Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:53:22 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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 166 83 21 17410 6137 833 Max 167 84 22 17418 6192 842 Sum 11953 5995 1581 1253923 444493 60431 bravais-lattice index = 14 lattice parameter (alat) = 15.8794 a.u. unit-cell volume = 4597.3617 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 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)= 15.879367 celldm(2)= 0.932762 celldm(3)= 1.314769 celldm(4)= 0.351351 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 0.932762 0.000000 ) a(3) = ( 0.000000 0.461946 1.230944 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.072085 -0.402330 ) b(3) = ( 0.000000 0.000000 0.812385 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [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= 10 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 0.2707950), wk = 0.0740741 k( 3) = ( 0.0000000 0.3573616 -0.1341099), wk = 0.0740741 k( 4) = ( 0.0000000 0.3573616 0.1366851), wk = 0.0740741 k( 5) = ( 0.0000000 0.3573616 -0.4049048), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2707950), wk = 0.1481481 k( 8) = ( 0.3333333 0.3573616 -0.1341099), wk = 0.1481481 k( 9) = ( 0.3333333 0.3573616 0.1366851), wk = 0.1481481 k( 10) = ( 0.3333333 0.3573616 -0.4049048), wk = 0.1481481 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 1253923 G-vectors FFT dimensions: ( 128, 120, 180) Smooth grid: 444493 G-vectors FFT dimensions: ( 96, 90, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.32 Mb ( 1556, 140) NL pseudopotentials 6.98 Mb ( 778, 588) Each V/rho on FFT grid 0.70 Mb ( 46080) Each G-vector array 0.13 Mb ( 17415) G-vector shells 0.13 Mb ( 17189) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.30 Mb ( 1556, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.51 Mb ( 588, 2, 140) Arrays for rho mixing 5.62 Mb ( 46080, 8) Initial potential from superposition of free atoms starting charge 115.83888, renormalised to 116.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 13.0 secs per-process dynamical memory: 207.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 8.9 total cpu time spent up to now is 71.3 secs total energy = -626.68352369 Ry Harris-Foulkes estimate = -626.91123023 Ry estimated scf accuracy < 0.35804714 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 5.5 total cpu time spent up to now is 102.3 secs total energy = -626.76757986 Ry Harris-Foulkes estimate = -626.79127756 Ry estimated scf accuracy < 0.03988834 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 5.9 total cpu time spent up to now is 134.8 secs total energy = -626.77807146 Ry Harris-Foulkes estimate = -626.78158513 Ry estimated scf accuracy < 0.00708258 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-06, avg # of iterations = 6.9 total cpu time spent up to now is 167.5 secs total energy = -626.78009689 Ry Harris-Foulkes estimate = -626.78065785 Ry estimated scf accuracy < 0.00153835 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 4.3 total cpu time spent up to now is 193.4 secs total energy = -626.78046532 Ry Harris-Foulkes estimate = -626.78050556 Ry estimated scf accuracy < 0.00013376 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.8 total cpu time spent up to now is 222.4 secs total energy = -626.78051318 Ry Harris-Foulkes estimate = -626.78052360 Ry estimated scf accuracy < 0.00002498 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 247.9 secs total energy = -626.78052103 Ry Harris-Foulkes estimate = -626.78052144 Ry estimated scf accuracy < 0.00000150 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 4.0 total cpu time spent up to now is 282.4 secs total energy = -626.78052207 Ry Harris-Foulkes estimate = -626.78052204 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 308.0 secs total energy = -626.78052212 Ry Harris-Foulkes estimate = -626.78052212 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 3.0 total cpu time spent up to now is 333.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 55493 PWs) bands (ev): -16.7691 -16.7691 -16.7667 -16.7667 -16.6194 -16.6194 -16.6097 -16.6097 -8.8414 -8.8414 -8.7747 -8.7747 -8.6631 -8.6631 -8.6613 -8.6613 -8.6313 -8.6313 -8.5985 -8.5985 -8.5435 -8.5435 -8.5116 -8.5116 -5.5531 -5.5531 -5.5338 -5.5338 -5.4368 -5.4368 -5.3956 -5.3956 -5.2734 -5.2734 -5.2613 -5.2613 -5.2422 -5.2422 -5.2386 -5.2386 -4.6397 -4.6397 -4.6271 -4.6271 -4.6039 -4.6039 -4.6035 -4.6035 -4.5913 -4.5913 -4.5900 -4.5900 -4.1339 -4.1339 -4.0848 -4.0848 -4.0824 -4.0824 -4.0649 -4.0649 -4.0002 -4.0002 -3.9584 -3.9584 -3.9556 -3.9556 -3.9089 -3.9089 -1.1293 -1.1293 -1.0552 -1.0552 0.2756 0.2756 0.4503 0.4503 0.4967 0.4967 0.5080 0.5080 0.9067 0.9067 1.0586 1.0586 1.1636 1.1636 1.2241 1.2241 1.3816 1.3816 1.4456 1.4456 1.4937 1.4937 1.5204 1.5204 1.6741 1.6741 1.7794 1.7794 1.8125 1.8125 1.8565 1.8565 1.9393 1.9393 2.1495 2.1495 2.1842 2.1842 2.4851 2.4851 2.5118 2.5118 2.6903 2.6903 5.4015 5.4015 6.0419 6.0419 6.8097 6.8097 7.3337 7.3337 7.3599 7.3599 7.3914 7.3914 7.4694 7.4694 7.5900 7.5900 7.7200 7.7200 7.8958 7.8958 7.9641 7.9641 7.9804 7.9804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2708 ( 55527 PWs) bands (ev): -16.7690 -16.7690 -16.7667 -16.7667 -16.6194 -16.6194 -16.6097 -16.6097 -8.8356 -8.8356 -8.8010 -8.8010 -8.6609 -8.6609 -8.6416 -8.6416 -8.6364 -8.6364 -8.5931 -8.5931 -8.5382 -8.5382 -8.5170 -8.5170 -5.5510 -5.5510 -5.5300 -5.5300 -5.4387 -5.4387 -5.3935 -5.3935 -5.2699 -5.2699 -5.2570 -5.2570 -5.2468 -5.2468 -5.2432 -5.2432 -4.6372 -4.6372 -4.6300 -4.6300 -4.6061 -4.6061 -4.5988 -4.5988 -4.5900 -4.5900 -4.5876 -4.5876 -4.1270 -4.1270 -4.0931 -4.0931 -4.0835 -4.0835 -4.0710 -4.0710 -4.0135 -4.0135 -3.9658 -3.9658 -3.9556 -3.9556 -3.9064 -3.9064 -1.1205 -1.1205 -1.0817 -1.0817 0.3334 0.3334 0.4392 0.4392 0.5049 0.5049 0.5660 0.5660 0.9596 0.9596 1.0925 1.0925 1.1373 1.1373 1.2537 1.2537 1.3783 1.3783 1.4284 1.4284 1.4426 1.4426 1.5465 1.5465 1.6480 1.6480 1.7108 1.7108 1.8607 1.8607 1.9130 1.9130 2.0086 2.0086 2.1027 2.1027 2.1298 2.1298 2.3049 2.3049 2.5520 2.5520 2.6336 2.6336 5.6775 5.6775 6.0036 6.0036 6.9560 6.9560 7.1434 7.1434 7.3441 7.3441 7.4557 7.4557 7.5350 7.5350 7.5500 7.5500 7.5998 7.5998 7.7358 7.7358 8.0082 8.0082 8.0846 8.0846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3574-0.1341 ( 55593 PWs) bands (ev): -16.7685 -16.7685 -16.7672 -16.7672 -16.6190 -16.6190 -16.6099 -16.6099 -8.8171 -8.8171 -8.7629 -8.7629 -8.6921 -8.6921 -8.6765 -8.6765 -8.6408 -8.6408 -8.6035 -8.6035 -8.5375 -8.5375 -8.5171 -8.5171 -5.5486 -5.5486 -5.5382 -5.5382 -5.4272 -5.4272 -5.3925 -5.3925 -5.2676 -5.2676 -5.2517 -5.2517 -5.2451 -5.2451 -5.2342 -5.2342 -4.6514 -4.6514 -4.6334 -4.6334 -4.6039 -4.6039 -4.5973 -4.5973 -4.5920 -4.5920 -4.5904 -4.5904 -4.1080 -4.1080 -4.0947 -4.0947 -4.0813 -4.0813 -4.0597 -4.0597 -3.9953 -3.9953 -3.9599 -3.9599 -3.9166 -3.9166 -3.9010 -3.9010 -1.0890 -1.0890 -1.0349 -1.0349 0.2938 0.2938 0.4179 0.4179 0.4821 0.4821 0.5179 0.5179 0.8041 0.8041 0.9902 0.9902 1.0943 1.0943 1.1714 1.1714 1.3774 1.3774 1.4484 1.4484 1.4979 1.4979 1.5432 1.5432 1.6310 1.6310 1.7205 1.7205 1.9127 1.9127 1.9656 1.9656 2.0283 2.0283 2.0936 2.0936 2.2310 2.2310 2.2919 2.2919 2.4892 2.4892 2.6033 2.6033 5.7811 5.7811 5.9719 5.9719 7.0346 7.0346 7.0704 7.0704 7.3250 7.3250 7.4842 7.4842 7.5148 7.5148 7.7311 7.7311 7.7891 7.7891 7.8896 7.8896 7.9681 7.9681 8.0846 8.0847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3574 0.1367 ( 55575 PWs) bands (ev): -16.7685 -16.7685 -16.7672 -16.7672 -16.6190 -16.6190 -16.6099 -16.6099 -8.8228 -8.8228 -8.7700 -8.7700 -8.7071 -8.7071 -8.6506 -8.6506 -8.6378 -8.6378 -8.6034 -8.6034 -8.5426 -8.5426 -8.5119 -8.5119 -5.5448 -5.5448 -5.5362 -5.5362 -5.4223 -5.4223 -5.3922 -5.3922 -5.2705 -5.2705 -5.2550 -5.2550 -5.2469 -5.2469 -5.2367 -5.2367 -4.6437 -4.6437 -4.6281 -4.6281 -4.6054 -4.6054 -4.6010 -4.6010 -4.5900 -4.5900 -4.5871 -4.5871 -4.1195 -4.1195 -4.0962 -4.0962 -4.0931 -4.0931 -4.0749 -4.0749 -3.9810 -3.9810 -3.9503 -3.9503 -3.9180 -3.9180 -3.9051 -3.9051 -1.1463 -1.1463 -1.0416 -1.0416 0.3305 0.3305 0.4651 0.4651 0.5033 0.5033 0.5686 0.5686 0.8290 0.8290 1.0156 1.0156 1.1034 1.1034 1.2301 1.2301 1.3561 1.3561 1.4596 1.4596 1.5136 1.5136 1.5803 1.5803 1.6282 1.6282 1.7227 1.7227 1.8393 1.8393 1.9083 1.9083 2.0334 2.0334 2.0881 2.0881 2.1815 2.1815 2.2386 2.2386 2.4710 2.4710 2.5595 2.5595 5.7088 5.7088 6.0165 6.0165 6.9878 6.9878 7.2315 7.2315 7.3430 7.3430 7.4326 7.4326 7.5297 7.5297 7.7328 7.7328 7.7677 7.7677 7.7860 7.7860 7.9966 7.9967 8.0606 8.0607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3574-0.4049 ( 55557 PWs) bands (ev): -16.7684 -16.7684 -16.7672 -16.7672 -16.6190 -16.6190 -16.6099 -16.6099 -8.8109 -8.8109 -8.7893 -8.7893 -8.7059 -8.7059 -8.6454 -8.6454 -8.6269 -8.6269 -8.6130 -8.6130 -8.5373 -8.5373 -8.5174 -8.5174 -5.5461 -5.5461 -5.5333 -5.5333 -5.4275 -5.4275 -5.3918 -5.3918 -5.2642 -5.2642 -5.2541 -5.2541 -5.2467 -5.2467 -5.2391 -5.2391 -4.6439 -4.6439 -4.6342 -4.6342 -4.6051 -4.6051 -4.5969 -4.5969 -4.5906 -4.5906 -4.5878 -4.5878 -4.1193 -4.1193 -4.0989 -4.0989 -4.0879 -4.0879 -4.0698 -4.0698 -3.9879 -3.9879 -3.9567 -3.9567 -3.9170 -3.9170 -3.9036 -3.9036 -1.1286 -1.1286 -1.0309 -1.0309 0.3435 0.3435 0.4493 0.4493 0.4697 0.4697 0.5736 0.5736 0.8576 0.8576 1.0011 1.0011 1.0837 1.0837 1.1911 1.1911 1.3314 1.3314 1.4804 1.4804 1.5130 1.5130 1.5585 1.5585 1.6460 1.6460 1.7137 1.7137 1.8457 1.8457 1.9519 1.9519 2.0527 2.0527 2.1015 2.1015 2.1531 2.1531 2.2277 2.2277 2.5177 2.5177 2.5341 2.5341 5.8307 5.8307 6.0072 6.0072 6.9838 6.9838 7.3244 7.3244 7.3386 7.3386 7.4086 7.4086 7.6508 7.6508 7.6787 7.6787 7.7576 7.7576 7.8526 7.8526 7.9383 7.9384 8.0017 8.0020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 55513 PWs) bands (ev): -16.7684 -16.7684 -16.7673 -16.7673 -16.6169 -16.6169 -16.6121 -16.6121 -8.8058 -8.8058 -8.7515 -8.7515 -8.6787 -8.6787 -8.6580 -8.6580 -8.6435 -8.6435 -8.6131 -8.6131 -8.5472 -8.5472 -8.5429 -8.5429 -5.5447 -5.5447 -5.5349 -5.5349 -5.4259 -5.4259 -5.4048 -5.4048 -5.2690 -5.2690 -5.2603 -5.2603 -5.2494 -5.2494 -5.2419 -5.2419 -4.6398 -4.6398 -4.6291 -4.6291 -4.6094 -4.6094 -4.6042 -4.6042 -4.5983 -4.5983 -4.5917 -4.5917 -4.1117 -4.1117 -4.0863 -4.0863 -4.0695 -4.0695 -4.0607 -4.0607 -3.9889 -3.9889 -3.9743 -3.9743 -3.9379 -3.9379 -3.9124 -3.9124 -1.0016 -1.0016 -0.9567 -0.9567 0.3585 0.3585 0.4430 0.4430 0.4940 0.4940 0.6066 0.6066 0.8725 0.8725 0.9759 0.9759 1.1847 1.1847 1.2317 1.2317 1.2914 1.2914 1.3460 1.3460 1.4920 1.4920 1.5502 1.5502 1.6132 1.6132 1.6753 1.6753 1.7683 1.7683 1.8631 1.8631 1.9806 1.9806 2.0913 2.0913 2.1250 2.1250 2.2415 2.2415 2.3247 2.3247 2.4500 2.4500 5.8991 5.8991 6.2817 6.2817 7.2471 7.2471 7.3033 7.3033 7.5033 7.5033 7.5263 7.5263 7.6435 7.6435 7.7600 7.7600 7.9115 7.9115 8.1147 8.1147 8.1972 8.1972 8.2916 8.2916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2708 ( 55549 PWs) bands (ev): -16.7684 -16.7684 -16.7672 -16.7672 -16.6170 -16.6170 -16.6121 -16.6121 -8.8002 -8.8002 -8.7723 -8.7723 -8.6854 -8.6854 -8.6681 -8.6681 -8.6258 -8.6258 -8.5995 -8.5995 -8.5463 -8.5463 -8.5411 -8.5411 -5.5426 -5.5426 -5.5317 -5.5317 -5.4271 -5.4271 -5.4043 -5.4043 -5.2657 -5.2657 -5.2583 -5.2583 -5.2511 -5.2511 -5.2457 -5.2457 -4.6396 -4.6396 -4.6292 -4.6292 -4.6107 -4.6107 -4.6029 -4.6029 -4.5948 -4.5948 -4.5886 -4.5886 -4.1133 -4.1133 -4.0932 -4.0932 -4.0771 -4.0771 -4.0645 -4.0645 -3.9983 -3.9983 -3.9765 -3.9765 -3.9384 -3.9384 -3.9095 -3.9095 -0.9930 -0.9930 -0.9615 -0.9615 0.3852 0.3852 0.4658 0.4658 0.5060 0.5060 0.6343 0.6343 0.8889 0.8889 0.9959 0.9959 1.1385 1.1385 1.2214 1.2214 1.2798 1.2798 1.3388 1.3388 1.4955 1.4955 1.5551 1.5551 1.6000 1.6000 1.7026 1.7026 1.8301 1.8301 1.8953 1.8953 1.9664 1.9664 2.0470 2.0470 2.1131 2.1131 2.1511 2.1511 2.3343 2.3343 2.4239 2.4239 6.0225 6.0225 6.2206 6.2206 7.2250 7.2250 7.3069 7.3069 7.4299 7.4299 7.5024 7.5024 7.7326 7.7326 7.7895 7.7895 7.8869 7.8869 7.9723 7.9723 8.0416 8.0417 8.2341 8.2341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3574-0.1341 ( 55560 PWs) bands (ev): -16.7681 -16.7681 -16.7675 -16.7675 -16.6167 -16.6167 -16.6121 -16.6121 -8.7843 -8.7843 -8.7428 -8.7428 -8.6841 -8.6841 -8.6799 -8.6799 -8.6465 -8.6465 -8.6056 -8.6056 -8.5667 -8.5667 -8.5534 -8.5534 -5.5436 -5.5436 -5.5378 -5.5378 -5.4185 -5.4185 -5.3976 -5.3976 -5.2657 -5.2657 -5.2536 -5.2536 -5.2469 -5.2469 -5.2361 -5.2361 -4.6534 -4.6534 -4.6349 -4.6349 -4.6094 -4.6094 -4.6028 -4.6028 -4.5967 -4.5967 -4.5919 -4.5919 -4.0959 -4.0959 -4.0852 -4.0852 -4.0690 -4.0690 -4.0536 -4.0536 -3.9777 -3.9777 -3.9564 -3.9564 -3.9196 -3.9196 -3.9060 -3.9060 -0.9577 -0.9577 -0.9145 -0.9145 0.3141 0.3141 0.4100 0.4100 0.4708 0.4708 0.5378 0.5378 0.8326 0.8326 0.9540 0.9540 1.0546 1.0546 1.1817 1.1817 1.3093 1.3093 1.4252 1.4252 1.4711 1.4711 1.5421 1.5421 1.6341 1.6341 1.6779 1.6779 1.8688 1.8688 1.9289 1.9289 1.9946 1.9946 2.0525 2.0525 2.1362 2.1362 2.1869 2.1869 2.2462 2.2462 2.3710 2.3710 6.1255 6.1255 6.2663 6.2663 7.2397 7.2397 7.4482 7.4482 7.5100 7.5100 7.6009 7.6009 7.6954 7.6954 7.7938 7.7938 7.8223 7.8223 7.9816 7.9816 8.0788 8.0788 8.1975 8.1975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3574 0.1367 ( 55552 PWs) bands (ev): -16.7681 -16.7681 -16.7675 -16.7675 -16.6167 -16.6167 -16.6121 -16.6121 -8.7931 -8.7931 -8.7507 -8.7507 -8.7005 -8.7005 -8.6557 -8.6557 -8.6373 -8.6373 -8.6090 -8.6090 -8.5623 -8.5623 -8.5533 -8.5533 -5.5386 -5.5386 -5.5338 -5.5338 -5.4164 -5.4164 -5.3967 -5.3967 -5.2689 -5.2689 -5.2573 -5.2573 -5.2503 -5.2503 -5.2381 -5.2381 -4.6457 -4.6457 -4.6305 -4.6305 -4.6101 -4.6101 -4.6024 -4.6024 -4.5959 -4.5959 -4.5902 -4.5902 -4.1071 -4.1071 -4.0939 -4.0939 -4.0727 -4.0727 -4.0633 -4.0633 -3.9688 -3.9688 -3.9533 -3.9533 -3.9201 -3.9201 -3.9088 -3.9088 -0.9962 -0.9962 -0.9271 -0.9271 0.3514 0.3514 0.4457 0.4457 0.5117 0.5117 0.5987 0.5987 0.8338 0.8338 0.9748 0.9748 1.0599 1.0599 1.2082 1.2082 1.3005 1.3005 1.3920 1.3920 1.4758 1.4758 1.5479 1.5479 1.6440 1.6440 1.7185 1.7185 1.8270 1.8270 1.8713 1.8713 1.9826 1.9826 2.0333 2.0333 2.0980 2.0980 2.1603 2.1603 2.2552 2.2552 2.3577 2.3577 6.0237 6.0237 6.2265 6.2265 7.1501 7.1501 7.2080 7.2080 7.5009 7.5009 7.6113 7.6113 7.7301 7.7301 7.8194 7.8194 7.8713 7.8713 8.0044 8.0044 8.1669 8.1669 8.2468 8.2468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3574-0.4049 ( 55552 PWs) bands (ev): -16.7681 -16.7681 -16.7675 -16.7675 -16.6167 -16.6167 -16.6121 -16.6121 -8.7795 -8.7795 -8.7641 -8.7641 -8.7047 -8.7047 -8.6680 -8.6680 -8.6207 -8.6207 -8.6070 -8.6070 -8.5663 -8.5663 -8.5513 -8.5513 -5.5399 -5.5399 -5.5327 -5.5327 -5.4193 -5.4193 -5.3981 -5.3981 -5.2633 -5.2633 -5.2572 -5.2572 -5.2500 -5.2500 -5.2375 -5.2375 -4.6468 -4.6468 -4.6359 -4.6359 -4.6096 -4.6096 -4.6013 -4.6013 -4.5946 -4.5946 -4.5898 -4.5898 -4.1105 -4.1105 -4.0950 -4.0950 -4.0738 -4.0738 -4.0599 -4.0599 -3.9708 -3.9708 -3.9566 -3.9566 -3.9180 -3.9180 -3.9059 -3.9059 -0.9774 -0.9774 -0.9130 -0.9130 0.3756 0.3756 0.4081 0.4081 0.4791 0.4791 0.5880 0.5880 0.8464 0.8464 0.9534 0.9534 1.0183 1.0183 1.1916 1.1916 1.3111 1.3111 1.4301 1.4301 1.4716 1.4716 1.5762 1.5762 1.6243 1.6243 1.7143 1.7143 1.8325 1.8325 1.9043 1.9043 1.9857 1.9857 2.0579 2.0579 2.1071 2.1071 2.1617 2.1617 2.2659 2.2659 2.3161 2.3161 6.1213 6.1213 6.2267 6.2267 7.2116 7.2116 7.2849 7.2849 7.3922 7.3922 7.6928 7.6928 7.7130 7.7130 7.8461 7.8461 7.9594 7.9594 7.9827 7.9827 8.0879 8.0879 8.1661 8.1661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.6098 ev ! total energy = -626.78052213 Ry Harris-Foulkes estimate = -626.78052213 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -195.21720254 Ry hartree contribution = 145.47316373 Ry xc contribution = -197.47897056 Ry ewald contribution = -379.55751276 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2CdI4.save init_run : 9.62s CPU 10.10s WALL ( 1 calls) electrons : 313.20s CPU 320.99s WALL ( 1 calls) Called by init_run: wfcinit : 5.97s CPU 6.05s WALL ( 1 calls) potinit : 0.55s CPU 0.55s WALL ( 1 calls) Called by electrons: c_bands : 259.00s CPU 260.27s WALL ( 11 calls) sum_band : 43.65s CPU 47.08s WALL ( 11 calls) v_of_rho : 0.62s CPU 0.63s WALL ( 11 calls) v_h : 0.06s CPU 0.07s WALL ( 11 calls) v_xc : 0.56s CPU 0.56s WALL ( 11 calls) newd : 9.87s CPU 13.19s WALL ( 11 calls) mix_rho : 0.41s CPU 0.42s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.24s CPU 1.20s WALL ( 230 calls) cegterg : 237.04s CPU 238.25s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.40s WALL ( 110 calls) addusdens : 5.42s CPU 8.60s WALL ( 11 calls) Called by *egterg: h_psi : 161.43s CPU 162.29s WALL ( 658 calls) s_psi : 13.49s CPU 13.46s WALL ( 658 calls) g_psi : 0.32s CPU 0.36s WALL ( 538 calls) cdiaghg : 30.24s CPU 30.33s WALL ( 638 calls) cegterg:over : 13.38s CPU 13.41s WALL ( 538 calls) cegterg:upda : 12.97s CPU 12.93s WALL ( 538 calls) cegterg:last : 3.66s CPU 3.65s WALL ( 110 calls) cdiaghg:chol : 1.38s CPU 1.36s WALL ( 638 calls) cdiaghg:inve : 1.10s CPU 1.12s WALL ( 638 calls) cdiaghg:para : 2.36s CPU 2.32s WALL ( 1276 calls) Called by h_psi: h_psi:vloc : 128.34s CPU 129.23s WALL ( 658 calls) h_psi:vnl : 32.06s CPU 32.05s WALL ( 658 calls) add_vuspsi : 16.46s CPU 16.46s WALL ( 658 calls) General routines calbec : 20.64s CPU 20.65s WALL ( 768 calls) fft : 1.58s CPU 1.60s WALL ( 335 calls) ffts : 0.16s CPU 0.16s WALL ( 88 calls) fftw : 140.89s CPU 141.62s WALL ( 214308 calls) interpolate : 0.58s CPU 0.59s WALL ( 88 calls) Parallel routines fft_scatter : 72.92s CPU 73.72s WALL ( 214731 calls) PWSCF : 5m38.90s CPU 5m50.60s WALL This run was terminated on: 5:59:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=