Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 72 19 8684 4108 571 Max 119 73 20 8691 4137 576 Sum 4281 2607 699 312825 148475 20643 bravais-lattice index = 14 lattice parameter (alat) = 12.4098 a.u. unit-cell volume = 4343.3471 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 12.409831 celldm(2)= 1.330745 celldm(3)= 1.707781 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 1.330745 0.000000 ) a(3) = ( 0.000000 0.000000 1.707781 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.751459 -0.000000 ) b(3) = ( 0.000000 0.000000 0.585555 ) 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 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) 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 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6653723 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8538907 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6653723 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8538907 ) isym = 4 180 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 ) 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6653723 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8538907 ) 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 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6653723 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8538907 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 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 0.1951850), wk = 0.0740741 k( 3) = ( 0.0000000 0.2504863 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2504863 0.1951850), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.1951850), wk = 0.1481481 k( 7) = ( 0.3333333 0.2504863 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2504863 0.1951850), 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: 312825 G-vectors FFT dimensions: ( 72, 90, 120) Smooth grid: 148475 G-vectors FFT dimensions: ( 50, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.76 Mb ( 1050, 172) NL pseudopotentials 3.97 Mb ( 525, 496) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 8686) G-vector shells 0.03 Mb ( 4344) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.02 Mb ( 1050, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 2.60 Mb ( 496, 2, 172) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 143.92799, renormalised to 144.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 5.0 total cpu time spent up to now is 34.5 secs total energy = -751.02301285 Ry Harris-Foulkes estimate = -751.21740709 Ry estimated scf accuracy < 0.38931119 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 5.0 total cpu time spent up to now is 50.9 secs total energy = -751.06979427 Ry Harris-Foulkes estimate = -751.23385330 Ry estimated scf accuracy < 0.30897363 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 2.4 total cpu time spent up to now is 62.7 secs total energy = -751.14294647 Ry Harris-Foulkes estimate = -751.15363255 Ry estimated scf accuracy < 0.02404819 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 5.8 total cpu time spent up to now is 78.3 secs total energy = -751.14704536 Ry Harris-Foulkes estimate = -751.15398677 Ry estimated scf accuracy < 0.01767969 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.2 total cpu time spent up to now is 89.3 secs total energy = -751.15035735 Ry Harris-Foulkes estimate = -751.15085593 Ry estimated scf accuracy < 0.00126590 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-07, avg # of iterations = 5.2 total cpu time spent up to now is 102.4 secs total energy = -751.15058043 Ry Harris-Foulkes estimate = -751.15059048 Ry estimated scf accuracy < 0.00003157 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 116.2 secs total energy = -751.15059323 Ry Harris-Foulkes estimate = -751.15059283 Ry estimated scf accuracy < 0.00000172 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.1 total cpu time spent up to now is 130.1 secs total energy = -751.15059357 Ry Harris-Foulkes estimate = -751.15059412 Ry estimated scf accuracy < 0.00000124 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 141.1 secs total energy = -751.15059378 Ry Harris-Foulkes estimate = -751.15059384 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.1 total cpu time spent up to now is 152.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18571 PWs) bands (ev): -28.8476 -28.8476 -28.8473 -28.8473 -28.8461 -28.8461 -28.8460 -28.8460 -28.6510 -28.6510 -28.6510 -28.6510 -28.6486 -28.6486 -28.6484 -28.6484 -11.6708 -11.6708 -11.6688 -11.6688 -11.6620 -11.6620 -11.6601 -11.6601 -11.5036 -11.5036 -11.5014 -11.5014 -11.4865 -11.4865 -11.4781 -11.4781 -10.5441 -10.5441 -10.5440 -10.5440 -10.5390 -10.5390 -10.5371 -10.5371 -10.5343 -10.5343 -10.5258 -10.5258 -10.5089 -10.5089 -10.5041 -10.5041 -10.3935 -10.3935 -10.3929 -10.3929 -10.3605 -10.3605 -10.3477 -10.3477 -10.3462 -10.3462 -10.3406 -10.3406 -10.3287 -10.3287 -10.3266 -10.3266 -4.8591 -4.8591 -4.5860 -4.5860 -4.5734 -4.5734 -4.5130 -4.5130 -0.7931 -0.7931 -0.6940 -0.6940 -0.2990 -0.2990 -0.2873 -0.2873 -0.1847 -0.1847 -0.1459 -0.1459 -0.1086 -0.1086 -0.0578 -0.0578 -0.0227 -0.0227 0.0017 0.0017 0.0487 0.0487 0.3245 0.3245 2.6097 2.6097 3.6117 3.6117 3.6406 3.6406 3.6444 3.6444 4.3343 4.3343 4.3539 4.3539 4.3607 4.3607 4.3948 4.3948 4.5957 4.5957 4.8291 4.8291 4.8499 4.8499 4.9028 4.9028 4.9403 4.9403 5.0042 5.0042 5.0832 5.0832 5.1410 5.1410 5.1614 5.1614 5.4833 5.4833 5.4860 5.4860 5.6355 5.6355 6.0378 6.0378 6.1714 6.1714 6.2225 6.2225 6.2805 6.2805 7.2101 7.2101 7.4389 7.4389 7.8265 7.8265 7.9307 7.9307 8.2147 8.2147 8.2677 8.2677 8.5033 8.5033 8.7299 8.7299 8.8028 8.8028 9.0730 9.0730 9.1336 9.1336 9.2411 9.2411 9.3906 9.3906 9.4044 9.4044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1952 ( 18568 PWs) bands (ev): -28.8475 -28.8475 -28.8474 -28.8474 -28.8461 -28.8461 -28.8460 -28.8460 -28.6510 -28.6510 -28.6510 -28.6510 -28.6485 -28.6485 -28.6484 -28.6484 -11.6704 -11.6704 -11.6695 -11.6695 -11.6613 -11.6613 -11.6604 -11.6604 -11.5031 -11.5031 -11.5020 -11.5020 -11.4843 -11.4843 -11.4801 -11.4801 -10.5446 -10.5446 -10.5441 -10.5441 -10.5387 -10.5387 -10.5378 -10.5378 -10.5317 -10.5317 -10.5282 -10.5282 -10.5071 -10.5071 -10.5048 -10.5048 -10.3930 -10.3930 -10.3927 -10.3927 -10.3577 -10.3577 -10.3515 -10.3515 -10.3445 -10.3445 -10.3421 -10.3421 -10.3283 -10.3283 -10.3273 -10.3273 -4.8058 -4.8058 -4.6849 -4.6849 -4.5303 -4.5303 -4.5156 -4.5156 -0.6384 -0.6384 -0.6118 -0.6118 -0.4349 -0.4349 -0.2791 -0.2791 -0.2681 -0.2681 -0.2209 -0.2209 -0.1392 -0.1392 -0.1224 -0.1224 -0.0400 -0.0400 -0.0138 -0.0138 0.1842 0.1842 0.3004 0.3004 2.9552 2.9552 3.4844 3.4844 3.7350 3.7350 3.8602 3.8602 4.0657 4.0657 4.2067 4.2067 4.4008 4.4008 4.5156 4.5156 4.5883 4.5883 4.6473 4.6473 4.7663 4.7663 4.8789 4.8789 4.9292 4.9292 5.0113 5.0113 5.0314 5.0314 5.1943 5.1943 5.2340 5.2340 5.2567 5.2567 5.4584 5.4584 5.4646 5.4646 5.9535 5.9535 6.1088 6.1088 6.1544 6.1544 6.2758 6.2758 7.6191 7.6191 7.6505 7.6505 8.0849 8.0849 8.2700 8.2700 8.3253 8.3253 8.3960 8.3960 8.6094 8.6094 8.8634 8.8634 8.9530 8.9530 8.9961 8.9961 9.0826 9.0826 9.1616 9.1616 9.3402 9.3402 9.5030 9.5034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2505-0.0000 ( 18611 PWs) bands (ev): -28.8475 -28.8475 -28.8474 -28.8474 -28.8461 -28.8461 -28.8461 -28.8461 -28.6504 -28.6504 -28.6503 -28.6503 -28.6492 -28.6492 -28.6490 -28.6490 -11.6705 -11.6705 -11.6695 -11.6695 -11.6613 -11.6613 -11.6604 -11.6604 -11.4993 -11.4993 -11.4955 -11.4955 -11.4907 -11.4907 -11.4838 -11.4838 -10.5433 -10.5433 -10.5428 -10.5428 -10.5403 -10.5403 -10.5395 -10.5395 -10.5304 -10.5304 -10.5265 -10.5265 -10.5086 -10.5086 -10.5064 -10.5064 -10.3836 -10.3836 -10.3812 -10.3812 -10.3629 -10.3629 -10.3591 -10.3591 -10.3444 -10.3444 -10.3395 -10.3395 -10.3347 -10.3347 -10.3334 -10.3334 -4.7705 -4.7705 -4.5972 -4.5972 -4.5720 -4.5720 -4.5659 -4.5659 -0.7779 -0.7779 -0.6089 -0.6089 -0.5284 -0.5284 -0.2517 -0.2517 -0.1162 -0.1162 -0.1001 -0.1001 -0.0732 -0.0732 -0.0631 -0.0631 -0.0383 -0.0383 -0.0075 -0.0075 0.0091 0.0091 0.0425 0.0425 2.8870 2.8870 3.4292 3.4292 3.6155 3.6155 3.8573 3.8573 4.1479 4.1479 4.3468 4.3468 4.4304 4.4304 4.4919 4.4919 4.5740 4.5740 4.6443 4.6443 4.8133 4.8133 4.9221 4.9221 5.2500 5.2500 5.3000 5.3000 5.3456 5.3456 5.3720 5.3720 5.5430 5.5430 5.5563 5.5563 5.5875 5.5875 5.6942 5.6942 5.9593 5.9593 6.0021 6.0021 6.0579 6.0579 6.1845 6.1845 7.3503 7.3503 7.4668 7.4668 7.8239 7.8239 7.8445 7.8445 7.9637 7.9637 8.0381 8.0381 8.0771 8.0771 8.1543 8.1543 8.6624 8.6624 8.6934 8.6934 8.8537 8.8537 9.1735 9.1735 9.6001 9.6001 9.6860 9.6860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2505 0.1952 ( 18564 PWs) bands (ev): -28.8475 -28.8475 -28.8474 -28.8474 -28.8461 -28.8461 -28.8461 -28.8461 -28.6504 -28.6504 -28.6503 -28.6503 -28.6491 -28.6491 -28.6490 -28.6490 -11.6703 -11.6703 -11.6698 -11.6698 -11.6610 -11.6610 -11.6605 -11.6605 -11.4984 -11.4984 -11.4966 -11.4966 -11.4888 -11.4888 -11.4855 -11.4855 -10.5432 -10.5432 -10.5428 -10.5428 -10.5396 -10.5396 -10.5389 -10.5389 -10.5303 -10.5303 -10.5280 -10.5280 -10.5079 -10.5079 -10.5068 -10.5068 -10.3826 -10.3826 -10.3814 -10.3814 -10.3621 -10.3621 -10.3600 -10.3600 -10.3441 -10.3441 -10.3417 -10.3417 -10.3339 -10.3339 -10.3333 -10.3333 -4.7287 -4.7287 -4.6376 -4.6376 -4.5826 -4.5826 -4.5594 -4.5594 -0.6685 -0.6685 -0.5871 -0.5871 -0.5597 -0.5597 -0.3595 -0.3595 -0.1917 -0.1917 -0.1379 -0.1379 -0.1128 -0.1128 -0.1054 -0.1054 -0.0588 -0.0588 -0.0445 -0.0445 0.1388 0.1388 0.1627 0.1627 3.1260 3.1260 3.5123 3.5123 3.6116 3.6116 3.8223 3.8223 4.0552 4.0552 4.2790 4.2790 4.4690 4.4690 4.5314 4.5314 4.6183 4.6183 4.6310 4.6310 4.7412 4.7412 4.8683 4.8683 5.0026 5.0026 5.1094 5.1094 5.1889 5.1889 5.2315 5.2315 5.4681 5.4681 5.5019 5.5019 5.6636 5.6636 5.7311 5.7311 5.9464 5.9464 6.0061 6.0061 6.1639 6.1639 6.2416 6.2416 7.6913 7.6913 7.7938 7.7938 7.9303 7.9303 7.9518 7.9518 8.1453 8.1453 8.3141 8.3141 8.3448 8.3448 8.4216 8.4216 8.6845 8.6845 8.8613 8.8613 8.8796 8.8796 9.1341 9.1341 9.3067 9.3067 9.3600 9.3600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18555 PWs) bands (ev): -28.8471 -28.8471 -28.8470 -28.8470 -28.8464 -28.8464 -28.8463 -28.8463 -28.6510 -28.6510 -28.6510 -28.6510 -28.6485 -28.6485 -28.6484 -28.6484 -11.6693 -11.6693 -11.6668 -11.6668 -11.6645 -11.6645 -11.6618 -11.6618 -11.5040 -11.5040 -11.5029 -11.5029 -11.4874 -11.4874 -11.4832 -11.4832 -10.5507 -10.5507 -10.5481 -10.5481 -10.5428 -10.5428 -10.5414 -10.5414 -10.5232 -10.5232 -10.5203 -10.5203 -10.5123 -10.5123 -10.5100 -10.5100 -10.3899 -10.3899 -10.3885 -10.3885 -10.3560 -10.3560 -10.3507 -10.3507 -10.3476 -10.3476 -10.3451 -10.3451 -10.3301 -10.3301 -10.3286 -10.3286 -4.7280 -4.7280 -4.5807 -4.5807 -4.5515 -4.5515 -4.5145 -4.5145 -0.7926 -0.7926 -0.5499 -0.5499 -0.4969 -0.4969 -0.3248 -0.3248 -0.2681 -0.2681 -0.2397 -0.2397 -0.1924 -0.1924 -0.1721 -0.1721 -0.1485 -0.1485 -0.0155 -0.0155 0.0806 0.0806 0.2664 0.2664 3.4357 3.4357 3.7127 3.7127 3.9471 3.9471 4.0814 4.0814 4.1139 4.1139 4.1340 4.1340 4.3418 4.3418 4.4265 4.4265 4.4744 4.4744 4.7828 4.7828 4.8371 4.8371 5.0018 5.0018 5.0326 5.0326 5.1309 5.1309 5.1740 5.1740 5.2165 5.2165 5.4353 5.4353 5.4568 5.4568 5.4905 5.4905 5.5051 5.5051 5.7401 5.7401 6.0301 6.0301 6.3800 6.3800 6.7684 6.7684 7.5178 7.5178 7.5675 7.5675 7.7052 7.7052 7.7357 7.7357 8.1664 8.1664 8.2919 8.2919 8.5241 8.5241 8.5704 8.5704 8.6603 8.6603 8.7867 8.7867 8.8290 8.8290 8.9803 8.9803 9.0867 9.0867 9.1446 9.1446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1952 ( 18545 PWs) bands (ev): -28.8471 -28.8471 -28.8470 -28.8470 -28.8464 -28.8464 -28.8463 -28.8463 -28.6510 -28.6510 -28.6510 -28.6510 -28.6485 -28.6485 -28.6484 -28.6484 -11.6691 -11.6691 -11.6680 -11.6680 -11.6632 -11.6632 -11.6620 -11.6620 -11.5038 -11.5038 -11.5032 -11.5032 -11.4863 -11.4863 -11.4842 -11.4842 -10.5520 -10.5520 -10.5475 -10.5475 -10.5436 -10.5436 -10.5393 -10.5393 -10.5256 -10.5256 -10.5195 -10.5195 -10.5119 -10.5119 -10.5086 -10.5086 -10.3897 -10.3897 -10.3888 -10.3888 -10.3564 -10.3564 -10.3538 -10.3538 -10.3461 -10.3461 -10.3450 -10.3450 -10.3297 -10.3297 -10.3279 -10.3279 -4.6933 -4.6933 -4.6211 -4.6211 -4.5393 -4.5393 -4.5222 -4.5222 -0.7637 -0.7637 -0.6540 -0.6540 -0.4393 -0.4393 -0.3316 -0.3316 -0.3127 -0.3127 -0.2877 -0.2877 -0.2187 -0.2187 -0.1775 -0.1775 -0.0322 -0.0322 0.0246 0.0246 0.1453 0.1453 0.2310 0.2310 3.4822 3.4822 3.7074 3.7074 3.7156 3.7156 3.8936 3.8936 3.9753 3.9753 4.1947 4.1947 4.3757 4.3757 4.4116 4.4116 4.6138 4.6138 4.7160 4.7160 4.8839 4.8839 4.9750 4.9750 5.0629 5.0629 5.1523 5.1523 5.3325 5.3325 5.4216 5.4216 5.4475 5.4475 5.5361 5.5361 5.6791 5.6791 5.7407 5.7407 5.7706 5.7706 5.8742 5.8742 6.3382 6.3382 6.5625 6.5625 7.2059 7.2059 7.5456 7.5456 7.6301 7.6301 7.7426 7.7426 7.8627 7.8627 8.1964 8.1964 8.3232 8.3232 8.4828 8.4828 8.6229 8.6229 8.6639 8.6639 8.8508 8.8508 8.9120 8.9120 9.1233 9.1233 9.2228 9.2228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2505-0.0000 ( 18558 PWs) bands (ev): -28.8471 -28.8471 -28.8470 -28.8470 -28.8464 -28.8464 -28.8463 -28.8463 -28.6504 -28.6504 -28.6504 -28.6504 -28.6492 -28.6492 -28.6491 -28.6491 -11.6688 -11.6688 -11.6672 -11.6672 -11.6642 -11.6642 -11.6624 -11.6624 -11.4999 -11.4999 -11.4979 -11.4979 -11.4913 -11.4913 -11.4880 -11.4880 -10.5489 -10.5489 -10.5461 -10.5461 -10.5442 -10.5442 -10.5415 -10.5415 -10.5240 -10.5240 -10.5202 -10.5202 -10.5152 -10.5152 -10.5104 -10.5104 -10.3797 -10.3797 -10.3776 -10.3776 -10.3593 -10.3593 -10.3566 -10.3566 -10.3478 -10.3478 -10.3453 -10.3453 -10.3359 -10.3359 -10.3349 -10.3349 -4.6677 -4.6677 -4.5639 -4.5639 -4.5601 -4.5601 -4.5486 -4.5486 -0.6658 -0.6658 -0.5637 -0.5637 -0.5488 -0.5488 -0.4627 -0.4627 -0.4123 -0.4123 -0.3738 -0.3738 -0.1852 -0.1852 -0.1799 -0.1799 -0.0178 -0.0178 0.0307 0.0307 0.0853 0.0853 0.1645 0.1645 3.6146 3.6146 3.8794 3.8794 4.0898 4.0898 4.1272 4.1272 4.2082 4.2082 4.4281 4.4281 4.4519 4.4519 4.5713 4.5713 4.6911 4.6911 4.7316 4.7316 4.8356 4.8356 4.8879 4.8879 4.9140 4.9140 4.9742 4.9742 5.0740 5.0740 5.2583 5.2583 5.3460 5.3460 5.4847 5.4847 5.6691 5.6691 5.7100 5.7100 5.8482 5.8482 5.9663 5.9663 5.9932 5.9932 6.1918 6.1918 7.6826 7.6826 7.6979 7.6979 7.7665 7.7665 7.8707 7.8707 8.0893 8.0893 8.1405 8.1405 8.2415 8.2415 8.2517 8.2517 8.3137 8.3137 8.6426 8.6426 8.6732 8.6732 8.8120 8.8120 9.0093 9.0093 9.1301 9.1302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2505 0.1952 ( 18553 PWs) bands (ev): -28.8471 -28.8471 -28.8470 -28.8470 -28.8464 -28.8464 -28.8464 -28.8464 -28.6504 -28.6504 -28.6504 -28.6504 -28.6491 -28.6491 -28.6491 -28.6491 -11.6685 -11.6685 -11.6678 -11.6678 -11.6635 -11.6635 -11.6626 -11.6626 -11.4994 -11.4994 -11.4984 -11.4984 -11.4905 -11.4905 -11.4889 -11.4889 -10.5490 -10.5490 -10.5464 -10.5464 -10.5433 -10.5433 -10.5409 -10.5409 -10.5250 -10.5250 -10.5210 -10.5210 -10.5135 -10.5135 -10.5107 -10.5107 -10.3798 -10.3798 -10.3787 -10.3787 -10.3595 -10.3595 -10.3567 -10.3567 -10.3471 -10.3471 -10.3455 -10.3455 -10.3357 -10.3357 -10.3346 -10.3346 -4.6425 -4.6425 -4.5912 -4.5912 -4.5562 -4.5562 -4.5496 -4.5496 -0.7206 -0.7206 -0.6783 -0.6783 -0.5635 -0.5635 -0.5419 -0.5419 -0.3065 -0.3065 -0.2319 -0.2319 -0.1454 -0.1454 -0.1345 -0.1345 -0.0322 -0.0322 0.0047 0.0047 0.1274 0.1274 0.1483 0.1483 3.5870 3.5870 3.7790 3.7790 3.8828 3.8828 4.0918 4.0918 4.1817 4.1817 4.2290 4.2290 4.4947 4.4947 4.5235 4.5235 4.7215 4.7215 4.7664 4.7664 4.8147 4.8147 4.9074 4.9074 5.0260 5.0260 5.0935 5.0935 5.1372 5.1372 5.3044 5.3044 5.4998 5.4998 5.5410 5.5410 5.6530 5.6530 5.6890 5.6890 6.0003 6.0003 6.1039 6.1039 6.1838 6.1838 6.2334 6.2334 7.3072 7.3072 7.5748 7.5748 7.7270 7.7270 7.8431 7.8431 7.9150 7.9150 8.0411 8.0411 8.1370 8.1370 8.2771 8.2771 8.4958 8.4958 8.5719 8.5719 8.6639 8.6639 8.8343 8.8343 8.9266 8.9266 9.0118 9.0119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.9813 ev ! total energy = -751.15059381 Ry Harris-Foulkes estimate = -751.15059381 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.27935992 Ry hartree contribution = 104.81300385 Ry xc contribution = -253.09413450 Ry ewald contribution = -488.59010323 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SrGe2.save init_run : 9.11s CPU 6.21s WALL ( 1 calls) electrons : 198.36s CPU 144.77s WALL ( 1 calls) Called by init_run: wfcinit : 6.85s CPU 4.85s WALL ( 1 calls) potinit : 0.42s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 149.63s CPU 118.32s WALL ( 11 calls) sum_band : 40.96s CPU 21.89s WALL ( 11 calls) v_of_rho : 0.40s CPU 0.21s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.37s CPU 0.19s WALL ( 11 calls) newd : 7.34s CPU 4.29s WALL ( 11 calls) mix_rho : 0.30s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.02s CPU 0.52s WALL ( 184 calls) cegterg : 139.11s CPU 112.83s WALL ( 88 calls) Called by sum_band: sum_band:bec : 3.56s CPU 1.81s WALL ( 88 calls) addusdens : 4.27s CPU 2.70s WALL ( 11 calls) Called by *egterg: h_psi : 93.60s CPU 66.87s WALL ( 415 calls) s_psi : 9.40s CPU 9.33s WALL ( 415 calls) g_psi : 0.15s CPU 0.20s WALL ( 319 calls) cdiaghg : 21.03s CPU 21.40s WALL ( 399 calls) cegterg:over : 6.46s CPU 6.49s WALL ( 319 calls) cegterg:upda : 5.70s CPU 5.74s WALL ( 319 calls) cegterg:last : 2.10s CPU 2.12s WALL ( 88 calls) cdiaghg:chol : 1.26s CPU 1.38s WALL ( 399 calls) cdiaghg:inve : 1.10s CPU 1.06s WALL ( 399 calls) cdiaghg:para : 1.85s CPU 1.97s WALL ( 798 calls) Called by h_psi: h_psi:vloc : 74.42s CPU 48.88s WALL ( 415 calls) h_psi:vnl : 18.54s CPU 17.48s WALL ( 415 calls) add_vuspsi : 8.44s CPU 8.43s WALL ( 415 calls) General routines calbec : 18.63s CPU 13.39s WALL ( 503 calls) fft : 1.74s CPU 0.89s WALL ( 335 calls) ffts : 0.15s CPU 0.08s WALL ( 88 calls) fftw : 88.96s CPU 55.52s WALL ( 197672 calls) interpolate : 0.40s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 31.76s CPU 21.49s WALL ( 198095 calls) PWSCF : 3m33.03s CPU 2m39.82s WALL This run was terminated on: 0:37:23 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=