spent up to now is 146.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11595 PWs) bands (ev): -6.9373 -6.9373 -6.5225 -6.5225 -5.4689 -5.4689 -5.2745 -5.2745 -5.2446 -5.2446 -5.1612 -5.1612 -5.1270 -5.1270 -4.8605 -4.8605 -1.6860 -1.6860 -1.4782 -1.4782 1.7364 1.7364 2.0482 2.0482 2.1065 2.1065 2.1260 2.1260 2.2435 2.2435 2.2557 2.2557 2.3002 2.3002 2.3712 2.3712 2.5183 2.5183 2.6048 2.6048 2.6492 2.6492 2.6974 2.6974 2.8166 2.8166 2.9104 2.9104 3.0232 3.0232 3.1258 3.1258 3.1961 3.1961 3.2621 3.2621 3.3476 3.3476 3.4505 3.4505 3.5658 3.5658 3.6152 3.6152 3.8018 3.8018 3.8914 3.8914 3.9041 3.9041 3.9821 3.9821 4.0509 4.0509 4.1741 4.1741 4.2526 4.2526 4.3408 4.3408 4.3694 4.3694 4.4836 4.4836 4.7163 4.7163 4.7845 4.7845 4.9454 4.9454 4.9972 4.9972 5.1864 5.1864 5.3368 5.3368 5.4968 5.4968 5.5397 5.5397 5.6443 5.6443 6.0984 6.0984 6.2200 6.2200 6.6861 6.6861 7.0130 7.0130 7.6873 7.6873 8.0673 8.0673 8.1814 8.1814 8.7282 8.7282 8.8446 8.8446 8.8949 8.8949 9.0737 9.0737 9.1574 9.1574 9.3769 9.3769 10.5509 10.5509 10.6811 10.6811 10.8977 10.8977 11.1838 11.1838 11.5151 11.5151 11.7587 11.7587 12.4482 12.4482 13.0172 13.0172 13.3593 13.3593 13.6242 13.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2386 0.2386 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2765 ( 11608 PWs) bands (ev): -6.8414 -6.8404 -6.6339 -6.6328 -5.4209 -5.4141 -5.3232 -5.3180 -5.2363 -5.2351 -5.1544 -5.1535 -5.0791 -5.0763 -4.9539 -4.9522 -1.6006 -1.5981 -1.4981 -1.4962 1.8458 1.8635 2.0050 2.0263 2.0572 2.0751 2.0930 2.0993 2.2204 2.2422 2.2557 2.2606 2.3514 2.3557 2.3790 2.4099 2.4907 2.5134 2.5925 2.6230 2.6456 2.6700 2.7158 2.7255 2.8219 2.8555 2.9684 2.9860 3.0241 3.0648 3.0934 3.1147 3.1275 3.1752 3.2128 3.2387 3.2455 3.2908 3.3366 3.3957 3.3984 3.4290 3.5812 3.7194 3.8061 3.8465 3.8574 3.8642 3.8766 3.8992 3.9270 3.9723 4.0976 4.1430 4.2070 4.2289 4.2523 4.2659 4.2764 4.3135 4.4005 4.4266 4.4839 4.4936 4.6302 4.6712 4.7646 4.7741 4.7823 4.8210 4.9205 4.9757 5.1135 5.1992 5.3211 5.3544 5.5875 5.6283 5.7091 5.7926 5.9961 6.0281 6.4122 6.4164 6.5936 6.6103 6.6389 6.6796 6.8350 6.8583 7.4559 7.4833 7.6378 7.6418 7.7429 7.7624 8.1133 8.1177 8.3693 8.3738 8.7753 8.7760 8.8490 8.8745 9.7272 9.7691 9.8114 9.8728 10.5206 10.5454 10.6244 10.6842 10.8251 10.8468 11.1645 11.1692 11.7948 11.8112 11.9319 11.9329 12.7730 12.7975 13.4135 13.4283 13.6332 13.6549 13.8586 13.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3193-0.0000 ( 11609 PWs) bands (ev): -6.8110 -6.8102 -6.5784 -6.5782 -5.5592 -5.5584 -5.3014 -5.2900 -5.2640 -5.2615 -5.2360 -5.2352 -5.0563 -5.0429 -4.8626 -4.8623 -1.6279 -1.6268 -1.5024 -1.5015 1.7285 1.7407 1.9807 1.9832 2.0721 2.0755 2.0991 2.1234 2.2016 2.2577 2.2663 2.2720 2.3519 2.3586 2.4897 2.5053 2.5260 2.5886 2.6594 2.6775 2.7283 2.7821 2.7911 2.8108 2.8188 2.8429 2.8863 2.9121 2.9252 2.9426 3.0040 3.0118 3.1222 3.1244 3.2425 3.2489 3.2809 3.2838 3.2854 3.3365 3.4194 3.4513 3.6050 3.7013 3.7276 3.7385 3.8488 3.9310 3.9414 3.9476 4.0217 4.0490 4.0947 4.1507 4.1697 4.1903 4.2518 4.2744 4.3882 4.4123 4.4131 4.4335 4.4696 4.5390 4.5666 4.5913 4.6846 4.7062 4.7945 4.8328 4.9166 4.9392 5.0889 5.0945 5.2628 5.2982 5.6087 5.6311 5.9287 5.9654 6.0085 6.0321 6.4377 6.4752 6.5146 6.5215 6.8663 6.8701 7.2517 7.2869 7.4141 7.4354 7.5436 7.5654 7.8687 7.9272 8.3250 8.3331 8.6411 8.6588 8.7256 8.7605 8.9686 8.9984 9.3270 9.3567 9.5789 9.6012 10.1122 10.1123 10.8607 10.8847 11.0779 11.1242 11.1305 11.1534 11.4647 11.4772 12.0827 12.0907 12.7367 12.7725 12.9842 13.0020 13.2365 13.2772 13.4369 13.4586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3193 0.2765 ( 11591 PWs) bands (ev): -6.7446 -6.7437 -6.6252 -6.6246 -5.5341 -5.5331 -5.4146 -5.4139 -5.2478 -5.2369 -5.1934 -5.1865 -5.0236 -5.0110 -4.9300 -4.9237 -1.5605 -1.5590 -1.4988 -1.4977 1.8206 1.8332 1.9456 1.9621 2.0541 2.0853 2.0963 2.1140 2.2125 2.2330 2.2535 2.2703 2.3736 2.3839 2.4739 2.5328 2.5731 2.6063 2.6276 2.6520 2.6722 2.6994 2.7397 2.7652 2.8063 2.8458 2.8709 2.8946 2.9250 2.9902 3.0037 3.0236 3.1571 3.1684 3.2004 3.2275 3.2627 3.3073 3.3756 3.4367 3.4951 3.5036 3.5933 3.6680 3.7435 3.7811 3.8171 3.8514 3.9093 3.9408 4.0146 4.0450 4.0506 4.0800 4.1222 4.1291 4.1887 4.2226 4.2495 4.2755 4.3682 4.4044 4.4702 4.5249 4.6256 4.6716 4.7021 4.7515 4.8146 4.8495 4.9253 4.9503 5.2693 5.2978 5.5966 5.6358 5.6936 5.7392 5.8797 5.9121 5.9772 5.9951 6.3001 6.3155 6.5894 6.6043 6.7901 6.8265 6.9253 6.9542 7.3237 7.3704 7.4870 7.5024 7.7568 7.7849 8.1991 8.2004 8.4736 8.5077 8.5964 8.6362 8.7456 8.8000 9.6665 9.6830 9.8078 9.8585 10.0077 10.0317 10.4654 10.4827 11.1695 11.1839 11.3506 11.3881 11.7491 11.7681 12.0117 12.0297 13.0671 13.0976 13.1470 13.1713 13.3358 13.3568 13.7194 13.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11640 PWs) bands (ev): -6.8388 -6.8388 -6.5203 -6.5203 -5.5342 -5.5342 -5.3818 -5.3818 -5.1839 -5.1839 -5.1581 -5.1581 -5.1185 -5.1185 -4.9105 -4.9105 -1.6495 -1.6495 -1.4919 -1.4919 1.7911 1.7911 1.9510 1.9510 2.0281 2.0281 2.0562 2.0562 2.1069 2.1069 2.2114 2.2114 2.3236 2.3236 2.3638 2.3638 2.4133 2.4133 2.5129 2.5129 2.6812 2.6812 2.7280 2.7280 2.8163 2.8163 2.8654 2.8654 3.0057 3.0057 3.0659 3.0659 3.1355 3.1355 3.2800 3.2800 3.3522 3.3522 3.4310 3.4310 3.5245 3.5245 3.6242 3.6242 3.8217 3.8217 3.9344 3.9344 4.0381 4.0381 4.0903 4.0903 4.0996 4.0996 4.1994 4.1994 4.2796 4.2796 4.3625 4.3625 4.3985 4.3985 4.5283 4.5283 4.6972 4.6972 4.7913 4.7913 4.9576 4.9576 5.1198 5.1198 5.2965 5.2965 5.4544 5.4544 5.5125 5.5125 5.7357 5.7357 6.0778 6.0778 6.2987 6.2987 6.5153 6.5153 7.2699 7.2699 7.3038 7.3038 7.3197 7.3197 7.5271 7.5271 7.8620 7.8620 8.1011 8.1011 8.6511 8.6511 8.6820 8.6820 8.8509 8.8509 9.1402 9.1402 9.3414 9.3414 10.8916 10.8916 10.9328 10.9328 10.9714 10.9714 10.9940 10.9940 11.4616 11.4616 11.8390 11.8390 12.4251 12.4251 13.2502 13.2502 13.3830 13.3830 13.5843 13.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2765 ( 11593 PWs) bands (ev): -6.7576 -6.7563 -6.5954 -6.5943 -5.5146 -5.5087 -5.4341 -5.4278 -5.1931 -5.1916 -5.1340 -5.1328 -5.0790 -5.0764 -4.9854 -4.9824 -1.5796 -1.5784 -1.5016 -1.5009 1.8339 1.8458 1.9058 1.9060 2.0246 2.0348 2.0804 2.0954 2.1500 2.1758 2.2280 2.2289 2.3177 2.3305 2.3910 2.4152 2.4746 2.4895 2.4956 2.5149 2.6202 2.6516 2.6847 2.6911 2.8062 2.8409 2.8654 2.9341 2.9644 2.9849 3.0385 3.0390 3.1304 3.1633 3.1784 3.2366 3.2659 3.2823 3.3201 3.3243 3.4710 3.5152 3.6135 3.6832 3.8184 3.8517 3.8989 3.9133 3.9695 3.9931 4.0262 4.0663 4.1192 4.1440 4.1817 4.2235 4.2560 4.3186 4.3677 4.3800 4.4551 4.4555 4.5160 4.5504 4.6827 4.7359 4.8231 4.8490 4.8701 4.8775 4.9586 5.0689 5.5876 5.6367 5.6477 5.6624 5.7096 5.7542 5.9015 5.9516 6.0227 6.0741 6.2879 6.3057 6.7631 6.7914 6.8439 6.8483 7.1887 7.1969 7.2576 7.2811 7.3949 7.4015 7.4772 7.4800 7.9034 7.9084 8.2819 8.2856 8.3371 8.3571 8.4511 8.4670 9.5334 9.5351 9.7354 9.7816 10.6511 10.6685 10.7275 10.7450 11.1711 11.1952 11.2489 11.2727 11.7912 11.8038 11.9648 12.0138 12.8688 12.8936 13.5342 13.5537 13.5907 13.5982 13.8272 13.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3193-0.0000 ( 11605 PWs) bands (ev): -6.7293 -6.7280 -6.5494 -6.5494 -5.5452 -5.5450 -5.3999 -5.3958 -5.3001 -5.2980 -5.1760 -5.1759 -5.1111 -5.1017 -4.9106 -4.9104 -1.5983 -1.5978 -1.5045 -1.5032 1.7930 1.8191 1.8792 1.9105 2.0035 2.0337 2.0522 2.0585 2.1501 2.1713 2.1736 2.2102 2.3232 2.3676 2.3787 2.4144 2.4945 2.5125 2.5210 2.5421 2.7103 2.7148 2.7608 2.7700 2.8267 2.8418 2.8693 2.8705 2.9551 2.9764 2.9950 3.0298 3.1225 3.1319 3.2012 3.2061 3.2546 3.2756 3.3469 3.4137 3.4738 3.5150 3.6212 3.6711 3.7380 3.8221 3.8608 3.9097 3.9766 4.0049 4.0519 4.0523 4.0878 4.1319 4.1801 4.1904 4.2419 4.2479 4.3758 4.3890 4.4631 4.4668 4.5289 4.5565 4.6460 4.6773 4.8111 4.8124 4.8990 4.9161 5.1150 5.1333 5.5189 5.5273 5.6075 5.6360 5.7949 5.8079 5.8392 5.8618 6.1901 6.1987 6.6237 6.6704 6.7226 6.7389 6.8941 6.9073 7.1542 7.1606 7.1970 7.2127 7.6819 7.7090 7.7168 7.7319 8.2166 8.2207 8.3122 8.3227 8.3507 8.3651 8.7176 8.7301 9.1557 9.1559 9.3873 9.4173 10.5110 10.5190 10.5830 10.5913 10.8887 10.9040 11.1195 11.1245 11.5808 11.5873 11.8432 11.8787 12.8888 12.9087 13.3124 13.3199 13.3975 13.4056 13.6535 13.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3193 0.2765 ( 11607 PWs) bands (ev): -6.6748 -6.6732 -6.5827 -6.5814 -5.5198 -5.5173 -5.4142 -5.4113 -5.3182 -5.3122 -5.1992 -5.1949 -5.0809 -5.0718 -4.9823 -4.9773 -1.5416 -1.5387 -1.4954 -1.4924 1.8427 1.8587 1.8819 1.8942 2.0076 2.0431 2.0605 2.1051 2.1451 2.1586 2.2222 2.2475 2.3584 2.3827 2.3943 2.4332 2.4708 2.5033 2.5330 2.5737 2.6596 2.7034 2.7181 2.7586 2.8035 2.8542 2.8709 2.8870 2.9409 2.9651 3.0029 3.0408 3.0749 3.1005 3.1449 3.1950 3.2336 3.2808 3.3060 3.3308 3.5498 3.6124 3.6752 3.7252 3.7706 3.8062 3.8399 3.8534 3.9017 3.9370 3.9654 3.9804 4.0340 4.0855 4.1263 4.1494 4.2424 4.2652 4.2977 4.3413 4.4022 4.4511 4.5311 4.5836 4.7555 4.8411 4.9675 4.9936 5.2161 5.2533 5.3778 5.4105 5.4325 5.4518 5.4937 5.5405 5.7558 5.7891 5.8305 5.8831 6.1159 6.1358 6.3652 6.3995 6.5824 6.6083 6.8513 6.8777 7.0595 7.0816 7.2000 7.2301 7.4046 7.4152 7.5375 7.5762 8.1594 8.1793 8.2751 8.2996 8.3678 8.4042 8.4351 8.4923 9.3728 9.4061 9.6016 9.6512 10.2408 10.2538 10.5456 10.5731 11.1214 11.1384 11.3433 11.3453 11.6140 11.6199 11.8590 11.8797 13.2679 13.3030 13.3722 13.3914 13.5191 13.5618 13.8330 13.8518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11610 PWs) bands (ev): -6.6273 -6.6273 -6.6273 -6.6273 -5.5462 -5.5462 -5.5462 -5.5462 -5.1318 -5.1318 -5.1318 -5.1318 -5.0416 -5.0416 -5.0416 -5.0416 -1.5601 -1.5601 -1.5601 -1.5601 1.8060 1.8060 1.8060 1.8060 1.9764 1.9764 1.9764 1.9764 2.0104 2.0104 2.0104 2.0104 2.3716 2.3716 2.3716 2.3716 2.4741 2.4741 2.4741 2.4741 2.7206 2.7206 2.7206 2.7206 2.8538 2.8538 2.8538 2.8538 3.0464 3.0464 3.0464 3.0464 3.2037 3.2037 3.2037 3.2037 3.3557 3.3557 3.3557 3.3557 3.5766 3.5766 3.5766 3.5766 3.8436 3.8436 3.8436 3.8436 4.0682 4.0682 4.0682 4.0682 4.1966 4.1966 4.1966 4.1966 4.3779 4.3779 4.3779 4.3779 4.4947 4.4947 4.4947 4.4947 4.8346 4.8346 4.8346 4.8346 5.0795 5.0795 5.0795 5.0795 5.5406 5.5406 5.5406 5.5406 5.7517 5.7517 5.7517 5.7517 6.4742 6.4742 6.4742 6.4742 6.9970 6.9970 6.9970 6.9970 7.2653 7.2653 7.2653 7.2653 7.6141 7.6141 7.6141 7.6141 8.2821 8.2821 8.2821 8.2821 8.4227 8.4227 8.4227 8.4227 9.0644 9.0644 9.0644 9.0644 10.9009 10.9009 10.9009 10.9009 11.0713 11.0713 11.0713 11.0713 11.5382 11.5382 11.5382 11.5382 13.0474 13.0474 13.0474 13.0474 13.6462 13.6462 13.6462 13.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3834 0.3834 0.3834 0.3834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2765 ( 11662 PWs) bands (ev): -6.6061 -6.6061 -6.6054 -6.6054 -5.5801 -5.5801 -5.5782 -5.5782 -5.1375 -5.1375 -5.1342 -5.1342 -5.0453 -5.0453 -5.0410 -5.0410 -1.5342 -1.5342 -1.5317 -1.5317 1.7396 1.7396 1.7655 1.7655 2.0202 2.0202 2.0260 2.0260 2.1101 2.1101 2.1350 2.1350 2.3462 2.3462 2.3749 2.3749 2.5118 2.5118 2.5414 2.5414 2.6695 2.6695 2.7079 2.7079 2.7812 2.7812 2.8350 2.8350 2.9305 2.9305 2.9773 2.9773 3.1347 3.1347 3.2109 3.2109 3.3264 3.3264 3.3942 3.3942 3.5883 3.5883 3.6534 3.6534 3.7770 3.7770 3.8133 3.8133 3.9822 3.9822 4.0792 4.0792 4.1287 4.1287 4.1625 4.1625 4.3028 4.3028 4.4055 4.4055 4.5523 4.5523 4.5563 4.5563 4.9187 4.9187 5.0422 5.0422 5.2117 5.2117 5.2837 5.2837 5.5369 5.5369 5.5810 5.5810 5.7397 5.7397 5.8121 5.8121 6.5564 6.5564 6.5797 6.5797 6.8916 6.8916 6.9436 6.9436 7.1434 7.1434 7.2057 7.2057 7.4545 7.4545 7.4833 7.4833 7.7639 7.7639 7.8036 7.8036 8.0685 8.0685 8.0924 8.0924 9.5452 9.5452 9.5935 9.5935 10.6976 10.6976 10.7249 10.7249 11.2216 11.2216 11.2460 11.2460 11.8357 11.8357 11.8713 11.8713 13.4295 13.4295 13.4568 13.4568 13.7018 13.7018 13.7229 13.7229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3193 0.0000 ( 11622 PWs) bands (ev): -6.5774 -6.5774 -6.5763 -6.5763 -5.5373 -5.5373 -5.5372 -5.5372 -5.2346 -5.2346 -5.2327 -5.2327 -5.0374 -5.0374 -5.0373 -5.0373 -1.5378 -1.5378 -1.5370 -1.5370 1.7825 1.7825 1.7871 1.7871 1.9695 1.9695 1.9774 1.9774 2.0871 2.0871 2.0883 2.0883 2.3502 2.3502 2.3538 2.3538 2.5431 2.5431 2.5836 2.5836 2.6621 2.6621 2.6963 2.6963 2.8044 2.8044 2.8208 2.8208 3.0341 3.0341 3.0442 3.0442 3.1313 3.1313 3.1359 3.1359 3.3355 3.3355 3.4047 3.4047 3.5914 3.5914 3.5916 3.5916 3.7573 3.7573 3.8207 3.8207 4.0703 4.0703 4.1030 4.1030 4.1565 4.1565 4.1822 4.1822 4.2984 4.2984 4.3038 4.3038 4.5142 4.5142 4.5382 4.5382 4.7394 4.7394 4.7573 4.7573 5.1888 5.1888 5.1915 5.1915 5.8187 5.8187 5.8515 5.8515 6.0907 6.0907 6.1096 6.1096 6.4626 6.4626 6.4761 6.4761 7.0517 7.0517 7.0675 7.0675 7.2800 7.2800 7.2836 7.2836 7.5671 7.5671 7.5863 7.5863 7.6955 7.6955 7.7129 7.7129 8.2149 8.2149 8.2287 8.2287 9.2190 9.2190 9.2242 9.2242 10.7876 10.7876 10.7903 10.7903 10.8325 10.8325 10.8377 10.8377 11.7794 11.7794 11.7870 11.7870 13.0128 13.0128 13.0329 13.0329 13.5688 13.5688 13.5721 13.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3193 0.2765 ( 11602 PWs) bands (ev): -6.5643 -6.5643 -6.5622 -6.5622 -5.5213 -5.5213 -5.5196 -5.5196 -5.2206 -5.2206 -5.2181 -5.2181 -5.1069 -5.1069 -5.1032 -5.1032 -1.5069 -1.5069 -1.5031 -1.5031 1.7846 1.7846 1.7883 1.7883 1.9623 1.9623 1.9930 1.9930 2.1457 2.1457 2.1873 2.1873 2.2930 2.2930 2.3193 2.3193 2.5615 2.5615 2.6258 2.6258 2.6918 2.6918 2.7268 2.7268 2.8042 2.8042 2.8809 2.8809 2.9596 2.9596 2.9983 2.9983 3.1166 3.1166 3.1721 3.1721 3.2685 3.2685 3.3196 3.3196 3.6022 3.6022 3.6477 3.6477 3.7626 3.7626 3.8602 3.8602 3.9695 3.9695 4.0394 4.0394 4.1054 4.1054 4.1723 4.1723 4.2497 4.2497 4.3783 4.3783 4.4497 4.4497 4.4878 4.4878 4.8803 4.8803 4.9462 4.9462 5.3414 5.3414 5.3705 5.3705 5.8516 5.8516 5.8791 5.8791 5.9811 5.9811 6.0264 6.0264 6.4303 6.4303 6.4781 6.4781 6.8930 6.8930 6.9291 6.9291 7.1186 7.1186 7.1422 7.1422 7.4226 7.4226 7.4460 7.4460 7.7411 7.7411 7.7752 7.7752 7.9235 7.9235 7.9387 7.9387 9.4496 9.4496 9.4999 9.4999 10.5283 10.5283 10.5521 10.5521 11.2885 11.2885 11.3133 11.3133 11.7741 11.7741 11.8035 11.8035 13.1584 13.1584 13.1842 13.1842 13.7377 13.7377 13.7770 13.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.0579 ev ! total energy = -699.93456742 Ry Harris-Foulkes estimate = -699.93456742 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -136.93603410 Ry hartree contribution = 163.44237005 Ry xc contribution = -195.62403119 Ry ewald contribution = -530.81675983 Ry smearing contrib. (-TS) = -0.00011234 Ry convergence has been achieved in 11 iterations Writing output data file Ag3PSe4.save init_run : 9.26s CPU 5.12s WALL ( 1 calls) electrons : 210.88s CPU 138.96s WALL ( 1 calls) Called by init_run: wfcinit : 7.84s CPU 4.32s WALL ( 1 calls) potinit : 0.16s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 166.42s CPU 115.40s WALL ( 12 calls) sum_band : 38.77s CPU 20.34s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.07s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.06s WALL ( 12 calls) newd : 5.76s CPU 3.23s WALL ( 12 calls) mix_rho : 0.12s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.35s WALL ( 300 calls) cegterg : 157.39s CPU 110.70s WALL ( 144 calls) Called by sum_band: sum_band:bec : 5.20s CPU 2.64s WALL ( 144 calls) addusdens : 1.83s CPU 1.23s WALL ( 12 calls) Called by *egterg: h_psi : 102.38s CPU 62.39s WALL ( 589 calls) s_psi : 20.25s CPU 15.25s WALL ( 589 calls) g_psi : 0.18s CPU 0.15s WALL ( 433 calls) cdiaghg : 21.77s CPU 21.04s WALL ( 565 calls) cegterg:over : 5.32s CPU 5.32s WALL ( 433 calls) cegterg:upda : 5.75s CPU 4.47s WALL ( 433 calls) cegterg:last : 1.71s CPU 1.67s WALL ( 144 calls) cdiaghg:chol : 1.30s CPU 1.31s WALL ( 565 calls) cdiaghg:inve : 1.08s CPU 1.01s WALL ( 565 calls) cdiaghg:para : 1.78s CPU 1.79s WALL ( 1130 calls) Called by h_psi: h_psi:vloc : 76.58s CPU 44.82s WALL ( 589 calls) h_psi:vnl : 25.24s CPU 17.23s WALL ( 589 calls) add_vuspsi : 13.89s CPU 9.39s WALL ( 589 calls) General routines calbec : 17.92s CPU 11.21s WALL ( 733 calls) fft : 0.35s CPU 0.17s WALL ( 230 calls) fftw : 95.71s CPU 54.23s WALL ( 277740 calls) Parallel routines fft_scatter : 33.90s CPU 21.25s WALL ( 277970 calls) PWSCF : 3m45.59s CPU 2m30.97s WALL This run was terminated on: 18:18:11 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=