Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:21: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) 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 44 30 8 2272 1206 182 Max 45 31 9 2281 1234 191 Sum 1609 1085 293 81965 44049 6645 bravais-lattice index = 14 lattice parameter (alat) = 8.5416 a.u. unit-cell volume = 1046.4420 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 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)= 8.541561 celldm(2)= 1.000000 celldm(3)= 1.679204 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.679204 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.595520 ) 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 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. # 3 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion 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 [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1985068), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1985068), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1985068), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1985068), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1985068), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1985068), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1985068), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1985068), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1985068), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1985068), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1985068), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1985068), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1985068), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1985068), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1985068), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 81965 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 44049 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 320, 62) NL pseudopotentials 0.40 Mb ( 160, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2281) G-vector shells 0.01 Mb ( 1104) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 320, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.96139, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 50.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 4.8 total cpu time spent up to now is 11.6 secs total energy = -328.03959712 Ry Harris-Foulkes estimate = -328.10912613 Ry estimated scf accuracy < 0.11360214 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.5 secs total energy = -328.06365335 Ry Harris-Foulkes estimate = -328.08947858 Ry estimated scf accuracy < 0.04711876 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-05, avg # of iterations = 2.5 total cpu time spent up to now is 19.0 secs total energy = -328.07404500 Ry Harris-Foulkes estimate = -328.07722821 Ry estimated scf accuracy < 0.00646715 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 2.8 total cpu time spent up to now is 22.5 secs total energy = -328.07576839 Ry Harris-Foulkes estimate = -328.07659953 Ry estimated scf accuracy < 0.00220162 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 2.1 total cpu time spent up to now is 25.7 secs total energy = -328.07619069 Ry Harris-Foulkes estimate = -328.07622296 Ry estimated scf accuracy < 0.00007712 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.3 total cpu time spent up to now is 29.0 secs total energy = -328.07621529 Ry Harris-Foulkes estimate = -328.07621461 Ry estimated scf accuracy < 0.00000413 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 2.8 total cpu time spent up to now is 32.6 secs total energy = -328.07621669 Ry Harris-Foulkes estimate = -328.07621640 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.1 total cpu time spent up to now is 36.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5475 PWs) bands (ev): -23.7502 -23.7502 -23.7264 -23.7264 -7.4936 -7.4936 -7.4221 -7.4221 -7.2480 -7.2480 -7.2092 -7.2092 -7.1784 -7.1784 -7.1193 -7.1193 -5.8582 -5.8582 -5.5138 -5.5138 1.7374 1.7374 1.9307 1.9307 1.9980 1.9980 2.1624 2.1624 2.2172 2.2172 2.8219 2.8219 3.0697 3.0697 3.3167 3.3167 3.6678 3.6678 3.8959 3.8959 4.0764 4.0764 4.8880 4.8880 5.0469 5.0469 5.8248 5.8248 6.3717 6.3717 6.4924 6.4924 6.9182 6.9182 9.0418 9.0418 9.7673 9.7673 10.3686 10.3686 11.1169 11.1169 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 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 0.1985 ( 5483 PWs) bands (ev): -23.7501 -23.7501 -23.7265 -23.7265 -7.4897 -7.4897 -7.4424 -7.4424 -7.2412 -7.2412 -7.2097 -7.2097 -7.1980 -7.1980 -7.1188 -7.1188 -5.7530 -5.7530 -5.5709 -5.5709 1.7298 1.7298 1.8485 1.8485 2.0044 2.0044 2.1565 2.1565 2.2172 2.2172 2.8208 2.8208 3.0701 3.0701 3.3213 3.3213 3.6674 3.6674 3.8621 3.8621 4.0723 4.0723 4.8650 4.8650 5.0218 5.0218 5.5581 5.5581 6.3341 6.3341 6.4726 6.4726 7.8660 7.8660 9.2206 9.2206 9.4089 9.4089 9.7937 9.7937 11.4251 11.4252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5509 PWs) bands (ev): -23.7470 -23.7470 -23.7277 -23.7277 -7.5122 -7.5122 -7.4488 -7.4488 -7.2647 -7.2647 -7.2280 -7.2280 -7.1749 -7.1749 -7.1379 -7.1379 -5.7366 -5.7366 -5.4734 -5.4734 1.9359 1.9359 2.0108 2.0108 2.0401 2.0401 2.1903 2.1903 2.3647 2.3647 2.7643 2.7643 3.0056 3.0056 3.2530 3.2530 3.5326 3.5326 3.7384 3.7384 3.8297 3.8297 4.2092 4.2092 5.2728 5.2728 5.6354 5.6354 5.8052 5.8052 6.3009 6.3009 7.8320 7.8320 9.3945 9.3945 10.0841 10.0841 10.6622 10.6623 10.9246 10.9246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1985 ( 5511 PWs) bands (ev): -23.7469 -23.7469 -23.7278 -23.7278 -7.5209 -7.5209 -7.4588 -7.4588 -7.2649 -7.2649 -7.2301 -7.2301 -7.1732 -7.1732 -7.1381 -7.1381 -5.6593 -5.6593 -5.5134 -5.5134 1.9123 1.9123 1.9761 1.9761 2.0351 2.0351 2.1834 2.1834 2.3624 2.3624 2.7598 2.7598 2.9889 2.9889 3.2535 3.2535 3.5273 3.5273 3.7078 3.7078 3.8016 3.8016 4.1658 4.1658 5.2505 5.2505 5.6207 5.6207 5.9087 5.9087 6.2831 6.2831 8.3324 8.3324 9.2260 9.2260 10.1706 10.1706 10.5706 10.5706 10.8115 10.8115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5526 PWs) bands (ev): -23.7395 -23.7395 -23.7321 -23.7321 -7.5455 -7.5455 -7.5162 -7.5162 -7.2778 -7.2778 -7.2483 -7.2483 -7.1706 -7.1706 -7.1425 -7.1425 -5.5283 -5.5283 -5.4348 -5.4348 2.1355 2.1355 2.2155 2.2155 2.3515 2.3515 2.4336 2.4336 2.5698 2.5698 2.6761 2.6761 2.8634 2.8634 3.0598 3.0598 3.1808 3.1808 3.3458 3.3458 3.3914 3.3914 3.5069 3.5069 5.2886 5.2886 5.5223 5.5223 5.6716 5.6716 6.0059 6.0059 8.8284 8.8284 9.1274 9.1274 10.4718 10.4718 10.4928 10.4928 11.1128 11.1129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1985 ( 5520 PWs) bands (ev): -23.7394 -23.7394 -23.7321 -23.7321 -7.5570 -7.5570 -7.5223 -7.5223 -7.2774 -7.2774 -7.2501 -7.2501 -7.1638 -7.1638 -7.1408 -7.1408 -5.4964 -5.4964 -5.4401 -5.4401 2.1491 2.1491 2.2314 2.2314 2.3010 2.3010 2.4156 2.4156 2.5665 2.5665 2.6670 2.6670 2.7791 2.7791 3.0113 3.0113 3.1792 3.1792 3.3445 3.3445 3.3951 3.3951 3.4674 3.4674 5.4922 5.4922 5.6485 5.6485 5.6842 5.6842 5.9894 5.9894 8.5822 8.5822 8.8978 8.8978 10.5482 10.5482 10.7063 10.7063 11.5697 11.5697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5519 PWs) bands (ev): -23.7443 -23.7443 -23.7286 -23.7286 -7.5115 -7.5115 -7.4671 -7.4671 -7.2734 -7.2734 -7.2390 -7.2390 -7.1878 -7.1878 -7.1364 -7.1364 -5.6666 -5.6666 -5.4569 -5.4569 1.8707 1.8707 2.0800 2.0800 2.1858 2.1858 2.3493 2.3493 2.4993 2.4993 2.7084 2.7084 2.9243 2.9243 3.2255 3.2255 3.3601 3.3601 3.5529 3.5529 3.7272 3.7272 4.3626 4.3626 4.8336 4.8336 5.6098 5.6098 5.6741 5.6741 5.8003 5.8003 8.3774 8.3774 9.9293 9.9293 10.3525 10.3525 10.5192 10.5192 10.5553 10.5553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1985 ( 5499 PWs) bands (ev): -23.7441 -23.7441 -23.7287 -23.7287 -7.5202 -7.5202 -7.4738 -7.4738 -7.2814 -7.2814 -7.2358 -7.2358 -7.1819 -7.1819 -7.1375 -7.1375 -5.6045 -5.6045 -5.4873 -5.4873 1.8481 1.8481 2.0884 2.0884 2.1620 2.1620 2.3433 2.3433 2.4891 2.4891 2.7062 2.7062 2.9040 2.9040 3.2224 3.2224 3.3526 3.3526 3.5415 3.5415 3.6797 3.6797 4.2819 4.2819 4.8334 4.8334 5.5853 5.5853 5.7369 5.7369 5.8911 5.8911 8.8337 8.8337 9.7969 9.7969 10.2689 10.2689 10.4880 10.4880 10.9724 10.9724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5529 PWs) bands (ev): -23.7379 -23.7379 -23.7319 -23.7319 -7.5225 -7.5225 -7.5061 -7.5061 -7.2881 -7.2881 -7.2333 -7.2333 -7.1937 -7.1937 -7.1428 -7.1428 -5.5334 -5.5334 -5.4548 -5.4548 1.9340 1.9340 2.2306 2.2306 2.3859 2.3859 2.4633 2.4633 2.5921 2.5921 2.6824 2.6824 2.9721 2.9721 3.1165 3.1165 3.1605 3.1605 3.3932 3.3932 3.4913 3.4913 3.7889 3.7889 5.0702 5.0702 5.1959 5.1959 5.4591 5.4591 5.5987 5.5987 9.1612 9.1612 9.3956 9.3956 9.8498 9.8498 10.3486 10.3486 11.2028 11.2028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1985 ( 5517 PWs) bands (ev): -23.7378 -23.7378 -23.7319 -23.7319 -7.5294 -7.5294 -7.5099 -7.5099 -7.2910 -7.2910 -7.2368 -7.2368 -7.1883 -7.1883 -7.1414 -7.1414 -5.5043 -5.5043 -5.4598 -5.4598 1.9203 1.9203 2.2249 2.2249 2.3941 2.3941 2.4740 2.4740 2.5857 2.5857 2.6759 2.6759 2.9404 2.9404 3.0803 3.0803 3.1607 3.1607 3.3869 3.3869 3.4351 3.4351 3.7199 3.7199 5.0989 5.0989 5.2660 5.2660 5.4899 5.4899 5.6523 5.6523 9.1551 9.1551 9.3150 9.3150 10.2902 10.2902 10.7512 10.7512 11.3696 11.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5507 PWs) bands (ev): -23.7345 -23.7345 -23.7322 -23.7322 -7.5004 -7.5004 -7.4940 -7.4940 -7.2792 -7.2792 -7.2234 -7.2234 -7.2057 -7.2057 -7.1558 -7.1558 -5.5323 -5.5323 -5.5002 -5.5002 1.8464 1.8464 1.9966 1.9966 2.4681 2.4681 2.5787 2.5787 2.6595 2.6595 2.7087 2.7087 2.9410 2.9410 3.0528 3.0528 3.3499 3.3499 3.4761 3.4761 3.9123 3.9123 4.2274 4.2274 4.6959 4.6959 4.7861 4.7861 4.9333 4.9333 5.1594 5.1594 9.2727 9.2727 9.3051 9.3051 9.5693 9.5693 9.9750 9.9750 12.2193 12.2193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1985 ( 5514 PWs) bands (ev): -23.7345 -23.7345 -23.7323 -23.7323 -7.5009 -7.5009 -7.4951 -7.4951 -7.2826 -7.2826 -7.2218 -7.2218 -7.2103 -7.2103 -7.1570 -7.1570 -5.5153 -5.5153 -5.4985 -5.4985 1.8349 1.8349 1.9896 1.9896 2.4996 2.4996 2.5896 2.5896 2.6736 2.6736 2.7058 2.7058 2.9493 2.9493 3.0622 3.0622 3.3500 3.3500 3.4764 3.4764 3.8011 3.8011 4.0825 4.0825 4.7037 4.7037 4.7786 4.7786 4.9234 4.9234 5.1632 5.1632 9.5891 9.5891 9.8224 9.8224 10.0359 10.0359 10.6573 10.6573 11.2270 11.2270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.1985 ( 5511 PWs) bands (ev): -23.7469 -23.7469 -23.7278 -23.7278 -7.5209 -7.5209 -7.4588 -7.4588 -7.2649 -7.2649 -7.2301 -7.2301 -7.1732 -7.1732 -7.1381 -7.1381 -5.6593 -5.6593 -5.5134 -5.5134 1.9123 1.9123 1.9761 1.9761 2.0351 2.0351 2.1834 2.1834 2.3624 2.3624 2.7598 2.7598 2.9889 2.9889 3.2535 3.2535 3.5273 3.5273 3.7078 3.7078 3.8016 3.8016 4.1658 4.1658 5.2505 5.2505 5.6207 5.6207 5.9087 5.9087 6.2831 6.2831 8.3324 8.3324 9.2260 9.2260 10.1706 10.1706 10.5706 10.5706 10.8115 10.8115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4000 0.1985 ( 5520 PWs) bands (ev): -23.7394 -23.7394 -23.7321 -23.7321 -7.5570 -7.5570 -7.5223 -7.5223 -7.2774 -7.2774 -7.2501 -7.2501 -7.1638 -7.1638 -7.1408 -7.1408 -5.4964 -5.4964 -5.4401 -5.4401 2.1491 2.1491 2.2314 2.2314 2.3010 2.3010 2.4156 2.4156 2.5665 2.5665 2.6670 2.6670 2.7791 2.7791 3.0113 3.0113 3.1792 3.1792 3.3445 3.3445 3.3951 3.3951 3.4674 3.4674 5.4922 5.4922 5.6485 5.6485 5.6842 5.6842 5.9894 5.9894 8.5822 8.5822 8.8978 8.8978 10.5482 10.5482 10.7063 10.7063 11.5697 11.5697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.0000 ( 5519 PWs) bands (ev): -23.7443 -23.7443 -23.7286 -23.7286 -7.5115 -7.5115 -7.4671 -7.4671 -7.2734 -7.2734 -7.2390 -7.2390 -7.1878 -7.1878 -7.1364 -7.1364 -5.6666 -5.6666 -5.4569 -5.4569 1.8707 1.8707 2.0800 2.0800 2.1858 2.1858 2.3493 2.3493 2.4993 2.4993 2.7084 2.7084 2.9243 2.9243 3.2255 3.2255 3.3601 3.3601 3.5529 3.5529 3.7272 3.7272 4.3626 4.3626 4.8336 4.8336 5.6098 5.6098 5.6741 5.6741 5.8003 5.8003 8.3774 8.3774 9.9293 9.9293 10.3525 10.3525 10.5192 10.5192 10.5553 10.5553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.1985 ( 5499 PWs) bands (ev): -23.7441 -23.7441 -23.7287 -23.7287 -7.5202 -7.5202 -7.4738 -7.4738 -7.2814 -7.2814 -7.2358 -7.2358 -7.1819 -7.1819 -7.1375 -7.1375 -5.6045 -5.6045 -5.4873 -5.4873 1.8481 1.8481 2.0884 2.0884 2.1620 2.1620 2.3433 2.3433 2.4891 2.4891 2.7062 2.7062 2.9040 2.9040 3.2224 3.2224 3.3526 3.3526 3.5415 3.5415 3.6797 3.6797 4.2819 4.2819 4.8334 4.8334 5.5853 5.5853 5.7369 5.7369 5.8911 5.8911 8.8337 8.8337 9.7969 9.7969 10.2689 10.2689 10.4880 10.4880 10.9724 10.9724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.1985 ( 5499 PWs) bands (ev): -23.7441 -23.7441 -23.7287 -23.7287 -7.5202 -7.5202 -7.4738 -7.4738 -7.2814 -7.2814 -7.2358 -7.2358 -7.1819 -7.1819 -7.1375 -7.1375 -5.6045 -5.6045 -5.4873 -5.4873 1.8481 1.8481 2.0884 2.0884 2.1620 2.1620 2.3433 2.3433 2.4891 2.4891 2.7062 2.7062 2.9040 2.9040 3.2224 3.2224 3.3526 3.3526 3.5415 3.5415 3.6797 3.6797 4.2819 4.2819 4.8334 4.8334 5.5853 5.5853 5.7369 5.7369 5.8911 5.8911 8.8337 8.8337 9.7969 9.7969 10.2689 10.2689 10.4880 10.4880 10.9724 10.9724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 5529 PWs) bands (ev): -23.7379 -23.7379 -23.7319 -23.7319 -7.5225 -7.5225 -7.5061 -7.5061 -7.2881 -7.2881 -7.2333 -7.2333 -7.1937 -7.1937 -7.1428 -7.1428 -5.5334 -5.5334 -5.4548 -5.4548 1.9340 1.9340 2.2306 2.2306 2.3859 2.3859 2.4633 2.4633 2.5921 2.5921 2.6824 2.6824 2.9721 2.9721 3.1165 3.1165 3.1605 3.1605 3.3932 3.3932 3.4913 3.4913 3.7889 3.7889 5.0702 5.0702 5.1959 5.1959 5.4591 5.4591 5.5987 5.5987 9.1612 9.1612 9.3956 9.3956 9.8498 9.8498 10.3486 10.3486 11.2028 11.2028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4000 0.1985 ( 5517 PWs) bands (ev): -23.7378 -23.7378 -23.7319 -23.7319 -7.5294 -7.5294 -7.5099 -7.5099 -7.2910 -7.2910 -7.2368 -7.2368 -7.1883 -7.1883 -7.1414 -7.1414 -5.5043 -5.5043 -5.4598 -5.4598 1.9203 1.9203 2.2249 2.2249 2.3941 2.3941 2.4740 2.4740 2.5857 2.5857 2.6759 2.6759 2.9404 2.9404 3.0803 3.0803 3.1607 3.1607 3.3869 3.3869 3.4351 3.4351 3.7199 3.7199 5.0989 5.0989 5.2660 5.2660 5.4899 5.4899 5.6523 5.6523 9.1551 9.1551 9.3150 9.3150 10.2902 10.2902 10.7512 10.7512 11.3696 11.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.1985 ( 5517 PWs) bands (ev): -23.7378 -23.7378 -23.7319 -23.7319 -7.5294 -7.5294 -7.5099 -7.5099 -7.2910 -7.2910 -7.2368 -7.2368 -7.1883 -7.1883 -7.1414 -7.1414 -5.5043 -5.5043 -5.4598 -5.4598 1.9203 1.9203 2.2249 2.2249 2.3941 2.3941 2.4740 2.4740 2.5857 2.5857 2.6759 2.6759 2.9404 2.9404 3.0803 3.0803 3.1607 3.1607 3.3869 3.3869 3.4351 3.4351 3.7199 3.7199 5.0989 5.0989 5.2660 5.2660 5.4899 5.4899 5.6523 5.6523 9.1551 9.1551 9.3149 9.3149 10.2902 10.2902 10.7512 10.7512 11.3696 11.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.1985 ( 5517 PWs) bands (ev): -23.7378 -23.7378 -23.7319 -23.7319 -7.5294 -7.5294 -7.5099 -7.5099 -7.2910 -7.2910 -7.2368 -7.2368 -7.1883 -7.1883 -7.1414 -7.1414 -5.5043 -5.5043 -5.4598 -5.4598 1.9203 1.9203 2.2249 2.2249 2.3941 2.3941 2.4740 2.4740 2.5857 2.5857 2.6759 2.6759 2.9404 2.9404 3.0803 3.0803 3.1607 3.1607 3.3869 3.3869 3.4351 3.4351 3.7199 3.7199 5.0989 5.0989 5.2660 5.2660 5.4899 5.4899 5.6523 5.6523 9.1551 9.1551 9.3150 9.3150 10.2902 10.2902 10.7512 10.7512 11.3696 11.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.0000 ( 5507 PWs) bands (ev): -23.7345 -23.7345 -23.7322 -23.7322 -7.5004 -7.5004 -7.4940 -7.4940 -7.2792 -7.2792 -7.2234 -7.2234 -7.2057 -7.2057 -7.1558 -7.1558 -5.5323 -5.5323 -5.5002 -5.5002 1.8464 1.8464 1.9966 1.9966 2.4681 2.4681 2.5787 2.5787 2.6595 2.6595 2.7087 2.7087 2.9410 2.9410 3.0528 3.0528 3.3499 3.3499 3.4761 3.4761 3.9123 3.9123 4.2274 4.2274 4.6959 4.6959 4.7861 4.7861 4.9333 4.9333 5.1594 5.1594 9.2727 9.2727 9.3051 9.3051 9.5693 9.5693 9.9750 9.9750 12.2193 12.2193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.1985 ( 5514 PWs) bands (ev): -23.7345 -23.7345 -23.7323 -23.7323 -7.5009 -7.5009 -7.4951 -7.4951 -7.2826 -7.2826 -7.2218 -7.2218 -7.2103 -7.2103 -7.1570 -7.1570 -5.5153 -5.5153 -5.4985 -5.4985 1.8349 1.8349 1.9896 1.9896 2.4996 2.4996 2.5896 2.5896 2.6736 2.6736 2.7058 2.7058 2.9493 2.9493 3.0622 3.0622 3.3500 3.3500 3.4764 3.4764 3.8011 3.8011 4.0825 4.0825 4.7037 4.7037 4.7786 4.7786 4.9234 4.9234 5.1632 5.1632 9.5890 9.5890 9.8224 9.8224 10.0359 10.0359 10.6573 10.6573 11.2270 11.2270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.1985 ( 5514 PWs) bands (ev): -23.7345 -23.7345 -23.7323 -23.7323 -7.5009 -7.5009 -7.4951 -7.4951 -7.2826 -7.2826 -7.2218 -7.2218 -7.2103 -7.2103 -7.1570 -7.1570 -5.5153 -5.5153 -5.4985 -5.4985 1.8349 1.8349 1.9896 1.9896 2.4996 2.4996 2.5896 2.5896 2.6736 2.6736 2.7058 2.7058 2.9493 2.9493 3.0622 3.0622 3.3500 3.3500 3.4764 3.4764 3.8011 3.8011 4.0825 4.0825 4.7037 4.7037 4.7786 4.7786 4.9234 4.9234 5.1632 5.1632 9.5891 9.5891 9.8224 9.8224 10.0359 10.0359 10.6573 10.6573 11.2270 11.2270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7079 ev ! total energy = -328.07621677 Ry Harris-Foulkes estimate = -328.07621676 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.42661562 Ry hartree contribution = 89.52453737 Ry xc contribution = -80.30219254 Ry ewald contribution = -221.87194597 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KAgSe.save init_run : 1.42s CPU 1.51s WALL ( 1 calls) electrons : 31.95s CPU 32.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.14s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 26.58s CPU 27.02s WALL ( 9 calls) sum_band : 4.57s CPU 4.62s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.79s CPU 0.82s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.11s WALL ( 456 calls) cegterg : 25.04s CPU 25.43s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.98s WALL ( 216 calls) addusdens : 0.61s CPU 0.61s WALL ( 9 calls) Called by *egterg: h_psi : 15.52s CPU 15.87s WALL ( 933 calls) s_psi : 1.25s CPU 1.24s WALL ( 933 calls) g_psi : 0.05s CPU 0.05s WALL ( 693 calls) cdiaghg : 6.12s CPU 6.27s WALL ( 885 calls) cegterg:over : 1.08s CPU 1.02s WALL ( 693 calls) cegterg:upda : 0.82s CPU 0.81s WALL ( 693 calls) cegterg:last : 0.24s CPU 0.28s WALL ( 216 calls) cdiaghg:chol : 0.38s CPU 0.37s WALL ( 885 calls) cdiaghg:inve : 0.20s CPU 0.23s WALL ( 885 calls) cdiaghg:para : 0.29s CPU 0.39s WALL ( 1770 calls) Called by h_psi: h_psi:vloc : 12.72s CPU 13.05s WALL ( 933 calls) h_psi:vnl : 2.72s CPU 2.75s WALL ( 933 calls) add_vuspsi : 1.39s CPU 1.43s WALL ( 933 calls) General routines calbec : 1.74s CPU 1.75s WALL ( 1149 calls) fft : 0.05s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 14.04s CPU 14.31s WALL ( 177440 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 5.41s CPU 5.65s WALL ( 177785 calls) PWSCF : 37.03s CPU 38.78s WALL This run was terminated on: 18:21:40 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=