Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:24: 7 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 37 26 7 2512 1498 227 Max 39 27 8 2519 1520 234 Sum 1353 949 277 90549 54449 8305 bravais-lattice index = 14 lattice parameter (alat) = 8.0712 a.u. unit-cell volume = 1292.2094 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 8.071209 celldm(2)= 1.000000 celldm(3)= 2.457634 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 2.457634 ) 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 0.406895 ) PseudoPot. # 1 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. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Ag 11.00 107.86820 Ag( 1.00) Sb 5.00 121.76000 Sb( 1.00) Y 11.00 88.90590 Y( 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 0.1356318), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1356318), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1356318), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1356318), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1356318), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1356318), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1356318), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1356318), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1356318), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1356318), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1356318), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1356318), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1356318), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1356318), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1356318), 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: 90549 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 54449 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 430, 76) NL pseudopotentials 0.89 Mb ( 215, 272) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2514) G-vector shells 0.01 Mb ( 1197) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 430, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 63.98873, renormalised to 64.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.74E-05, avg # of iterations = 6.6 total cpu time spent up to now is 20.9 secs total energy = -415.59769348 Ry Harris-Foulkes estimate = -415.63183663 Ry estimated scf accuracy < 0.06864222 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.0 total cpu time spent up to now is 27.9 secs total energy = -415.58435893 Ry Harris-Foulkes estimate = -415.63959519 Ry estimated scf accuracy < 0.12317328 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.3 total cpu time spent up to now is 34.6 secs total energy = -415.59843543 Ry Harris-Foulkes estimate = -415.63092992 Ry estimated scf accuracy < 0.12468737 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.5 total cpu time spent up to now is 40.3 secs total energy = -415.61453666 Ry Harris-Foulkes estimate = -415.62110670 Ry estimated scf accuracy < 0.02323092 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 2.4 total cpu time spent up to now is 45.4 secs total energy = -415.61772620 Ry Harris-Foulkes estimate = -415.61778848 Ry estimated scf accuracy < 0.00016729 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 6.5 total cpu time spent up to now is 55.5 secs total energy = -415.61787518 Ry Harris-Foulkes estimate = -415.61788662 Ry estimated scf accuracy < 0.00003174 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 3.1 total cpu time spent up to now is 61.0 secs total energy = -415.61788154 Ry Harris-Foulkes estimate = -415.61788320 Ry estimated scf accuracy < 0.00000383 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 2.9 total cpu time spent up to now is 66.8 secs total energy = -415.61788256 Ry Harris-Foulkes estimate = -415.61788254 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 3.6 total cpu time spent up to now is 73.7 secs total energy = -415.61788266 Ry Harris-Foulkes estimate = -415.61788265 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-11, avg # of iterations = 3.1 total cpu time spent up to now is 79.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6835 PWs) bands (ev): -32.6823 -32.6823 -32.6821 -32.6821 -13.6801 -13.6801 -13.6761 -13.6761 -12.2713 -12.2713 -12.2614 -12.2614 -12.2192 -12.2192 -12.2178 -12.2178 -1.7719 -1.7719 -0.0548 -0.0548 0.3028 0.3028 4.1740 4.1740 4.2951 4.2951 4.2971 4.2971 4.4705 4.4705 4.5639 4.5639 4.7419 4.7419 5.5989 5.5989 5.7538 5.7538 5.8357 5.8357 6.2919 6.2919 6.3523 6.3523 6.4759 6.4759 6.5846 6.5846 6.8639 6.8639 7.0143 7.0143 8.6410 8.6410 8.9019 8.9019 8.9364 8.9364 9.2285 9.2285 10.3147 10.3147 10.6255 10.6255 10.6933 10.6933 11.9728 11.9728 12.0985 12.0985 12.1636 12.1636 12.3606 12.3606 12.3865 12.3865 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 0.0000 0.0000 0.0000 0.0000 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 0.1356 ( 6851 PWs) bands (ev): -32.6822 -32.6822 -32.6822 -32.6822 -13.6798 -13.6798 -13.6764 -13.6764 -12.2705 -12.2705 -12.2623 -12.2623 -12.2192 -12.2192 -12.2178 -12.2178 -1.7547 -1.7547 -0.2290 -0.2290 0.4899 0.4899 4.1285 4.1285 4.2999 4.2999 4.3429 4.3429 4.4704 4.4704 4.5627 4.5627 4.7521 4.7521 5.4597 5.4597 5.7371 5.7371 5.8358 5.8358 5.8375 5.8375 6.3531 6.3531 6.5817 6.5817 6.8520 6.8520 7.0113 7.0113 7.4075 7.4075 8.6302 8.6302 8.7692 8.7692 8.8897 8.8897 9.0427 9.0427 10.3411 10.3411 10.5110 10.5110 10.6968 10.6968 12.0284 12.0284 12.0835 12.0835 12.1654 12.1654 12.3381 12.3381 12.4098 12.4098 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 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 6815 PWs) bands (ev): -32.6814 -32.6814 -32.6813 -32.6813 -13.6844 -13.6844 -13.6813 -13.6813 -12.2739 -12.2739 -12.2663 -12.2663 -12.2287 -12.2287 -12.2274 -12.2274 -1.4465 -1.4465 0.1534 0.1534 0.4725 0.4725 2.9641 2.9641 4.3694 4.3694 4.5155 4.5155 4.5563 4.5563 4.6187 4.6187 4.7960 4.7960 5.4415 5.4415 5.6086 5.6086 5.7202 5.7202 6.1889 6.1889 6.4214 6.4214 6.5211 6.5211 6.5641 6.5641 7.0941 7.0941 7.6721 7.6721 7.7706 7.7706 8.2218 8.2218 8.9162 8.9162 9.6757 9.6757 9.8242 9.8242 9.9777 9.9777 11.3325 11.3325 11.5311 11.5311 11.6472 11.6472 12.0175 12.0175 12.3440 12.3440 12.4933 12.4933 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 0.9278 0.9278 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 0.2000 0.1356 ( 6799 PWs) bands (ev): -32.6814 -32.6814 -32.6813 -32.6813 -13.6842 -13.6842 -13.6815 -13.6815 -12.2733 -12.2733 -12.2669 -12.2669 -12.2288 -12.2288 -12.2273 -12.2273 -1.4317 -1.4317 0.0069 0.0069 0.6236 0.6236 2.9620 2.9620 4.3645 4.3645 4.5209 4.5209 4.5576 4.5576 4.6179 4.6179 4.8137 4.8137 5.4226 5.4226 5.5979 5.5979 5.7382 5.7382 5.9385 5.9385 6.2241 6.2241 6.4509 6.4509 7.0848 7.0848 7.2341 7.2341 7.5270 7.5270 7.8116 7.8116 8.7720 8.7720 8.8794 8.8794 8.9660 8.9660 9.7108 9.7108 9.9583 9.9583 11.4953 11.4953 11.5998 11.5998 11.6538 11.6538 11.8968 11.8968 12.1691 12.1691 12.6228 12.6228 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 0.9816 0.9816 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 0.4000-0.0000 ( 6826 PWs) bands (ev): -32.6801 -32.6801 -32.6800 -32.6800 -13.6915 -13.6915 -13.6904 -13.6904 -12.2867 -12.2867 -12.2845 -12.2845 -12.2338 -12.2338 -12.2326 -12.2326 -0.4964 -0.4964 0.6057 0.6057 0.6881 0.6881 1.1059 1.1059 4.6285 4.6285 4.8105 4.8105 4.8491 4.8491 4.8970 4.8970 5.0537 5.0537 5.2095 5.2095 5.3738 5.3738 5.5655 5.5655 5.7289 5.7289 5.9076 5.9076 5.9794 5.9794 6.1653 6.1653 7.7162 7.7162 7.9432 7.9432 8.0755 8.0755 8.6838 8.6838 8.9785 8.9785 9.0089 9.0089 9.1151 9.1151 9.2822 9.2822 10.1347 10.1347 10.6333 10.6333 11.7679 11.7679 12.4785 12.4785 12.5994 12.5994 12.8152 12.8152 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 0.0001 0.0001 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 0.1356 ( 6800 PWs) bands (ev): -32.6801 -32.6801 -32.6800 -32.6800 -13.6915 -13.6915 -13.6905 -13.6905 -12.2865 -12.2865 -12.2846 -12.2846 -12.2337 -12.2337 -12.2327 -12.2327 -0.4859 -0.4859 0.5073 0.5073 0.7903 0.7903 1.0838 1.0838 4.5734 4.5734 4.8109 4.8109 4.8852 4.8852 4.9411 4.9411 5.1199 5.1199 5.1884 5.1884 5.3613 5.3613 5.6392 5.6392 5.7499 5.7499 5.9107 5.9107 6.0329 6.0329 6.3305 6.3305 6.8429 6.8429 7.7766 7.7766 8.1407 8.1407 8.7087 8.7087 8.7873 8.7873 9.2725 9.2725 9.5408 9.5408 9.9266 9.9266 10.1993 10.1993 10.7064 10.7064 11.4535 11.4535 12.2978 12.2978 12.4056 12.4056 12.5569 12.5569 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 0.9982 0.9982 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 0.2000-0.0000 ( 6806 PWs) bands (ev): -32.6806 -32.6806 -32.6805 -32.6805 -13.6886 -13.6886 -13.6860 -13.6860 -12.2724 -12.2724 -12.2661 -12.2661 -12.2417 -12.2417 -12.2410 -12.2410 -1.1298 -1.1298 0.3296 0.3296 0.5992 0.5992 2.5814 2.5814 4.4020 4.4020 4.5560 4.5560 4.6120 4.6120 4.8932 4.8932 4.9459 4.9459 5.3712 5.3712 5.4729 5.4729 5.7182 5.7182 5.7778 5.7778 5.9832 5.9832 6.1593 6.1593 6.4973 6.4973 6.5947 6.5947 7.8689 7.8689 8.1024 8.1024 8.1718 8.1718 8.7230 8.7230 9.5312 9.5312 9.8156 9.8156 9.9191 9.9191 10.1909 10.1909 11.1701 11.1701 11.9075 11.9075 11.9509 11.9509 12.6809 12.6809 13.0216 13.0216 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 0.9989 0.9989 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 0.2000 0.1356 ( 6811 PWs) bands (ev): -32.6806 -32.6806 -32.6805 -32.6805 -13.6884 -13.6884 -13.6862 -13.6862 -12.2719 -12.2719 -12.2666 -12.2666 -12.2418 -12.2418 -12.2409 -12.2409 -1.1171 -1.1171 0.2047 0.2047 0.7245 0.7245 2.5818 2.5818 4.3914 4.3914 4.4795 4.4795 4.6907 4.6907 4.8882 4.8882 4.9704 4.9704 5.3587 5.3587 5.4767 5.4767 5.6242 5.6242 5.7995 5.7995 5.9907 5.9907 6.1432 6.1432 6.1803 6.1803 7.3198 7.3198 7.5811 7.5811 8.0181 8.0181 8.4543 8.4543 8.9436 8.9436 9.1581 9.1581 9.4909 9.4909 9.7830 9.7830 9.9930 9.9930 11.4146 11.4146 12.1689 12.1689 12.4317 12.4317 12.6124 12.6124 12.9388 12.9388 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 0.8068 0.8068 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 ( 6798 PWs) bands (ev): -32.6792 -32.6792 -32.6791 -32.6791 -13.6953 -13.6953 -13.6942 -13.6942 -12.2818 -12.2818 -12.2800 -12.2800 -12.2498 -12.2498 -12.2485 -12.2485 -0.2156 -0.2156 0.7000 0.7000 0.7549 0.7549 1.2625 1.2625 4.4582 4.4582 4.7672 4.7672 4.8827 4.8827 4.9988 4.9988 5.1478 5.1478 5.2849 5.2849 5.4543 5.4543 5.5425 5.5425 5.6604 5.6604 5.8558 5.8558 6.1024 6.1024 6.1934 6.1934 6.4100 6.4100 7.4502 7.4502 7.7746 7.7746 7.8724 7.8724 8.1806 8.1806 8.5548 8.5548 9.0661 9.0661 9.4857 9.4857 11.3308 11.3308 12.0284 12.0284 12.1765 12.1765 12.3626 12.3626 12.4398 12.4398 12.8653 12.8653 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 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 0.4000 0.1356 ( 6817 PWs) bands (ev): -32.6792 -32.6792 -32.6791 -32.6791 -13.6953 -13.6953 -13.6943 -13.6943 -12.2817 -12.2817 -12.2801 -12.2801 -12.2498 -12.2498 -12.2485 -12.2485 -0.2063 -0.2063 0.6068 0.6068 0.8476 0.8476 1.2514 1.2514 4.4379 4.4379 4.7390 4.7390 4.8889 4.8889 4.9895 4.9895 5.1782 5.1782 5.3187 5.3187 5.4901 5.4901 5.5510 5.5510 5.6435 5.6435 5.8197 5.8197 6.0147 6.0147 6.3732 6.3732 6.6812 6.6812 7.0568 7.0568 7.4669 7.4669 7.9696 7.9696 8.2712 8.2712 8.3926 8.3926 9.3106 9.3106 9.7207 9.7207 11.1272 11.1272 11.8092 11.8092 11.9920 11.9920 12.5063 12.5063 12.7418 12.7418 12.8878 12.8878 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 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 0.4000-0.0000 ( 6814 PWs) bands (ev): -32.6777 -32.6777 -32.6777 -32.6777 -13.7017 -13.7017 -13.7010 -13.7010 -12.2759 -12.2759 -12.2753 -12.2753 -12.2727 -12.2727 -12.2711 -12.2711 0.5151 0.5151 0.8465 0.8465 0.8947 0.8947 1.3280 1.3280 4.3941 4.3941 4.5856 4.5856 4.6137 4.6137 4.8122 4.8122 5.0532 5.0532 5.1218 5.1218 5.3461 5.3461 5.5487 5.5487 5.6323 5.6323 5.7360 5.7360 5.8614 5.8614 6.0226 6.0226 6.7197 6.7197 6.9555 6.9555 7.3012 7.3012 7.7431 7.7431 7.8957 7.8957 8.2729 8.2729 8.5462 8.5462 8.6861 8.6861 11.8790 11.8790 12.3667 12.3667 12.4846 12.4846 12.6233 12.6233 13.2070 13.2070 13.2489 13.2493 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 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 0.4000 0.1356 ( 6791 PWs) bands (ev): -32.6777 -32.6777 -32.6777 -32.6777 -13.7016 -13.7016 -13.7010 -13.7010 -12.2759 -12.2759 -12.2753 -12.2753 -12.2726 -12.2726 -12.2712 -12.2712 0.5236 0.5236 0.7940 0.7940 0.9406 0.9406 1.3279 1.3279 4.3572 4.3572 4.6089 4.6089 4.6677 4.6677 4.8207 4.8207 5.0449 5.0449 5.0941 5.0941 5.3078 5.3078 5.5095 5.5095 5.6271 5.6271 5.7038 5.7038 5.8544 5.8544 6.0201 6.0201 6.8641 6.8641 7.1072 7.1072 7.4042 7.4042 7.5881 7.5881 7.7751 7.7751 8.2560 8.2560 8.3171 8.3171 9.0035 9.0035 11.7320 11.7320 11.9794 11.9794 12.3250 12.3250 12.6688 12.6688 13.1823 13.1823 13.2988 13.2989 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 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 = 0.0000-0.2000 0.1356 ( 6799 PWs) bands (ev): -32.6814 -32.6814 -32.6813 -32.6813 -13.6842 -13.6842 -13.6815 -13.6815 -12.2733 -12.2733 -12.2669 -12.2669 -12.2288 -12.2288 -12.2273 -12.2273 -1.4317 -1.4317 0.0069 0.0069 0.6236 0.6236 2.9620 2.9620 4.3645 4.3645 4.5209 4.5209 4.5576 4.5576 4.6179 4.6179 4.8137 4.8137 5.4226 5.4226 5.5979 5.5979 5.7382 5.7382 5.9385 5.9385 6.2241 6.2241 6.4509 6.4509 7.0848 7.0848 7.2341 7.2341 7.5270 7.5270 7.8116 7.8116 8.7720 8.7720 8.8794 8.8794 8.9660 8.9660 9.7108 9.7108 9.9583 9.9583 11.4953 11.4953 11.5998 11.5998 11.6538 11.6538 11.8968 11.8968 12.1691 12.1691 12.6228 12.6228 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 0.9816 0.9816 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 = 0.0000-0.4000 0.1356 ( 6800 PWs) bands (ev): -32.6801 -32.6801 -32.6800 -32.6800 -13.6915 -13.6915 -13.6905 -13.6905 -12.2865 -12.2865 -12.2846 -12.2846 -12.2337 -12.2337 -12.2327 -12.2327 -0.4859 -0.4859 0.5073 0.5073 0.7903 0.7903 1.0838 1.0838 4.5734 4.5734 4.8109 4.8109 4.8852 4.8852 4.9411 4.9411 5.1199 5.1199 5.1884 5.1884 5.3613 5.3613 5.6392 5.6392 5.7499 5.7499 5.9107 5.9107 6.0329 6.0329 6.3305 6.3305 6.8429 6.8429 7.7766 7.7766 8.1407 8.1407 8.7087 8.7087 8.7873 8.7873 9.2725 9.2725 9.5408 9.5408 9.9266 9.9266 10.1993 10.1993 10.7064 10.7064 11.4535 11.4535 12.2978 12.2978 12.4056 12.4056 12.5569 12.5569 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 0.9982 0.9982 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 = 0.2000-0.2000 0.0000 ( 6806 PWs) bands (ev): -32.6806 -32.6806 -32.6805 -32.6805 -13.6886 -13.6886 -13.6860 -13.6860 -12.2724 -12.2724 -12.2661 -12.2661 -12.2417 -12.2417 -12.2410 -12.2410 -1.1298 -1.1298 0.3296 0.3296 0.5992 0.5992 2.5814 2.5814 4.4020 4.4020 4.5560 4.5560 4.6120 4.6120 4.8932 4.8932 4.9459 4.9459 5.3712 5.3712 5.4729 5.4729 5.7182 5.7182 5.7778 5.7778 5.9832 5.9832 6.1593 6.1593 6.4973 6.4973 6.5947 6.5947 7.8689 7.8689 8.1024 8.1024 8.1718 8.1718 8.7230 8.7230 9.5312 9.5312 9.8156 9.8156 9.9191 9.9191 10.1909 10.1909 11.1701 11.1701 11.9075 11.9075 11.9509 11.9509 12.6809 12.6809 13.0216 13.0217 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 0.9989 0.9989 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 = 0.2000-0.2000 0.1356 ( 6811 PWs) bands (ev): -32.6806 -32.6806 -32.6805 -32.6805 -13.6884 -13.6884 -13.6862 -13.6862 -12.2719 -12.2719 -12.2666 -12.2666 -12.2418 -12.2418 -12.2409 -12.2409 -1.1171 -1.1171 0.2047 0.2047 0.7245 0.7245 2.5818 2.5818 4.3914 4.3914 4.4795 4.4795 4.6907 4.6907 4.8882 4.8882 4.9704 4.9704 5.3587 5.3587 5.4767 5.4767 5.6242 5.6242 5.7995 5.7995 5.9907 5.9907 6.1432 6.1432 6.1803 6.1803 7.3198 7.3198 7.5811 7.5811 8.0181 8.0181 8.4543 8.4543 8.9436 8.9436 9.1581 9.1581 9.4909 9.4909 9.7830 9.7830 9.9930 9.9930 11.4146 11.4146 12.1689 12.1689 12.4317 12.4317 12.6124 12.6124 12.9388 12.9388 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 0.8068 0.8068 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 0.1356 ( 6811 PWs) bands (ev): -32.6806 -32.6806 -32.6805 -32.6805 -13.6884 -13.6884 -13.6862 -13.6862 -12.2719 -12.2719 -12.2666 -12.2666 -12.2418 -12.2418 -12.2409 -12.2409 -1.1171 -1.1171 0.2047 0.2047 0.7245 0.7245 2.5818 2.5818 4.3914 4.3914 4.4795 4.4795 4.6907 4.6907 4.8882 4.8882 4.9704 4.9704 5.3587 5.3587 5.4767 5.4767 5.6242 5.6242 5.7995 5.7995 5.9907 5.9907 6.1432 6.1432 6.1803 6.1803 7.3198 7.3198 7.5811 7.5811 8.0181 8.0181 8.4543 8.4543 8.9436 8.9436 9.1581 9.1581 9.4909 9.4909 9.7830 9.7830 9.9930 9.9930 11.4146 11.4146 12.1689 12.1689 12.4317 12.4317 12.6124 12.6124 12.9388 12.9388 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 0.8068 0.8068 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 ( 6798 PWs) bands (ev): -32.6792 -32.6792 -32.6791 -32.6791 -13.6953 -13.6953 -13.6942 -13.6942 -12.2818 -12.2818 -12.2800 -12.2800 -12.2498 -12.2498 -12.2485 -12.2485 -0.2156 -0.2156 0.7000 0.7000 0.7549 0.7549 1.2625 1.2625 4.4582 4.4582 4.7672 4.7672 4.8827 4.8827 4.9988 4.9988 5.1478 5.1478 5.2849 5.2849 5.4543 5.4543 5.5425 5.5425 5.6604 5.6604 5.8558 5.8558 6.1024 6.1024 6.1934 6.1934 6.4100 6.4100 7.4502 7.4502 7.7746 7.7746 7.8724 7.8724 8.1806 8.1806 8.5548 8.5548 9.0661 9.0661 9.4857 9.4857 11.3308 11.3308 12.0284 12.0284 12.1765 12.1765 12.3626 12.3626 12.4398 12.4398 12.8653 12.8653 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 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 =-0.2000-0.4000 0.1356 ( 6817 PWs) bands (ev): -32.6792 -32.6792 -32.6791 -32.6791 -13.6953 -13.6953 -13.6943 -13.6943 -12.2817 -12.2817 -12.2801 -12.2801 -12.2498 -12.2498 -12.2485 -12.2485 -0.2063 -0.2063 0.6068 0.6068 0.8476 0.8476 1.2514 1.2514 4.4379 4.4379 4.7390 4.7390 4.8889 4.8889 4.9895 4.9895 5.1782 5.1782 5.3187 5.3187 5.4901 5.4901 5.5510 5.5510 5.6435 5.6435 5.8197 5.8197 6.0147 6.0147 6.3732 6.3732 6.6812 6.6812 7.0568 7.0568 7.4669 7.4669 7.9696 7.9696 8.2712 8.2712 8.3926 8.3926 9.3106 9.3106 9.7207 9.7207 11.1272 11.1272 11.8092 11.8092 11.9920 11.9920 12.5063 12.5063 12.7418 12.7418 12.8878 12.8878 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 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 = 0.4000-0.2000 0.1356 ( 6817 PWs) bands (ev): -32.6792 -32.6792 -32.6791 -32.6791 -13.6953 -13.6953 -13.6943 -13.6943 -12.2817 -12.2817 -12.2801 -12.2801 -12.2498 -12.2498 -12.2485 -12.2485 -0.2063 -0.2063 0.6068 0.6068 0.8476 0.8476 1.2514 1.2514 4.4379 4.4379 4.7390 4.7390 4.8889 4.8889 4.9895 4.9895 5.1782 5.1782 5.3187 5.3187 5.4901 5.4901 5.5510 5.5510 5.6435 5.6435 5.8197 5.8197 6.0147 6.0147 6.3732 6.3732 6.6812 6.6812 7.0568 7.0568 7.4669 7.4669 7.9696 7.9696 8.2712 8.2712 8.3926 8.3926 9.3106 9.3106 9.7207 9.7207 11.1272 11.1272 11.8092 11.8092 11.9920 11.9920 12.5063 12.5063 12.7418 12.7418 12.8878 12.8878 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 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 0.2000 0.1356 ( 6817 PWs) bands (ev): -32.6792 -32.6792 -32.6791 -32.6791 -13.6953 -13.6953 -13.6943 -13.6943 -12.2817 -12.2817 -12.2801 -12.2801 -12.2498 -12.2498 -12.2485 -12.2485 -0.2063 -0.2063 0.6068 0.6068 0.8476 0.8476 1.2514 1.2514 4.4379 4.4379 4.7390 4.7390 4.8889 4.8889 4.9895 4.9895 5.1782 5.1782 5.3187 5.3187 5.4901 5.4901 5.5510 5.5510 5.6435 5.6435 5.8197 5.8197 6.0147 6.0147 6.3732 6.3732 6.6812 6.6812 7.0568 7.0568 7.4669 7.4669 7.9696 7.9696 8.2712 8.2712 8.3926 8.3926 9.3106 9.3106 9.7207 9.7207 11.1272 11.1272 11.8092 11.8092 11.9920 11.9920 12.5063 12.5063 12.7418 12.7418 12.8878 12.8878 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 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 = 0.4000-0.4000 0.0000 ( 6814 PWs) bands (ev): -32.6777 -32.6777 -32.6777 -32.6777 -13.7017 -13.7017 -13.7010 -13.7010 -12.2759 -12.2759 -12.2753 -12.2753 -12.2727 -12.2727 -12.2711 -12.2711 0.5151 0.5151 0.8465 0.8465 0.8947 0.8947 1.3280 1.3280 4.3941 4.3941 4.5856 4.5856 4.6137 4.6137 4.8122 4.8122 5.0532 5.0532 5.1218 5.1218 5.3461 5.3461 5.5487 5.5487 5.6323 5.6323 5.7360 5.7360 5.8614 5.8614 6.0226 6.0226 6.7197 6.7197 6.9555 6.9555 7.3012 7.3012 7.7431 7.7431 7.8957 7.8957 8.2729 8.2729 8.5462 8.5462 8.6861 8.6861 11.8790 11.8790 12.3667 12.3667 12.4846 12.4846 12.6233 12.6233 13.2070 13.2070 13.2489 13.2489 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 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 = 0.4000-0.4000 0.1356 ( 6791 PWs) bands (ev): -32.6777 -32.6777 -32.6777 -32.6777 -13.7016 -13.7016 -13.7010 -13.7010 -12.2759 -12.2759 -12.2753 -12.2753 -12.2726 -12.2726 -12.2712 -12.2712 0.5236 0.5236 0.7940 0.7940 0.9406 0.9406 1.3279 1.3279 4.3572 4.3572 4.6089 4.6089 4.6677 4.6677 4.8207 4.8207 5.0449 5.0449 5.0941 5.0941 5.3078 5.3078 5.5095 5.5095 5.6271 5.6271 5.7038 5.7038 5.8544 5.8544 6.0201 6.0201 6.8641 6.8641 7.1072 7.1072 7.4042 7.4042 7.5881 7.5881 7.7751 7.7751 8.2560 8.2560 8.3171 8.3171 9.0035 9.0035 11.7320 11.7320 11.9794 11.9794 12.3250 12.3250 12.6688 12.6688 13.1823 13.1823 13.2988 13.2989 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 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 0.4000 0.1356 ( 6791 PWs) bands (ev): -32.6777 -32.6777 -32.6777 -32.6777 -13.7016 -13.7016 -13.7010 -13.7010 -12.2759 -12.2759 -12.2753 -12.2753 -12.2726 -12.2726 -12.2712 -12.2712 0.5236 0.5236 0.7940 0.7940 0.9406 0.9406 1.3279 1.3279 4.3572 4.3572 4.6089 4.6089 4.6677 4.6677 4.8207 4.8207 5.0449 5.0449 5.0941 5.0941 5.3078 5.3078 5.5095 5.5095 5.6271 5.6271 5.7038 5.7038 5.8544 5.8544 6.0201 6.0201 6.8641 6.8641 7.1072 7.1072 7.4042 7.4042 7.5881 7.5881 7.7751 7.7751 8.2560 8.2560 8.3171 8.3171 9.0035 9.0035 11.7320 11.7320 11.9794 11.9794 12.3250 12.3250 12.6688 12.6688 13.1823 13.1823 13.2988 13.2988 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 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 10.0124 ev ! total energy = -415.61788267 Ry Harris-Foulkes estimate = -415.61788266 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.73256785 Ry hartree contribution = 103.44054676 Ry xc contribution = -129.87587999 Ry ewald contribution = -262.44982579 Ry smearing contrib. (-TS) = -0.00015580 Ry convergence has been achieved in 10 iterations Writing output data file YAgSb2.save init_run : 2.73s CPU 2.88s WALL ( 1 calls) electrons : 72.81s CPU 73.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.22s CPU 2.30s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 61.77s CPU 62.52s WALL ( 11 calls) sum_band : 9.40s CPU 9.51s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.65s CPU 1.67s WALL ( 11 calls) mix_rho : 0.05s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.30s WALL ( 552 calls) cegterg : 57.66s CPU 58.32s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.39s CPU 2.38s WALL ( 264 calls) addusdens : 1.14s CPU 1.15s WALL ( 11 calls) Called by *egterg: h_psi : 32.34s CPU 32.89s WALL ( 1314 calls) s_psi : 5.36s CPU 5.24s WALL ( 1314 calls) g_psi : 0.08s CPU 0.09s WALL ( 1026 calls) cdiaghg : 14.90s CPU 15.08s WALL ( 1266 calls) cegterg:over : 2.50s CPU 2.50s WALL ( 1026 calls) cegterg:upda : 2.18s CPU 2.23s WALL ( 1026 calls) cegterg:last : 0.64s CPU 0.64s WALL ( 264 calls) cdiaghg:chol : 0.82s CPU 0.90s WALL ( 1266 calls) cdiaghg:inve : 0.52s CPU 0.62s WALL ( 1266 calls) cdiaghg:para : 1.07s CPU 1.11s WALL ( 2532 calls) Called by h_psi: h_psi:vloc : 24.10s CPU 24.65s WALL ( 1314 calls) h_psi:vnl : 8.11s CPU 8.10s WALL ( 1314 calls) add_vuspsi : 4.38s CPU 4.50s WALL ( 1314 calls) General routines calbec : 4.90s CPU 4.80s WALL ( 1578 calls) fft : 0.10s CPU 0.11s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 26.42s CPU 27.08s WALL ( 275288 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 9.75s CPU 9.89s WALL ( 275711 calls) PWSCF : 1m20.37s CPU 1m22.86s WALL This run was terminated on: 18:25:30 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=