Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 1:48 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 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 65 37 10 4749 2075 288 Max 66 38 11 4753 2112 294 Sum 4701 2729 733 342077 151019 20999 bravais-lattice index = 14 lattice parameter (alat) = 13.4787 a.u. unit-cell volume = 3472.3967 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.478660 celldm(2)= 1.001696 celldm(3)= 1.415641 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 1.001696 0.000000 ) a(3) = ( 0.000000 0.000000 1.415641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.998306 -0.000000 ) b(3) = ( 0.000000 0.000000 0.706394 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 3 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7078204 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5008482 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5008482 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7078204 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7078204 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5008482 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5008482 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7078204 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2354646), wk = 0.0740741 k( 3) = ( 0.0000000 0.3327688 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3327688 0.2354646), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2354646), wk = 0.1481481 k( 7) = ( 0.3333333 0.3327688 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3327688 0.2354646), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 342077 G-vectors FFT dimensions: ( 80, 80, 120) Smooth grid: 151019 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 540, 192) NL pseudopotentials 2.14 Mb ( 270, 520) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4752) G-vector shells 0.02 Mb ( 2409) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.33 Mb ( 540, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.05 Mb ( 520, 2, 192) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.90600, renormalised to 160.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 75.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 23.3 secs total energy = -1018.69569019 Ry Harris-Foulkes estimate = -1021.46689145 Ry estimated scf accuracy < 3.57955243 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 5.2 total cpu time spent up to now is 38.8 secs total energy = -1017.29740016 Ry Harris-Foulkes estimate = -1023.50820769 Ry estimated scf accuracy < 17.90992696 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 4.8 total cpu time spent up to now is 51.0 secs total energy = -1020.76856879 Ry Harris-Foulkes estimate = -1020.87969951 Ry estimated scf accuracy < 0.39535198 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 5.6 total cpu time spent up to now is 62.4 secs total energy = -1020.75012624 Ry Harris-Foulkes estimate = -1020.79904663 Ry estimated scf accuracy < 0.12353269 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 5.1 total cpu time spent up to now is 74.2 secs total energy = -1020.77349514 Ry Harris-Foulkes estimate = -1020.77390789 Ry estimated scf accuracy < 0.00201174 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 8.6 total cpu time spent up to now is 96.0 secs total energy = -1020.77382763 Ry Harris-Foulkes estimate = -1020.77503442 Ry estimated scf accuracy < 0.00320904 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.0 total cpu time spent up to now is 106.2 secs total energy = -1020.77408508 Ry Harris-Foulkes estimate = -1020.77421554 Ry estimated scf accuracy < 0.00030545 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 4.0 total cpu time spent up to now is 117.7 secs total energy = -1020.77415625 Ry Harris-Foulkes estimate = -1020.77415751 Ry estimated scf accuracy < 0.00000282 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 4.2 total cpu time spent up to now is 132.1 secs total energy = -1020.77415775 Ry Harris-Foulkes estimate = -1020.77415794 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 144.1 secs total energy = -1020.77415781 Ry Harris-Foulkes estimate = -1020.77415787 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 3.8 total cpu time spent up to now is 156.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18833 PWs) bands (ev): -27.1809 -27.1809 -27.1535 -27.1535 -27.1112 -27.1112 -27.1096 -27.1096 -27.1039 -27.1039 -27.1024 -27.1024 -27.0655 -27.0655 -27.0641 -27.0641 -27.0336 -27.0336 -27.0328 -27.0328 -27.0308 -27.0308 -27.0085 -27.0085 -11.4404 -11.4404 -11.1082 -11.1082 -10.6319 -10.6319 -10.1460 -10.1460 -10.1299 -10.1299 -10.1008 -10.1008 -10.0543 -10.0543 -10.0215 -10.0215 -9.9999 -9.9999 -9.9393 -9.9393 -9.8915 -9.8915 -9.8300 -9.8300 -9.7281 -9.7281 -9.5655 -9.5655 -9.4865 -9.4865 -9.3107 -9.3107 -9.1789 -9.1789 -9.1292 -9.1292 -9.1143 -9.1143 -8.9886 -8.9886 -8.9603 -8.9603 -8.9403 -8.9403 -8.8969 -8.8969 -8.8293 -8.8293 -8.8213 -8.8213 -8.7949 -8.7949 -8.7664 -8.7664 -8.7563 -8.7563 -8.7495 -8.7495 -8.7432 -8.7432 -8.6579 -8.6579 -8.6267 -8.6267 -8.6140 -8.6140 -8.5334 -8.5334 -8.5267 -8.5267 -8.5122 -8.5122 -8.5030 -8.5030 -8.0377 -8.0377 -7.7096 -7.7096 -7.4288 -7.4288 0.9140 0.9140 1.3390 1.3390 1.3759 1.3759 1.4989 1.4989 3.7538 3.7538 3.7957 3.7957 3.8084 3.8084 3.8675 3.8675 3.9312 3.9312 4.1233 4.1233 4.8762 4.8762 4.9991 4.9991 5.0366 5.0366 5.1197 5.1197 5.1286 5.1286 5.1576 5.1576 5.9012 5.9012 6.8219 6.8219 6.8356 6.8356 7.5944 7.5944 7.6011 7.6011 7.6234 7.6234 7.6415 7.6415 7.7854 7.7854 7.8737 7.8737 8.3355 8.3355 8.4512 8.4512 8.5309 8.5309 8.6855 8.6855 8.7357 8.7357 9.3398 9.3398 9.5652 9.5652 9.5812 9.5812 9.6140 9.6140 9.6337 9.6337 9.6498 9.6498 9.6862 9.6862 9.9466 9.9466 10.0456 10.0456 10.1414 10.1414 10.2894 10.2894 10.5203 10.5203 10.7848 10.7848 11.0065 11.0065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0034 0.0034 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2355 ( 18894 PWs) bands (ev): -27.1749 -27.1749 -27.1613 -27.1613 -27.1108 -27.1108 -27.1100 -27.1100 -27.1035 -27.1035 -27.1028 -27.1028 -27.0651 -27.0651 -27.0644 -27.0644 -27.0323 -27.0323 -27.0313 -27.0313 -27.0264 -27.0264 -27.0140 -27.0140 -11.3681 -11.3681 -11.2040 -11.2040 -10.5345 -10.5345 -10.2865 -10.2865 -10.1415 -10.1415 -10.1337 -10.1337 -10.0366 -10.0366 -10.0256 -10.0256 -9.9844 -9.9844 -9.9546 -9.9546 -9.8875 -9.8875 -9.8718 -9.8718 -9.6547 -9.6547 -9.5920 -9.5920 -9.4371 -9.4371 -9.3579 -9.3579 -9.1067 -9.1067 -9.1008 -9.1008 -9.0981 -9.0981 -9.0367 -9.0367 -8.9347 -8.9347 -8.9157 -8.9157 -8.9019 -8.9019 -8.8351 -8.8351 -8.8113 -8.8113 -8.7841 -8.7841 -8.7747 -8.7747 -8.7572 -8.7572 -8.7425 -8.7425 -8.7354 -8.7354 -8.6300 -8.6300 -8.6018 -8.6018 -8.5888 -8.5888 -8.5599 -8.5599 -8.5489 -8.5489 -8.5468 -8.5468 -8.4060 -8.4060 -8.1680 -8.1680 -7.6490 -7.6490 -7.5083 -7.5083 1.0098 1.0098 1.2209 1.2209 1.4063 1.4063 1.4678 1.4678 3.7861 3.7861 3.8356 3.8356 3.8464 3.8464 3.8986 3.8986 4.0479 4.0479 4.3464 4.3464 4.5855 4.5855 4.8487 4.8487 5.0288 5.0288 5.0611 5.0611 5.0900 5.0900 5.1233 5.1233 6.2794 6.2794 6.9844 6.9844 7.0064 7.0064 7.2090 7.2090 7.3768 7.3768 7.4793 7.4793 7.5591 7.5591 7.5772 7.5772 7.8548 7.8548 8.0085 8.0085 8.1503 8.1503 8.3148 8.3148 8.9289 8.9289 9.1204 9.1204 9.4209 9.4209 9.6497 9.6497 9.6873 9.6873 9.7362 9.7362 9.8944 9.8944 9.9066 9.9066 9.9621 9.9621 10.0320 10.0320 10.0381 10.0381 10.1112 10.1112 10.3788 10.3788 10.6110 10.6110 10.6952 10.6952 11.0903 11.0904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3328-0.0000 ( 18918 PWs) bands (ev): -27.1658 -27.1658 -27.1426 -27.1426 -27.1319 -27.1319 -27.1207 -27.1207 -27.0943 -27.0943 -27.0929 -27.0929 -27.0752 -27.0752 -27.0737 -27.0737 -27.0330 -27.0330 -27.0315 -27.0315 -27.0234 -27.0234 -27.0123 -27.0123 -11.2868 -11.2868 -10.9377 -10.9377 -10.9057 -10.9057 -10.4951 -10.4951 -10.0826 -10.0826 -10.0624 -10.0624 -10.0367 -10.0367 -10.0317 -10.0317 -9.9825 -9.9825 -9.9307 -9.9307 -9.9172 -9.9172 -9.8710 -9.8710 -9.6370 -9.6370 -9.5454 -9.5454 -9.4873 -9.4873 -9.3814 -9.3814 -9.0838 -9.0838 -9.0164 -9.0164 -8.9964 -8.9964 -8.9659 -8.9659 -8.9528 -8.9528 -8.9278 -8.9278 -8.8880 -8.8880 -8.8638 -8.8638 -8.8339 -8.8339 -8.8133 -8.8133 -8.7914 -8.7914 -8.7754 -8.7754 -8.7374 -8.7374 -8.7023 -8.7023 -8.6718 -8.6718 -8.6159 -8.6159 -8.5894 -8.5894 -8.5833 -8.5833 -8.5572 -8.5572 -8.5341 -8.5341 -8.3501 -8.3501 -7.9221 -7.9221 -7.8971 -7.8971 -7.5917 -7.5917 1.0961 1.0961 1.3827 1.3827 1.4126 1.4126 1.4173 1.4173 3.8623 3.8623 4.0108 4.0108 4.0306 4.0306 4.0917 4.0917 4.1801 4.1801 4.2171 4.2171 4.6379 4.6379 4.6890 4.6890 4.8085 4.8085 4.8121 4.8121 4.9430 4.9430 5.0628 5.0628 6.3020 6.3020 6.6409 6.6409 6.9972 6.9972 7.0887 7.0887 7.1248 7.1248 7.2782 7.2782 7.2976 7.2976 7.5715 7.5715 7.6867 7.6867 7.7008 7.7008 7.7321 7.7321 8.0290 8.0290 9.0966 9.0966 9.6937 9.6937 9.7273 9.7273 9.8374 9.8374 9.9203 9.9203 9.9796 9.9796 10.0760 10.0760 10.1902 10.1902 10.2046 10.2046 10.3630 10.3630 10.5022 10.5022 10.5238 10.5238 10.7388 10.7388 10.8385 10.8385 10.9751 10.9751 11.0566 11.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3328 0.2355 ( 18911 PWs) bands (ev): -27.1606 -27.1606 -27.1491 -27.1491 -27.1293 -27.1293 -27.1237 -27.1237 -27.0940 -27.0940 -27.0933 -27.0933 -27.0748 -27.0748 -27.0741 -27.0741 -27.0294 -27.0294 -27.0274 -27.0274 -27.0249 -27.0249 -27.0168 -27.0168 -11.2118 -11.2118 -11.0394 -11.0394 -10.8232 -10.8232 -10.6231 -10.6231 -10.0741 -10.0741 -10.0651 -10.0651 -10.0332 -10.0332 -10.0302 -10.0302 -9.9669 -9.9669 -9.9357 -9.9357 -9.9188 -9.9188 -9.8911 -9.8911 -9.5890 -9.5890 -9.5254 -9.5254 -9.4841 -9.4841 -9.4128 -9.4128 -9.0636 -9.0636 -9.0172 -9.0172 -8.9956 -8.9956 -8.9800 -8.9800 -8.9236 -8.9236 -8.9157 -8.9157 -8.8918 -8.8918 -8.8536 -8.8536 -8.8298 -8.8298 -8.8082 -8.8082 -8.7964 -8.7964 -8.7784 -8.7784 -8.7311 -8.7311 -8.7061 -8.7061 -8.6824 -8.6824 -8.6287 -8.6287 -8.5778 -8.5778 -8.5669 -8.5669 -8.5460 -8.5460 -8.5381 -8.5381 -8.2523 -8.2523 -8.0213 -8.0213 -7.8485 -7.8485 -7.6837 -7.6837 1.1662 1.1662 1.3145 1.3145 1.4061 1.4061 1.4140 1.4140 4.0559 4.0559 4.1160 4.1160 4.1225 4.1225 4.1296 4.1296 4.1846 4.1846 4.2627 4.2627 4.6369 4.6369 4.6904 4.6904 4.7182 4.7182 4.7619 4.7619 4.7767 4.7767 4.7850 4.7850 6.5138 6.5138 6.7075 6.7075 6.8622 6.8622 6.9654 6.9654 7.1463 7.1463 7.3537 7.3537 7.4801 7.4801 7.5091 7.5091 7.5783 7.5783 7.6741 7.6741 7.7034 7.7034 7.7222 7.7222 9.5107 9.5107 9.5358 9.5358 9.7272 9.7272 9.8863 9.8863 9.8960 9.8960 9.9623 9.9623 10.1435 10.1435 10.2031 10.2031 10.2109 10.2109 10.3839 10.3839 10.4742 10.4742 10.6832 10.6832 10.7036 10.7036 10.7153 10.7153 10.9602 10.9602 11.0625 11.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 18930 PWs) bands (ev): -27.1643 -27.1643 -27.1408 -27.1408 -27.1270 -27.1270 -27.1153 -27.1153 -27.0998 -27.0998 -27.0983 -27.0983 -27.0770 -27.0770 -27.0755 -27.0755 -27.0329 -27.0329 -27.0315 -27.0315 -27.0230 -27.0230 -27.0121 -27.0121 -11.2827 -11.2827 -10.9322 -10.9322 -10.8985 -10.8985 -10.4813 -10.4813 -10.0852 -10.0852 -10.0575 -10.0575 -10.0347 -10.0347 -10.0256 -10.0256 -9.9848 -9.9848 -9.9308 -9.9308 -9.9144 -9.9144 -9.8657 -9.8657 -9.6512 -9.6512 -9.5465 -9.5465 -9.5024 -9.5024 -9.3896 -9.3896 -9.0800 -9.0800 -9.0163 -9.0163 -8.9858 -8.9858 -8.9632 -8.9632 -8.9487 -8.9487 -8.9320 -8.9320 -8.8909 -8.8909 -8.8501 -8.8501 -8.8306 -8.8306 -8.8147 -8.8147 -8.8072 -8.8072 -8.7903 -8.7903 -8.7414 -8.7414 -8.7106 -8.7106 -8.6794 -8.6794 -8.6186 -8.6186 -8.5973 -8.5973 -8.5937 -8.5937 -8.5593 -8.5593 -8.5435 -8.5435 -8.3334 -8.3334 -7.9153 -7.9153 -7.8924 -7.8924 -7.5879 -7.5879 1.0947 1.0947 1.3900 1.3900 1.3996 1.3996 1.4234 1.4234 3.8631 3.8631 4.0104 4.0104 4.0613 4.0613 4.0670 4.0670 4.2019 4.2019 4.2201 4.2201 4.6348 4.6348 4.6983 4.6983 4.8172 4.8172 4.8293 4.8293 4.9470 4.9470 5.0654 5.0654 6.3077 6.3077 6.6396 6.6396 6.9560 6.9560 7.0895 7.0895 7.1387 7.1387 7.2156 7.2156 7.3191 7.3191 7.6188 7.6188 7.6927 7.6927 7.7679 7.7679 7.8291 7.8291 8.0276 8.0276 9.1313 9.1313 9.6978 9.6978 9.8557 9.8557 9.9148 9.9148 9.9458 9.9458 10.0870 10.0870 10.1804 10.1804 10.2489 10.2489 10.2824 10.2824 10.3725 10.3725 10.5339 10.5339 10.5862 10.5862 10.6246 10.6246 10.6689 10.6689 10.7585 10.7585 10.7689 10.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2355 ( 18902 PWs) bands (ev): -27.1591 -27.1591 -27.1475 -27.1475 -27.1243 -27.1243 -27.1184 -27.1184 -27.0995 -27.0995 -27.0987 -27.0987 -27.0766 -27.0766 -27.0759 -27.0759 -27.0291 -27.0291 -27.0269 -27.0269 -27.0249 -27.0249 -27.0166 -27.0166 -11.2075 -11.2075 -11.0344 -11.0344 -10.8152 -10.8152 -10.6122 -10.6122 -10.0739 -10.0739 -10.0619 -10.0619 -10.0297 -10.0297 -10.0265 -10.0265 -9.9678 -9.9678 -9.9343 -9.9343 -9.9187 -9.9187 -9.8886 -9.8886 -9.6007 -9.6007 -9.5353 -9.5353 -9.4898 -9.4898 -9.4186 -9.4186 -9.0594 -9.0594 -9.0140 -9.0140 -8.9758 -8.9758 -8.9714 -8.9714 -8.9370 -8.9370 -8.9263 -8.9263 -8.8769 -8.8769 -8.8496 -8.8496 -8.8294 -8.8294 -8.8190 -8.8190 -8.8012 -8.8012 -8.7879 -8.7879 -8.7364 -8.7364 -8.7176 -8.7176 -8.6902 -8.6902 -8.6395 -8.6395 -8.5805 -8.5805 -8.5752 -8.5752 -8.5516 -8.5516 -8.5437 -8.5437 -8.2399 -8.2399 -8.0150 -8.0150 -7.8423 -7.8423 -7.6790 -7.6790 1.1657 1.1657 1.3176 1.3176 1.3992 1.3992 1.4159 1.4159 4.0828 4.0828 4.0990 4.0990 4.1237 4.1237 4.1560 4.1560 4.1771 4.1771 4.2642 4.2642 4.6400 4.6400 4.6829 4.6829 4.7371 4.7371 4.7672 4.7672 4.7820 4.7820 4.7971 4.7971 6.5357 6.5357 6.7093 6.7093 6.8787 6.8787 6.9852 6.9852 7.0963 7.0963 7.4137 7.4137 7.4219 7.4219 7.4477 7.4477 7.5612 7.5612 7.7145 7.7145 7.7559 7.7559 7.7914 7.7914 9.5462 9.5462 9.6446 9.6446 9.7784 9.7784 9.9285 9.9285 9.9909 9.9909 10.0999 10.0999 10.1248 10.1248 10.2419 10.2419 10.3865 10.3865 10.3991 10.3991 10.4293 10.4293 10.5532 10.5532 10.6470 10.6470 10.8814 10.8814 10.8938 10.8938 10.9627 10.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3328-0.0000 ( 18881 PWs) bands (ev): -27.1508 -27.1508 -27.1303 -27.1303 -27.1250 -27.1250 -27.1090 -27.1090 -27.1082 -27.1082 -27.1054 -27.1054 -27.0891 -27.0891 -27.0855 -27.0855 -27.0326 -27.0326 -27.0319 -27.0319 -27.0176 -27.0176 -27.0126 -27.0126 -11.1860 -11.1860 -10.9927 -10.9927 -10.8109 -10.8109 -10.5745 -10.5745 -10.1015 -10.1015 -10.0618 -10.0618 -10.0359 -10.0359 -10.0136 -10.0136 -9.9868 -9.9868 -9.9568 -9.9568 -9.8881 -9.8881 -9.8562 -9.8562 -9.6461 -9.6461 -9.5906 -9.5906 -9.4757 -9.4757 -9.4217 -9.4217 -9.0657 -9.0657 -9.0336 -9.0336 -9.0139 -9.0139 -8.9636 -8.9636 -8.9304 -8.9304 -8.9096 -8.9096 -8.8950 -8.8950 -8.8669 -8.8669 -8.8475 -8.8475 -8.8231 -8.8231 -8.8057 -8.8057 -8.7860 -8.7860 -8.7664 -8.7664 -8.7381 -8.7381 -8.6571 -8.6571 -8.6230 -8.6230 -8.6114 -8.6114 -8.5882 -8.5882 -8.5817 -8.5817 -8.5604 -8.5604 -8.1954 -8.1954 -7.9861 -7.9861 -7.7953 -7.7953 -7.6426 -7.6426 1.2251 1.2251 1.3811 1.3811 1.4550 1.4550 1.4654 1.4654 3.8631 3.8631 3.8913 3.8913 3.9598 3.9598 4.0548 4.0548 4.1449 4.1449 4.3380 4.3380 4.5885 4.5885 4.7004 4.7004 4.9206 4.9206 4.9788 4.9788 5.0338 5.0338 5.0522 5.0522 6.1437 6.1437 6.3114 6.3114 6.5399 6.5399 6.9430 6.9430 6.9717 6.9717 6.9931 6.9931 7.4396 7.4396 7.5917 7.5917 7.6594 7.6594 7.7276 7.7276 7.8521 7.8521 7.9545 7.9545 9.4740 9.4740 9.6956 9.6956 9.8782 9.8782 9.9597 9.9597 10.1787 10.1787 10.2005 10.2005 10.3070 10.3070 10.4154 10.4154 10.5205 10.5205 10.5825 10.5825 10.7210 10.7210 10.7428 10.7428 10.8690 10.8690 10.8846 10.8846 11.0465 11.0465 11.1326 11.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3328 0.2355 ( 18904 PWs) bands (ev): -27.1462 -27.1462 -27.1360 -27.1360 -27.1212 -27.1212 -27.1130 -27.1130 -27.1078 -27.1078 -27.1067 -27.1067 -27.0885 -27.0885 -27.0867 -27.0867 -27.0278 -27.0278 -27.0267 -27.0267 -27.0207 -27.0207 -27.0169 -27.0169 -11.1077 -11.1077 -10.9308 -10.9308 -10.9012 -10.9012 -10.7057 -10.7057 -10.0761 -10.0761 -10.0500 -10.0500 -10.0429 -10.0429 -10.0253 -10.0253 -9.9626 -9.9626 -9.9383 -9.9383 -9.9162 -9.9162 -9.8911 -9.8911 -9.5928 -9.5928 -9.5539 -9.5539 -9.4880 -9.4880 -9.4483 -9.4483 -9.0255 -9.0255 -9.0062 -9.0062 -8.9926 -8.9926 -8.9752 -8.9752 -8.9267 -8.9267 -8.9125 -8.9125 -8.8941 -8.8941 -8.8709 -8.8709 -8.8600 -8.8600 -8.8454 -8.8454 -8.8081 -8.8081 -8.7991 -8.7991 -8.7314 -8.7314 -8.7046 -8.7046 -8.6852 -8.6852 -8.6453 -8.6453 -8.5954 -8.5954 -8.5859 -8.5859 -8.5783 -8.5783 -8.5624 -8.5624 -8.1068 -8.1068 -7.9202 -7.9202 -7.8946 -7.8946 -7.7374 -7.7374 1.2794 1.2794 1.3905 1.3905 1.4060 1.4060 1.4445 1.4445 3.9102 3.9102 3.9972 3.9972 4.1236 4.1236 4.1884 4.1884 4.2132 4.2132 4.2992 4.2992 4.6120 4.6120 4.6442 4.6442 4.7016 4.7016 4.7423 4.7423 4.9534 4.9534 5.0157 5.0157 6.3314 6.3314 6.4495 6.4495 6.6274 6.6274 6.7315 6.7315 6.9771 6.9771 7.0417 7.0417 7.2807 7.2807 7.4673 7.4673 7.6172 7.6172 7.6265 7.6265 7.8281 7.8281 7.8771 7.8771 9.5787 9.5787 9.9156 9.9156 9.9528 9.9528 10.0480 10.0480 10.1599 10.1599 10.2857 10.2857 10.3460 10.3460 10.4162 10.4162 10.4738 10.4738 10.5430 10.5430 10.6479 10.6479 10.7966 10.7966 10.8183 10.8183 10.8895 10.8895 11.0684 11.0684 11.0989 11.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6081 ev ! total energy = -1020.77415784 Ry Harris-Foulkes estimate = -1020.77415785 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -283.00001433 Ry hartree contribution = 200.72916302 Ry xc contribution = -277.67687107 Ry ewald contribution = -660.82643201 Ry smearing contrib. (-TS) = -0.00000344 Ry convergence has been achieved in 11 iterations Writing output data file Sr3GeO.save init_run : 4.88s CPU 5.03s WALL ( 1 calls) electrons : 146.53s CPU 149.67s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 4.01s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 129.19s CPU 131.27s WALL ( 11 calls) sum_band : 15.07s CPU 15.59s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.13s WALL ( 12 calls) newd : 2.06s CPU 2.60s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 184 calls) cegterg : 125.52s CPU 127.49s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.51s WALL ( 88 calls) addusdens : 0.91s CPU 1.26s WALL ( 11 calls) Called by *egterg: h_psi : 69.53s CPU 70.58s WALL ( 543 calls) s_psi : 8.76s CPU 8.82s WALL ( 543 calls) g_psi : 0.11s CPU 0.10s WALL ( 447 calls) cdiaghg : 36.74s CPU 36.79s WALL ( 535 calls) cegterg:over : 5.59s CPU 5.59s WALL ( 447 calls) cegterg:upda : 4.21s CPU 4.24s WALL ( 447 calls) cegterg:last : 1.49s CPU 1.51s WALL ( 88 calls) cdiaghg:chol : 1.89s CPU 1.87s WALL ( 535 calls) cdiaghg:inve : 1.46s CPU 1.50s WALL ( 535 calls) cdiaghg:para : 3.10s CPU 3.08s WALL ( 1070 calls) Called by h_psi: h_psi:vloc : 54.77s CPU 55.61s WALL ( 543 calls) h_psi:vnl : 14.60s CPU 14.79s WALL ( 543 calls) add_vuspsi : 7.44s CPU 7.61s WALL ( 543 calls) General routines calbec : 9.66s CPU 9.68s WALL ( 631 calls) fft : 0.43s CPU 0.42s WALL ( 356 calls) ffts : 0.06s CPU 0.06s WALL ( 92 calls) fftw : 61.22s CPU 62.25s WALL ( 226192 calls) interpolate : 0.16s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 34.95s CPU 35.57s WALL ( 226640 calls) PWSCF : 2m38.34s CPU 2m43.64s WALL This run was terminated on: 23: 4:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=