Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 1:31: 8 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 25 7 3426 1615 233 Max 43 26 8 3439 1638 240 Sum 3067 1867 511 247095 117203 16979 bravais-lattice index = 14 lattice parameter (alat) = 9.2975 a.u. unit-cell volume = 3431.6699 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 9.297452 celldm(2)= 1.704065 celldm(3)= 2.505691 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 1.704065 0.000000 ) a(3) = ( 0.000000 0.000000 2.505691 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.586832 -0.000000 ) b(3) = ( 0.000000 0.000000 0.399091 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 I 7.00 126.90450 I( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1330305), wk = 0.0444444 k( 3) = ( 0.0000000 0.1956107 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1956107 0.1330305), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1330305), wk = 0.0888889 k( 7) = ( 0.2000000 0.1956107 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1956107 0.1330305), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1330305), wk = 0.0888889 k( 11) = ( 0.4000000 0.1956107 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1956107 0.1330305), wk = 0.0888889 k( 13) = ( 0.0000000 0.1956107 -0.1330305), wk = 0.0444444 k( 14) = ( -0.2000000 0.1956107 -0.1330305), wk = 0.0888889 k( 15) = ( -0.4000000 0.1956107 -0.1330305), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 247095 G-vectors FFT dimensions: ( 48, 81, 125) Smooth grid: 117203 G-vectors FFT dimensions: ( 40, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 422, 116) NL pseudopotentials 1.31 Mb ( 211, 408) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.03 Mb ( 3435) G-vector shells 0.01 Mb ( 1739) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.99 Mb ( 422, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.96897, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 63.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 8.3 total cpu time spent up to now is 36.3 secs total energy = -549.39982151 Ry Harris-Foulkes estimate = -549.42694559 Ry estimated scf accuracy < 0.10918170 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 45.4 secs total energy = -549.41888583 Ry Harris-Foulkes estimate = -549.42153515 Ry estimated scf accuracy < 0.01102838 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 6.7 total cpu time spent up to now is 58.6 secs total energy = -549.42212715 Ry Harris-Foulkes estimate = -549.42156482 Ry estimated scf accuracy < 0.00105200 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 8.5 total cpu time spent up to now is 74.2 secs total energy = -549.42230372 Ry Harris-Foulkes estimate = -549.42231397 Ry estimated scf accuracy < 0.00005899 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-08, avg # of iterations = 2.3 total cpu time spent up to now is 83.7 secs total energy = -549.42231976 Ry Harris-Foulkes estimate = -549.42231742 Ry estimated scf accuracy < 0.00000432 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 3.3 total cpu time spent up to now is 95.3 secs total energy = -549.42232168 Ry Harris-Foulkes estimate = -549.42232222 Ry estimated scf accuracy < 0.00000166 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 104.3 secs total energy = -549.42232202 Ry Harris-Foulkes estimate = -549.42232203 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 3.3 total cpu time spent up to now is 116.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14691 PWs) bands (ev): -30.9493 -30.9493 -30.9489 -30.9489 -30.9484 -30.9484 -30.9482 -30.9482 -13.7606 -13.7606 -13.7574 -13.7574 -13.7504 -13.7504 -13.7421 -13.7421 -12.6461 -12.6461 -12.6376 -12.6376 -12.6290 -12.6290 -12.6087 -12.6087 -12.6075 -12.6075 -12.6050 -12.6050 -12.5896 -12.5896 -12.5886 -12.5886 -8.2098 -8.2098 -7.9596 -7.9596 -7.8962 -7.8962 -7.7937 -7.7937 -7.5695 -7.5695 -7.5085 -7.5085 -7.4891 -7.4891 -7.4604 -7.4604 0.4723 0.4723 0.5121 0.5121 0.8172 0.8172 0.9281 0.9281 0.9466 0.9466 1.4151 1.4151 1.4354 1.4354 1.7907 1.7907 1.7968 1.7968 1.8067 1.8067 1.9051 1.9051 2.1034 2.1034 2.3272 2.3272 2.3278 2.3278 2.4150 2.4150 2.4323 2.4323 2.4603 2.4603 2.8740 2.8740 2.9402 2.9402 3.0301 3.0301 3.1083 3.1083 3.3296 3.3296 3.3966 3.3966 3.5225 3.5225 7.0408 7.0408 7.2227 7.2227 7.2683 7.2683 7.6418 7.6418 7.7588 7.7588 7.8151 7.8151 8.1788 8.1788 8.1879 8.1879 8.3191 8.3191 8.3492 8.3492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1330 ( 14695 PWs) bands (ev): -30.9492 -30.9492 -30.9490 -30.9490 -30.9484 -30.9484 -30.9482 -30.9482 -13.7602 -13.7602 -13.7587 -13.7587 -13.7478 -13.7478 -13.7438 -13.7438 -12.6447 -12.6447 -12.6410 -12.6410 -12.6235 -12.6235 -12.6147 -12.6147 -12.6052 -12.6052 -12.6046 -12.6046 -12.5895 -12.5895 -12.5890 -12.5890 -8.1676 -8.1676 -8.0602 -8.0602 -7.8333 -7.8333 -7.7999 -7.7999 -7.5523 -7.5523 -7.5220 -7.5220 -7.4831 -7.4831 -7.4685 -7.4685 0.5370 0.5370 0.5635 0.5635 0.7903 0.7903 0.8288 0.8288 0.9714 0.9714 1.1486 1.1486 1.6421 1.6421 1.7220 1.7220 1.8280 1.8280 1.8944 1.8944 1.9550 1.9550 2.1138 2.1138 2.2025 2.2025 2.2641 2.2641 2.3856 2.3856 2.4232 2.4232 2.7505 2.7505 2.9032 2.9032 2.9493 2.9493 3.0639 3.0639 3.1099 3.1099 3.1886 3.1886 3.3917 3.3917 3.4270 3.4270 7.1675 7.1675 7.3420 7.3420 7.4708 7.4708 7.4907 7.4907 7.7847 7.7847 7.9104 7.9104 8.0227 8.0227 8.1465 8.1465 8.1845 8.1845 8.3104 8.3104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956-0.0000 ( 14670 PWs) bands (ev): -30.9491 -30.9491 -30.9488 -30.9488 -30.9486 -30.9486 -30.9483 -30.9483 -13.7583 -13.7583 -13.7538 -13.7538 -13.7527 -13.7527 -13.7458 -13.7458 -12.6426 -12.6426 -12.6336 -12.6336 -12.6287 -12.6287 -12.6144 -12.6144 -12.6035 -12.6035 -12.6019 -12.6019 -12.5955 -12.5955 -12.5928 -12.5928 -8.1302 -8.1302 -7.9920 -7.9920 -7.8536 -7.8536 -7.8082 -7.8082 -7.6120 -7.6120 -7.5854 -7.5854 -7.4655 -7.4655 -7.4623 -7.4623 0.6660 0.6660 0.7749 0.7749 0.8355 0.8355 1.0930 1.0930 1.2020 1.2020 1.3808 1.3808 1.5404 1.5404 1.7247 1.7247 1.7735 1.7735 1.8994 1.8994 1.9708 1.9708 2.0228 2.0228 2.0880 2.0880 2.2476 2.2476 2.3024 2.3024 2.3623 2.3623 2.4943 2.4943 2.5840 2.5840 2.6961 2.6961 2.7961 2.7961 2.9328 2.9328 3.0212 3.0212 3.3543 3.3543 3.4649 3.4649 7.2855 7.2855 7.6483 7.6483 7.6763 7.6763 7.7221 7.7221 7.8669 7.8669 7.9565 7.9565 8.0446 8.0446 8.0569 8.0569 8.4555 8.4555 8.5551 8.5551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956 0.1330 ( 14670 PWs) bands (ev): -30.9490 -30.9490 -30.9489 -30.9489 -30.9485 -30.9485 -30.9484 -30.9484 -13.7576 -13.7576 -13.7559 -13.7559 -13.7500 -13.7500 -13.7471 -13.7471 -12.6405 -12.6405 -12.6361 -12.6361 -12.6254 -12.6254 -12.6184 -12.6184 -12.6027 -12.6027 -12.6021 -12.6021 -12.5945 -12.5945 -12.5932 -12.5932 -8.0991 -8.0991 -8.0300 -8.0300 -7.8475 -7.8475 -7.8204 -7.8204 -7.5969 -7.5969 -7.5829 -7.5829 -7.4672 -7.4672 -7.4653 -7.4653 0.7269 0.7269 0.7976 0.7976 0.8723 0.8723 0.9954 0.9954 1.1844 1.1844 1.2700 1.2700 1.6445 1.6445 1.7516 1.7516 1.7608 1.7608 1.8373 1.8373 1.9540 1.9540 1.9704 1.9704 2.0810 2.0810 2.1915 2.1915 2.3431 2.3431 2.4126 2.4126 2.5240 2.5240 2.6200 2.6200 2.7689 2.7689 2.9004 2.9004 2.9737 2.9737 3.0618 3.0618 3.2540 3.2540 3.3049 3.3049 7.3860 7.3860 7.5873 7.5873 7.6831 7.6831 7.7078 7.7078 7.9915 7.9915 8.1187 8.1187 8.1465 8.1465 8.2058 8.2058 8.3305 8.3305 8.4269 8.4269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 14659 PWs) bands (ev): -30.9489 -30.9489 -30.9486 -30.9486 -30.9482 -30.9482 -30.9480 -30.9480 -13.7620 -13.7620 -13.7600 -13.7600 -13.7533 -13.7533 -13.7467 -13.7467 -12.6453 -12.6453 -12.6330 -12.6330 -12.6295 -12.6295 -12.6214 -12.6214 -12.6138 -12.6138 -12.6111 -12.6111 -12.5978 -12.5978 -12.5940 -12.5940 -8.1289 -8.1289 -7.9250 -7.9250 -7.8634 -7.8634 -7.8027 -7.8027 -7.5582 -7.5582 -7.5198 -7.5198 -7.5007 -7.5007 -7.4652 -7.4652 0.5418 0.5418 0.6441 0.6441 0.8363 0.8363 0.9242 0.9242 0.9376 0.9376 1.0311 1.0311 1.2533 1.2533 1.6220 1.6220 1.7400 1.7400 1.7645 1.7645 1.9275 1.9275 1.9895 1.9895 2.1039 2.1039 2.3805 2.3805 2.4369 2.4369 2.5025 2.5025 2.5905 2.5905 2.8502 2.8502 2.9226 2.9226 2.9799 2.9799 2.9932 2.9932 3.0985 3.0985 3.3213 3.3213 3.3748 3.3748 7.3358 7.3358 7.5179 7.5179 7.5764 7.5764 7.7239 7.7239 7.7616 7.7616 7.9756 7.9756 8.1087 8.1087 8.4064 8.4064 8.4660 8.4660 8.4968 8.4968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1330 ( 14639 PWs) bands (ev): -30.9488 -30.9488 -30.9487 -30.9487 -30.9481 -30.9481 -30.9480 -30.9480 -13.7619 -13.7619 -13.7606 -13.7606 -13.7513 -13.7513 -13.7481 -13.7481 -12.6446 -12.6446 -12.6335 -12.6335 -12.6286 -12.6286 -12.6219 -12.6219 -12.6138 -12.6138 -12.6116 -12.6116 -12.5979 -12.5979 -12.5940 -12.5940 -8.0924 -8.0924 -8.0019 -8.0019 -7.8243 -7.8243 -7.8045 -7.8045 -7.5482 -7.5482 -7.5292 -7.5292 -7.4910 -7.4910 -7.4725 -7.4725 0.5688 0.5688 0.6320 0.6320 0.8261 0.8261 0.8723 0.8723 0.9392 0.9392 1.0278 1.0278 1.4013 1.4013 1.6319 1.6319 1.7433 1.7433 1.8009 1.8009 1.8702 1.8702 1.9883 1.9883 2.0322 2.0322 2.2071 2.2071 2.4174 2.4174 2.4472 2.4472 2.7378 2.7378 2.8341 2.8341 2.9457 2.9457 2.9803 2.9803 3.0118 3.0118 3.0764 3.0764 3.3662 3.3662 3.4356 3.4356 7.3008 7.3008 7.3874 7.3874 7.6481 7.6481 7.7393 7.7393 7.8640 7.8640 8.1305 8.1305 8.1802 8.1802 8.2980 8.2980 8.5123 8.5123 8.5409 8.5409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956-0.0000 ( 14647 PWs) bands (ev): -30.9487 -30.9487 -30.9485 -30.9485 -30.9484 -30.9484 -30.9481 -30.9481 -13.7605 -13.7605 -13.7578 -13.7578 -13.7542 -13.7542 -13.7495 -13.7495 -12.6427 -12.6427 -12.6340 -12.6340 -12.6278 -12.6278 -12.6192 -12.6192 -12.6130 -12.6130 -12.6114 -12.6114 -12.6003 -12.6003 -12.5979 -12.5979 -8.0648 -8.0648 -7.9532 -7.9532 -7.8373 -7.8373 -7.8136 -7.8136 -7.5842 -7.5842 -7.5693 -7.5693 -7.4843 -7.4843 -7.4744 -7.4744 0.7065 0.7065 0.8193 0.8193 0.9197 0.9197 0.9897 0.9897 1.1150 1.1150 1.2209 1.2209 1.2978 1.2978 1.6148 1.6148 1.7310 1.7310 1.7593 1.7593 1.8434 1.8434 1.9616 1.9616 2.0901 2.0901 2.1193 2.1193 2.3569 2.3569 2.4481 2.4481 2.5323 2.5323 2.6635 2.6635 2.7773 2.7773 2.8258 2.8258 2.8735 2.8735 2.9852 2.9852 3.1573 3.1573 3.2011 3.2011 7.5005 7.5005 7.6890 7.6890 7.8250 7.8250 7.8723 7.8723 8.0069 8.0069 8.0727 8.0727 8.2955 8.2955 8.3706 8.3706 8.5498 8.5498 8.5809 8.5809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956 0.1330 ( 14682 PWs) bands (ev): -30.9487 -30.9487 -30.9485 -30.9485 -30.9483 -30.9483 -30.9481 -30.9481 -13.7600 -13.7600 -13.7586 -13.7586 -13.7528 -13.7528 -13.7505 -13.7505 -12.6413 -12.6413 -12.6344 -12.6344 -12.6269 -12.6269 -12.6215 -12.6215 -12.6131 -12.6131 -12.6112 -12.6112 -12.5998 -12.5998 -12.5980 -12.5980 -8.0381 -8.0381 -7.9812 -7.9812 -7.8374 -7.8374 -7.8201 -7.8201 -7.5768 -7.5768 -7.5692 -7.5692 -7.4820 -7.4820 -7.4764 -7.4764 0.7315 0.7315 0.7991 0.7991 0.9192 0.9192 0.9613 0.9613 1.1180 1.1180 1.2060 1.2060 1.4082 1.4082 1.6145 1.6145 1.7006 1.7006 1.7389 1.7389 1.8595 1.8595 1.9977 1.9977 2.0865 2.0865 2.1331 2.1331 2.3491 2.3491 2.4216 2.4216 2.4700 2.4700 2.5200 2.5200 2.6935 2.6935 2.7319 2.7319 3.0070 3.0070 3.0691 3.0691 3.2226 3.2226 3.2685 3.2685 7.5346 7.5346 7.6222 7.6222 7.8636 7.8636 7.9008 7.9008 8.1532 8.1532 8.2308 8.2308 8.3301 8.3302 8.3790 8.3790 8.4769 8.4769 8.5131 8.5132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 14648 PWs) bands (ev): -30.9481 -30.9481 -30.9480 -30.9480 -30.9478 -30.9478 -30.9478 -30.9478 -13.7635 -13.7635 -13.7622 -13.7622 -13.7597 -13.7597 -13.7561 -13.7561 -12.6524 -12.6524 -12.6438 -12.6438 -12.6415 -12.6415 -12.6351 -12.6351 -12.6147 -12.6147 -12.6079 -12.6079 -12.6034 -12.6034 -12.5981 -12.5981 -7.9609 -7.9609 -7.8626 -7.8626 -7.8441 -7.8441 -7.8305 -7.8305 -7.5307 -7.5307 -7.5273 -7.5273 -7.5138 -7.5138 -7.4947 -7.4947 0.4704 0.4704 0.4913 0.4913 0.8658 0.8658 0.9269 0.9269 0.9651 0.9651 1.0124 1.0124 1.1698 1.1698 1.4355 1.4355 1.6055 1.6055 1.6576 1.6576 1.8040 1.8040 1.9302 1.9302 1.9794 1.9794 2.3266 2.3266 2.4346 2.4346 2.5199 2.5199 2.5758 2.5758 2.6737 2.6737 2.8088 2.8088 2.8543 2.8543 2.8789 2.8789 3.0606 3.0606 3.2285 3.2285 3.2917 3.2917 7.2518 7.2518 7.3186 7.3186 7.5781 7.5781 7.6741 7.6741 8.3441 8.3441 8.3894 8.3894 8.4388 8.4388 8.6142 8.6142 8.6711 8.6711 8.7130 8.7130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1330 ( 14629 PWs) bands (ev): -30.9481 -30.9481 -30.9481 -30.9481 -30.9478 -30.9478 -30.9478 -30.9478 -13.7635 -13.7635 -13.7621 -13.7621 -13.7590 -13.7590 -13.7570 -13.7570 -12.6510 -12.6510 -12.6436 -12.6436 -12.6416 -12.6416 -12.6366 -12.6366 -12.6150 -12.6150 -12.6075 -12.6075 -12.6036 -12.6036 -12.5980 -12.5980 -7.9399 -7.9399 -7.8928 -7.8928 -7.8389 -7.8389 -7.8280 -7.8280 -7.5341 -7.5341 -7.5292 -7.5292 -7.5063 -7.5063 -7.4958 -7.4958 0.5164 0.5164 0.6419 0.6419 0.7296 0.7296 0.8567 0.8567 0.9754 0.9754 1.0326 1.0326 1.1020 1.1020 1.2184 1.2184 1.7059 1.7059 1.7397 1.7397 1.8811 1.8811 1.9266 1.9266 2.0877 2.0877 2.3504 2.3504 2.4291 2.4291 2.4725 2.4725 2.5961 2.5961 2.6716 2.6716 2.7676 2.7676 2.8238 2.8238 2.9271 2.9271 3.0651 3.0651 3.1380 3.1380 3.2853 3.2853 7.3008 7.3008 7.3573 7.3573 7.7164 7.7164 7.7496 7.7496 8.3222 8.3222 8.4100 8.4100 8.4564 8.4564 8.5565 8.5565 8.5727 8.5727 8.7420 8.7423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956-0.0000 ( 14658 PWs) bands (ev): -30.9481 -30.9481 -30.9480 -30.9480 -30.9479 -30.9479 -30.9478 -30.9478 -13.7632 -13.7632 -13.7615 -13.7615 -13.7597 -13.7597 -13.7572 -13.7572 -12.6515 -12.6515 -12.6442 -12.6442 -12.6410 -12.6410 -12.6389 -12.6389 -12.6116 -12.6116 -12.6080 -12.6080 -12.6030 -12.6030 -12.5986 -12.5986 -7.9364 -7.9364 -7.8877 -7.8877 -7.8370 -7.8370 -7.8296 -7.8296 -7.5369 -7.5369 -7.5294 -7.5294 -7.5136 -7.5136 -7.5025 -7.5025 0.5946 0.5946 0.6263 0.6263 0.8606 0.8606 0.9409 0.9409 1.0758 1.0758 1.1507 1.1507 1.2949 1.2949 1.4324 1.4324 1.5367 1.5367 1.6888 1.6888 1.8674 1.8674 1.9576 1.9576 2.0101 2.0101 2.2034 2.2034 2.2762 2.2762 2.3702 2.3702 2.4398 2.4398 2.4845 2.4845 2.6872 2.6872 2.7523 2.7523 2.8784 2.8784 2.9724 2.9724 3.0695 3.0695 3.1815 3.1815 7.3854 7.3854 7.6437 7.6437 7.7795 7.7795 8.0712 8.0712 8.1291 8.1291 8.2256 8.2256 8.4317 8.4317 8.6010 8.6011 8.7628 8.7630 8.8166 8.8168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956 0.1330 ( 14649 PWs) bands (ev): -30.9481 -30.9481 -30.9480 -30.9480 -30.9479 -30.9479 -30.9478 -30.9478 -13.7628 -13.7628 -13.7617 -13.7617 -13.7593 -13.7593 -13.7579 -13.7579 -12.6501 -12.6501 -12.6444 -12.6444 -12.6412 -12.6412 -12.6398 -12.6398 -12.6104 -12.6104 -12.6083 -12.6083 -12.6035 -12.6035 -12.5989 -12.5989 -7.9203 -7.9203 -7.8924 -7.8924 -7.8447 -7.8447 -7.8348 -7.8348 -7.5381 -7.5381 -7.5342 -7.5342 -7.5073 -7.5073 -7.5016 -7.5016 0.6385 0.6385 0.7326 0.7326 0.8188 0.8188 0.8876 0.8876 1.0633 1.0633 1.1279 1.1279 1.2107 1.2107 1.2876 1.2876 1.6236 1.6236 1.7469 1.7469 1.9145 1.9145 1.9906 1.9906 2.0543 2.0543 2.1616 2.1616 2.2957 2.2957 2.3752 2.3752 2.4663 2.4663 2.5294 2.5294 2.6689 2.6689 2.7258 2.7258 2.8766 2.8766 2.9479 2.9479 3.0255 3.0255 3.1536 3.1536 7.5038 7.5038 7.7079 7.7079 7.8049 7.8049 8.0443 8.0443 8.2842 8.2842 8.4167 8.4167 8.4982 8.4982 8.6079 8.6079 8.7433 8.7433 8.7850 8.7851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956-0.1330 ( 14670 PWs) bands (ev): -30.9490 -30.9490 -30.9489 -30.9489 -30.9485 -30.9485 -30.9484 -30.9484 -13.7576 -13.7576 -13.7558 -13.7558 -13.7500 -13.7500 -13.7471 -13.7471 -12.6406 -12.6406 -12.6361 -12.6361 -12.6254 -12.6254 -12.6184 -12.6184 -12.6028 -12.6028 -12.6020 -12.6020 -12.5945 -12.5945 -12.5932 -12.5932 -8.0991 -8.0991 -8.0300 -8.0300 -7.8476 -7.8476 -7.8203 -7.8203 -7.5969 -7.5969 -7.5829 -7.5829 -7.4672 -7.4672 -7.4652 -7.4652 0.7269 0.7269 0.7976 0.7976 0.8723 0.8723 0.9954 0.9954 1.1844 1.1844 1.2700 1.2700 1.6445 1.6445 1.7516 1.7516 1.7608 1.7608 1.8373 1.8373 1.9540 1.9540 1.9704 1.9704 2.0810 2.0810 2.1915 2.1915 2.3431 2.3431 2.4126 2.4126 2.5240 2.5240 2.6200 2.6200 2.7689 2.7689 2.9004 2.9004 2.9737 2.9737 3.0619 3.0619 3.2540 3.2540 3.3049 3.3049 7.3860 7.3860 7.5873 7.5873 7.6831 7.6831 7.7078 7.7078 7.9915 7.9915 8.1187 8.1187 8.1465 8.1465 8.2058 8.2058 8.3305 8.3305 8.4270 8.4275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956-0.1330 ( 14682 PWs) bands (ev): -30.9487 -30.9487 -30.9485 -30.9485 -30.9483 -30.9483 -30.9481 -30.9481 -13.7601 -13.7601 -13.7586 -13.7586 -13.7528 -13.7528 -13.7505 -13.7505 -12.6413 -12.6413 -12.6344 -12.6344 -12.6269 -12.6269 -12.6216 -12.6216 -12.6131 -12.6131 -12.6112 -12.6112 -12.5998 -12.5998 -12.5980 -12.5980 -8.0381 -8.0381 -7.9812 -7.9812 -7.8375 -7.8375 -7.8200 -7.8200 -7.5768 -7.5768 -7.5692 -7.5692 -7.4820 -7.4820 -7.4764 -7.4764 0.7315 0.7315 0.7991 0.7991 0.9192 0.9192 0.9613 0.9613 1.1180 1.1180 1.2060 1.2060 1.4082 1.4082 1.6145 1.6145 1.7006 1.7006 1.7389 1.7389 1.8595 1.8595 1.9977 1.9977 2.0865 2.0865 2.1331 2.1331 2.3491 2.3491 2.4216 2.4216 2.4700 2.4700 2.5200 2.5200 2.6935 2.6935 2.7319 2.7319 3.0070 3.0070 3.0692 3.0692 3.2226 3.2226 3.2685 3.2685 7.5346 7.5346 7.6222 7.6222 7.8636 7.8636 7.9008 7.9008 8.1532 8.1532 8.2308 8.2308 8.3301 8.3302 8.3789 8.3790 8.4768 8.4769 8.5132 8.5132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956-0.1330 ( 14649 PWs) bands (ev): -30.9481 -30.9481 -30.9480 -30.9480 -30.9479 -30.9479 -30.9478 -30.9478 -13.7628 -13.7628 -13.7616 -13.7616 -13.7593 -13.7593 -13.7579 -13.7579 -12.6501 -12.6501 -12.6444 -12.6444 -12.6412 -12.6412 -12.6398 -12.6398 -12.6104 -12.6104 -12.6083 -12.6083 -12.6035 -12.6035 -12.5989 -12.5989 -7.9203 -7.9203 -7.8924 -7.8924 -7.8448 -7.8448 -7.8347 -7.8347 -7.5381 -7.5381 -7.5342 -7.5342 -7.5073 -7.5073 -7.5016 -7.5016 0.6385 0.6385 0.7326 0.7326 0.8188 0.8188 0.8876 0.8876 1.0633 1.0633 1.1279 1.1279 1.2107 1.2107 1.2875 1.2875 1.6236 1.6236 1.7469 1.7469 1.9145 1.9145 1.9906 1.9906 2.0543 2.0543 2.1616 2.1616 2.2957 2.2957 2.3752 2.3752 2.4663 2.4663 2.5294 2.5294 2.6689 2.6689 2.7258 2.7258 2.8766 2.8766 2.9479 2.9479 3.0255 3.0255 3.1536 3.1536 7.5038 7.5038 7.7079 7.7079 7.8049 7.8049 8.0443 8.0443 8.2842 8.2842 8.4167 8.4167 8.4982 8.4982 8.6079 8.6079 8.7433 8.7433 8.7850 8.7851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8664 ev ! total energy = -549.42232204 Ry Harris-Foulkes estimate = -549.42232204 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.58267896 Ry hartree contribution = 85.26037204 Ry xc contribution = -200.17293042 Ry ewald contribution = -324.92708470 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrI2.save init_run : 3.31s CPU 3.43s WALL ( 1 calls) electrons : 109.68s CPU 110.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.81s CPU 2.85s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 96.07s CPU 96.93s WALL ( 9 calls) sum_band : 12.00s CPU 12.11s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.59s CPU 1.62s WALL ( 9 calls) mix_rho : 0.06s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.18s WALL ( 285 calls) cegterg : 92.68s CPU 93.48s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.91s WALL ( 135 calls) addusdens : 0.83s CPU 0.85s WALL ( 9 calls) Called by *egterg: h_psi : 52.91s CPU 53.60s WALL ( 803 calls) s_psi : 5.90s CPU 5.91s WALL ( 803 calls) g_psi : 0.11s CPU 0.08s WALL ( 653 calls) cdiaghg : 26.78s CPU 26.81s WALL ( 773 calls) cegterg:over : 3.93s CPU 3.92s WALL ( 653 calls) cegterg:upda : 2.72s CPU 2.84s WALL ( 653 calls) cegterg:last : 0.88s CPU 0.89s WALL ( 135 calls) cdiaghg:chol : 1.11s CPU 1.14s WALL ( 773 calls) cdiaghg:inve : 0.90s CPU 0.87s WALL ( 773 calls) cdiaghg:para : 1.89s CPU 1.92s WALL ( 1546 calls) Called by h_psi: h_psi:vloc : 42.60s CPU 43.33s WALL ( 803 calls) h_psi:vnl : 10.25s CPU 10.17s WALL ( 803 calls) add_vuspsi : 5.42s CPU 5.42s WALL ( 803 calls) General routines calbec : 6.42s CPU 6.32s WALL ( 938 calls) fft : 0.17s CPU 0.20s WALL ( 273 calls) ffts : 0.04s CPU 0.03s WALL ( 72 calls) fftw : 47.97s CPU 48.80s WALL ( 218240 calls) interpolate : 0.08s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 31.56s CPU 32.12s WALL ( 218585 calls) PWSCF : 2m 0.13s CPU 2m 2.79s WALL This run was terminated on: 1:33:10 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=