Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:12:40 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 87 87 23 3835 3835 535 Max 88 88 24 3840 3840 540 Sum 6315 6315 1709 276299 276299 38639 bravais-lattice index = 14 lattice parameter (alat) = 15.9448 a.u. unit-cell volume = 2858.4443 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.944768 celldm(2)= 1.000000 celldm(3)= 0.722619 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.218618 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.218618 0.975810 0.000000 ) a(3) = ( 0.000000 0.000000 0.722619 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.224038 -0.000000 ) b(2) = ( 0.000000 1.024789 -0.000000 ) b(3) = ( 0.000000 0.000000 1.383854 ) PseudoPot. # 1 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Cu 11.00 63.54600 Cu( 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 [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 ) ( -0.3613097 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3613097 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3459636), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6919271), wk = 0.0277778 k( 4) = ( 0.0000000 0.3415964 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3415964 0.3459636), wk = 0.1111111 k( 6) = ( 0.0000000 0.3415964 -0.6919271), wk = 0.0555556 k( 7) = ( 0.3333333 0.0746792 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0746792 0.3459636), wk = 0.1111111 k( 9) = ( 0.3333333 0.0746792 -0.6919271), wk = 0.0555556 k( 10) = ( 0.3333333 0.4162756 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4162756 0.3459636), wk = 0.1111111 k( 12) = ( 0.3333333 0.4162756 -0.6919271), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2669172 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2669172 0.3459636), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2669172 -0.6919271), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 276299 G-vectors FFT dimensions: ( 96, 96, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.83 Mb ( 968, 124) NL pseudopotentials 3.43 Mb ( 484, 464) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3840) G-vector shells 0.01 Mb ( 1964) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.33 Mb ( 968, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.76 Mb ( 464, 2, 124) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 103.92223, renormalised to 104.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 138.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 5.3 total cpu time spent up to now is 48.3 secs total energy = -770.59536804 Ry Harris-Foulkes estimate = -770.74256080 Ry estimated scf accuracy < 0.21165141 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 5.6 total cpu time spent up to now is 71.9 secs total energy = -770.52948821 Ry Harris-Foulkes estimate = -770.76782372 Ry estimated scf accuracy < 0.58219030 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 90.3 secs total energy = -770.66390410 Ry Harris-Foulkes estimate = -770.69385134 Ry estimated scf accuracy < 0.09417453 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 105.6 secs total energy = -770.67606016 Ry Harris-Foulkes estimate = -770.67682194 Ry estimated scf accuracy < 0.00242021 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 7.0 total cpu time spent up to now is 129.6 secs total energy = -770.67669256 Ry Harris-Foulkes estimate = -770.67676796 Ry estimated scf accuracy < 0.00027873 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 147.2 secs total energy = -770.67676259 Ry Harris-Foulkes estimate = -770.67676618 Ry estimated scf accuracy < 0.00001975 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 3.3 total cpu time spent up to now is 166.1 secs total energy = -770.67676874 Ry Harris-Foulkes estimate = -770.67676930 Ry estimated scf accuracy < 0.00000218 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 3.5 total cpu time spent up to now is 185.3 secs total energy = -770.67676935 Ry Harris-Foulkes estimate = -770.67676938 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 3.4 total cpu time spent up to now is 203.9 secs total energy = -770.67676944 Ry Harris-Foulkes estimate = -770.67676945 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 3.5 total cpu time spent up to now is 222.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34467 PWs) bands (ev): -15.5125 -15.5125 -15.5073 -15.5073 -8.4400 -8.4400 -8.0722 -8.0722 -7.7201 -7.7201 -7.6485 -7.6485 -7.5845 -7.5845 -7.5397 -7.5397 -4.2977 -4.2977 -4.2768 -4.2768 -2.9245 -2.9245 -2.8525 -2.8525 -2.8413 -2.8413 -2.8171 -2.8171 -0.2999 -0.2999 -0.1367 -0.1367 0.1544 0.1544 0.7233 0.7233 0.9947 0.9947 1.2909 1.2909 1.4024 1.4024 1.5533 1.5533 1.6177 1.6177 1.6953 1.6953 1.8400 1.8400 1.8537 1.8537 2.0217 2.0217 2.1072 2.1072 2.2064 2.2064 2.3470 2.3470 2.7155 2.7155 2.7739 2.7739 2.9396 2.9396 3.1288 3.1288 3.2632 3.2632 3.4025 3.4025 3.4270 3.4270 3.5087 3.5087 3.6033 3.6033 3.6154 3.6154 3.6515 3.6515 3.7562 3.7562 3.8532 3.8532 4.0010 4.0010 4.0682 4.0682 4.0696 4.0696 4.1078 4.1078 4.2028 4.2028 4.2683 4.2683 4.5112 4.5112 4.8596 4.8596 4.9989 4.9989 6.9018 6.9018 7.8510 7.8510 7.8904 7.8904 7.9164 7.9164 8.0852 8.0852 8.1660 8.1660 8.3231 8.3231 8.6232 8.6232 8.8739 8.8739 9.4819 9.4819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3460 ( 34543 PWs) bands (ev): -15.5109 -15.5109 -15.5071 -15.5071 -8.3814 -8.3814 -8.1126 -8.1126 -7.6922 -7.6922 -7.6500 -7.6500 -7.5958 -7.5958 -7.5853 -7.5853 -4.2960 -4.2960 -4.2842 -4.2842 -2.9111 -2.9111 -2.8834 -2.8834 -2.8589 -2.8589 -2.8303 -2.8303 -0.1979 -0.1979 -0.1242 -0.1242 0.0119 0.0119 0.5831 0.5831 0.9686 0.9686 1.3000 1.3000 1.5118 1.5118 1.5803 1.5803 1.6772 1.6772 1.7242 1.7242 1.8170 1.8170 1.9548 1.9548 1.9799 1.9799 2.0576 2.0576 2.2398 2.2398 2.3953 2.3953 2.5181 2.5181 2.6366 2.6366 3.0134 3.0134 3.1810 3.1810 3.3053 3.3053 3.3592 3.3592 3.4280 3.4280 3.4818 3.4818 3.5348 3.5348 3.6133 3.6133 3.7222 3.7222 3.7554 3.7554 3.8039 3.8039 4.0222 4.0222 4.1783 4.1783 4.1976 4.1976 4.2233 4.2233 4.3217 4.3217 4.3584 4.3584 4.4607 4.4607 4.6813 4.6813 4.8629 4.8629 7.5123 7.5123 7.7501 7.7501 8.0324 8.0324 8.1162 8.1162 8.2554 8.2554 8.4635 8.4635 8.5237 8.5237 8.5674 8.5674 9.1191 9.1192 9.2309 9.2525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6919 ( 34584 PWs) bands (ev): -15.5081 -15.5081 -15.5081 -15.5081 -8.2394 -8.2394 -8.2394 -8.2394 -7.6395 -7.6395 -7.6395 -7.6395 -7.6353 -7.6353 -7.6353 -7.6353 -4.2941 -4.2941 -4.2941 -4.2941 -2.9146 -2.9146 -2.9146 -2.9146 -2.8530 -2.8530 -2.8530 -2.8530 -0.1057 -0.1057 -0.1057 -0.1057 0.1812 0.1812 0.1812 0.1812 1.0857 1.0857 1.0857 1.0857 1.5950 1.5950 1.5950 1.5950 1.7327 1.7327 1.7327 1.7327 1.8435 1.8435 1.8435 1.8435 2.0734 2.0734 2.0734 2.0734 2.3243 2.3243 2.3243 2.3243 2.4979 2.4979 2.4979 2.4979 3.1675 3.1675 3.1675 3.1675 3.3376 3.3376 3.3376 3.3376 3.3888 3.3888 3.3888 3.3888 3.5209 3.5209 3.5209 3.5209 3.7809 3.7809 3.7809 3.7809 3.9095 3.9095 3.9095 3.9095 4.3729 4.3729 4.3729 4.3729 4.3957 4.3957 4.3957 4.3957 4.5058 4.5058 4.5058 4.5058 4.5890 4.5890 4.5890 4.5890 7.5668 7.5668 7.5668 7.5668 7.7830 7.7830 7.7830 7.7830 8.7445 8.7445 8.7445 8.7445 9.3418 9.3418 9.3418 9.3418 9.5107 9.5107 9.5107 9.5107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3416-0.0000 ( 34539 PWs) bands (ev): -15.5119 -15.5119 -15.5079 -15.5079 -8.4160 -8.4160 -8.0850 -8.0850 -7.7644 -7.7644 -7.6526 -7.6526 -7.5646 -7.5646 -7.5353 -7.5353 -4.2941 -4.2941 -4.2720 -4.2720 -2.9047 -2.9047 -2.8547 -2.8547 -2.8394 -2.8394 -2.8070 -2.8070 -0.1844 -0.1844 -0.0555 -0.0555 0.1481 0.1481 0.8317 0.8317 1.0404 1.0404 1.2551 1.2551 1.3087 1.3087 1.4620 1.4620 1.5765 1.5765 1.6547 1.6547 1.7380 1.7380 1.8853 1.8853 2.0238 2.0238 2.0845 2.0845 2.1100 2.1100 2.2671 2.2671 2.6245 2.6245 2.8143 2.8143 2.9484 2.9484 3.1501 3.1501 3.2706 3.2706 3.4078 3.4078 3.4248 3.4248 3.5079 3.5079 3.6011 3.6011 3.6137 3.6137 3.6451 3.6451 3.7313 3.7313 3.8435 3.8435 3.9558 3.9558 4.0294 4.0294 4.0672 4.0672 4.1096 4.1096 4.1745 4.1745 4.3360 4.3360 4.4066 4.4066 4.6719 4.6719 4.8839 4.8839 7.5901 7.5901 8.0080 8.0080 8.0765 8.0765 8.1477 8.1477 8.3539 8.3539 8.4857 8.4857 8.6916 8.6916 8.8584 8.8584 9.2376 9.2376 9.3168 9.3168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3416 0.3460 ( 34553 PWs) bands (ev): -15.5104 -15.5104 -15.5075 -15.5075 -8.3571 -8.3571 -8.1165 -8.1165 -7.7404 -7.7404 -7.6472 -7.6472 -7.6009 -7.6009 -7.5711 -7.5711 -4.2925 -4.2925 -4.2771 -4.2771 -2.8952 -2.8952 -2.8730 -2.8730 -2.8537 -2.8537 -2.8260 -2.8260 -0.0961 -0.0961 -0.0522 -0.0522 0.1286 0.1286 0.6158 0.6158 0.9634 0.9634 1.1895 1.1895 1.3906 1.3906 1.5237 1.5237 1.6062 1.6062 1.6531 1.6531 1.7768 1.7768 1.9011 1.9011 1.9853 1.9853 2.0697 2.0697 2.1748 2.1748 2.3259 2.3259 2.5134 2.5134 2.6405 2.6405 3.0212 3.0212 3.1944 3.1944 3.3084 3.3084 3.3560 3.3560 3.4385 3.4385 3.4836 3.4836 3.5339 3.5339 3.6162 3.6162 3.6887 3.6887 3.8036 3.8036 3.8814 3.8814 3.9461 3.9461 4.1155 4.1155 4.1565 4.1565 4.2272 4.2272 4.2680 4.2680 4.3762 4.3762 4.4244 4.4244 4.6575 4.6575 4.8130 4.8130 7.6380 7.6380 7.9236 7.9236 8.1556 8.1556 8.2666 8.2666 8.4600 8.4600 8.6232 8.6232 8.8777 8.8777 8.9395 8.9395 9.3180 9.3180 9.5588 9.5589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3416-0.6919 ( 34524 PWs) bands (ev): -15.5080 -15.5080 -15.5080 -15.5080 -8.2235 -8.2235 -8.2234 -8.2234 -7.6786 -7.6786 -7.6785 -7.6785 -7.6220 -7.6220 -7.6220 -7.6220 -4.2881 -4.2881 -4.2861 -4.2861 -2.8985 -2.8985 -2.8841 -2.8841 -2.8578 -2.8578 -2.8478 -2.8478 -0.0388 -0.0388 -0.0378 -0.0378 0.2566 0.2566 0.2735 0.2735 1.0556 1.0556 1.0766 1.0766 1.4378 1.4378 1.4907 1.4907 1.6554 1.6554 1.6928 1.6928 1.7967 1.7967 1.8319 1.8319 2.0201 2.0201 2.0312 2.0312 2.3008 2.3008 2.3029 2.3029 2.4730 2.4730 2.4806 2.4806 3.1696 3.1696 3.1711 3.1711 3.3414 3.3414 3.3546 3.3546 3.3950 3.3950 3.3979 3.3979 3.5223 3.5223 3.5223 3.5223 3.8143 3.8143 3.8234 3.8234 3.9371 3.9371 3.9397 3.9397 4.2261 4.2261 4.2437 4.2437 4.3764 4.3764 4.3792 4.3792 4.4814 4.4814 4.4923 4.4923 4.5616 4.5616 4.5684 4.5684 7.8522 7.8522 7.8741 7.8741 8.2069 8.2069 8.2266 8.2266 8.9102 8.9103 8.9328 8.9328 9.2418 9.2418 9.2596 9.2596 9.7038 9.7038 9.7055 9.7055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0747-0.0000 ( 34539 PWs) bands (ev): -15.5119 -15.5119 -15.5079 -15.5079 -8.4160 -8.4160 -8.0850 -8.0850 -7.7644 -7.7644 -7.6526 -7.6526 -7.5646 -7.5646 -7.5353 -7.5353 -4.2941 -4.2941 -4.2720 -4.2720 -2.9047 -2.9047 -2.8547 -2.8547 -2.8394 -2.8394 -2.8070 -2.8070 -0.1844 -0.1844 -0.0555 -0.0555 0.1481 0.1481 0.8317 0.8317 1.0404 1.0404 1.2551 1.2551 1.3087 1.3087 1.4620 1.4620 1.5765 1.5765 1.6547 1.6547 1.7380 1.7380 1.8853 1.8853 2.0238 2.0238 2.0845 2.0845 2.1100 2.1100 2.2671 2.2671 2.6245 2.6245 2.8143 2.8143 2.9484 2.9484 3.1501 3.1501 3.2706 3.2706 3.4078 3.4078 3.4248 3.4248 3.5079 3.5079 3.6011 3.6011 3.6137 3.6137 3.6451 3.6451 3.7313 3.7313 3.8435 3.8435 3.9558 3.9558 4.0294 4.0294 4.0672 4.0672 4.1096 4.1096 4.1745 4.1745 4.3360 4.3360 4.4066 4.4066 4.6719 4.6719 4.8839 4.8839 7.5901 7.5901 8.0080 8.0080 8.0765 8.0765 8.1477 8.1477 8.3539 8.3539 8.4857 8.4857 8.6916 8.6916 8.8584 8.8584 9.2376 9.2376 9.3168 9.3168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0747 0.3460 ( 34553 PWs) bands (ev): -15.5104 -15.5104 -15.5075 -15.5075 -8.3571 -8.3571 -8.1165 -8.1165 -7.7404 -7.7404 -7.6472 -7.6472 -7.6009 -7.6009 -7.5711 -7.5711 -4.2925 -4.2925 -4.2771 -4.2771 -2.8952 -2.8952 -2.8730 -2.8730 -2.8537 -2.8537 -2.8260 -2.8260 -0.0961 -0.0961 -0.0522 -0.0522 0.1286 0.1286 0.6158 0.6158 0.9634 0.9634 1.1895 1.1895 1.3906 1.3906 1.5237 1.5237 1.6062 1.6062 1.6531 1.6531 1.7768 1.7768 1.9011 1.9011 1.9853 1.9853 2.0697 2.0697 2.1748 2.1748 2.3259 2.3259 2.5134 2.5134 2.6405 2.6405 3.0212 3.0212 3.1944 3.1944 3.3084 3.3084 3.3560 3.3560 3.4385 3.4385 3.4836 3.4836 3.5339 3.5339 3.6162 3.6162 3.6887 3.6887 3.8036 3.8036 3.8814 3.8814 3.9461 3.9461 4.1155 4.1155 4.1565 4.1565 4.2272 4.2272 4.2680 4.2680 4.3762 4.3762 4.4244 4.4244 4.6575 4.6575 4.8130 4.8130 7.6380 7.6380 7.9236 7.9236 8.1556 8.1556 8.2666 8.2666 8.4600 8.4600 8.6232 8.6232 8.8777 8.8777 8.9395 8.9395 9.3180 9.3180 9.5589 9.5589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0747-0.6919 ( 34524 PWs) bands (ev): -15.5080 -15.5080 -15.5080 -15.5080 -8.2235 -8.2235 -8.2234 -8.2234 -7.6786 -7.6786 -7.6785 -7.6785 -7.6220 -7.6220 -7.6220 -7.6220 -4.2881 -4.2881 -4.2861 -4.2861 -2.8985 -2.8985 -2.8841 -2.8841 -2.8578 -2.8578 -2.8478 -2.8478 -0.0388 -0.0388 -0.0378 -0.0378 0.2566 0.2566 0.2735 0.2735 1.0556 1.0556 1.0766 1.0766 1.4378 1.4378 1.4907 1.4907 1.6554 1.6554 1.6928 1.6928 1.7967 1.7967 1.8319 1.8319 2.0201 2.0201 2.0312 2.0312 2.3008 2.3008 2.3029 2.3029 2.4730 2.4730 2.4806 2.4806 3.1696 3.1696 3.1711 3.1711 3.3414 3.3414 3.3546 3.3546 3.3950 3.3950 3.3979 3.3979 3.5223 3.5223 3.5223 3.5223 3.8143 3.8143 3.8234 3.8234 3.9371 3.9371 3.9397 3.9397 4.2261 4.2261 4.2437 4.2437 4.3764 4.3764 4.3792 4.3792 4.4814 4.4814 4.4923 4.4923 4.5616 4.5616 4.5684 4.5684 7.8522 7.8522 7.8741 7.8741 8.2069 8.2069 8.2266 8.2266 8.9102 8.9102 8.9328 8.9328 9.2418 9.2418 9.2596 9.2596 9.7038 9.7038 9.7055 9.7055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4163-0.0000 ( 34574 PWs) bands (ev): -15.5111 -15.5111 -15.5085 -15.5085 -8.3907 -8.3907 -8.0945 -8.0945 -7.7967 -7.7967 -7.6702 -7.6702 -7.5722 -7.5722 -7.5067 -7.5067 -4.2915 -4.2915 -4.2666 -4.2666 -2.8859 -2.8859 -2.8568 -2.8568 -2.8369 -2.8369 -2.7964 -2.7964 -0.0754 -0.0754 0.0527 0.0527 0.2344 0.2344 0.8837 0.8837 1.0042 1.0042 1.1460 1.1460 1.2646 1.2646 1.3749 1.3749 1.5472 1.5472 1.5687 1.5687 1.6767 1.6767 1.9311 1.9311 1.9564 1.9564 2.0649 2.0649 2.1088 2.1088 2.2389 2.2389 2.4756 2.4756 2.8839 2.8839 2.9527 2.9527 3.1651 3.1651 3.2756 3.2756 3.3985 3.3985 3.4306 3.4306 3.5072 3.5072 3.5973 3.5973 3.6110 3.6110 3.6387 3.6387 3.7193 3.7193 3.8547 3.8547 3.9224 3.9224 4.0172 4.0172 4.0662 4.0662 4.1029 4.1029 4.1956 4.1956 4.2400 4.2400 4.3593 4.3593 4.6150 4.6150 4.7460 4.7460 7.9801 7.9801 8.1994 8.1994 8.2543 8.2543 8.6254 8.6254 8.7566 8.7566 8.7748 8.7748 9.1163 9.1163 9.1746 9.1746 9.2450 9.2450 9.2898 9.2899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4163 0.3460 ( 34520 PWs) bands (ev): -15.5098 -15.5098 -15.5080 -15.5080 -8.3319 -8.3319 -8.1186 -8.1186 -7.7656 -7.7656 -7.6692 -7.6692 -7.6169 -7.6169 -7.5470 -7.5470 -4.2884 -4.2884 -4.2709 -4.2709 -2.8785 -2.8785 -2.8611 -2.8611 -2.8509 -2.8509 -2.8214 -2.8214 0.0170 0.0170 0.0760 0.0760 0.2247 0.2247 0.6223 0.6223 0.9234 0.9234 1.1243 1.1243 1.3291 1.3291 1.3956 1.3956 1.5239 1.5239 1.6375 1.6375 1.7080 1.7080 1.8555 1.8555 1.9485 1.9485 2.0778 2.0778 2.1307 2.1307 2.3358 2.3358 2.4277 2.4277 2.6762 2.6762 3.0244 3.0244 3.2090 3.2090 3.3126 3.3126 3.3512 3.3512 3.4374 3.4374 3.4840 3.4840 3.5338 3.5338 3.6143 3.6143 3.6981 3.6981 3.8251 3.8251 3.9119 3.9119 3.9241 3.9241 4.0913 4.0913 4.1260 4.1260 4.1889 4.1889 4.2476 4.2476 4.3106 4.3106 4.3745 4.3745 4.5947 4.5947 4.7411 4.7411 7.9702 7.9702 8.1855 8.1855 8.3593 8.3593 8.6015 8.6015 8.9555 8.9555 9.0812 9.0812 9.0931 9.0931 9.1893 9.1893 9.4006 9.4006 9.4481 9.4482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4163-0.6919 ( 34532 PWs) bands (ev): -15.5080 -15.5080 -15.5080 -15.5080 -8.2069 -8.2069 -8.2068 -8.2068 -7.6985 -7.6985 -7.6980 -7.6980 -7.6288 -7.6288 -7.6282 -7.6282 -4.2817 -4.2817 -4.2792 -4.2792 -2.8721 -2.8721 -2.8719 -2.8719 -2.8529 -2.8529 -2.8469 -2.8469 0.0527 0.0527 0.0772 0.0772 0.3309 0.3309 0.3454 0.3454 1.0342 1.0342 1.0531 1.0531 1.3378 1.3378 1.4152 1.4152 1.4978 1.4978 1.5948 1.5948 1.7440 1.7440 1.7826 1.7826 2.0015 2.0015 2.0082 2.0082 2.2738 2.2738 2.3086 2.3086 2.4497 2.4497 2.4752 2.4752 3.1683 3.1683 3.1713 3.1713 3.3517 3.3517 3.3639 3.3639 3.3969 3.3969 3.4005 3.4005 3.5218 3.5218 3.5262 3.5262 3.8346 3.8346 3.8373 3.8373 3.9624 3.9624 3.9749 3.9749 4.1708 4.1708 4.1868 4.1868 4.2876 4.2876 4.2971 4.2971 4.4178 4.4178 4.4388 4.4388 4.5763 4.5763 4.6024 4.6024 8.3313 8.3313 8.3378 8.3378 8.4338 8.4338 8.4643 8.4643 9.1036 9.1036 9.1272 9.1272 9.3394 9.3394 9.3398 9.3398 9.7114 9.7114 9.7228 9.7228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2669-0.0000 ( 34606 PWs) bands (ev): -15.5113 -15.5113 -15.5083 -15.5083 -8.3922 -8.3922 -8.0919 -8.0919 -7.7905 -7.7905 -7.6802 -7.6802 -7.5624 -7.5624 -7.5142 -7.5142 -4.2912 -4.2912 -4.2672 -4.2672 -2.8903 -2.8903 -2.8570 -2.8570 -2.8332 -2.8332 -2.7952 -2.7952 0.0002 0.0002 0.0330 0.0330 0.2038 0.2038 0.8229 0.8229 0.9584 0.9584 1.1325 1.1325 1.3303 1.3303 1.4133 1.4133 1.4756 1.4756 1.5778 1.5778 1.7036 1.7036 1.8994 1.8994 1.9784 1.9784 2.0989 2.0989 2.1710 2.1710 2.1911 2.1911 2.4986 2.4986 2.8574 2.8574 2.9491 2.9491 3.1702 3.1702 3.2736 3.2736 3.3782 3.3782 3.4374 3.4374 3.5089 3.5089 3.6031 3.6031 3.6118 3.6118 3.6454 3.6454 3.7271 3.7271 3.8801 3.8801 3.9961 3.9961 4.0220 4.0220 4.0236 4.0236 4.0772 4.0772 4.1594 4.1594 4.2294 4.2294 4.2870 4.2870 4.6473 4.6473 4.8383 4.8383 7.9056 7.9056 7.9402 7.9402 8.3005 8.3005 8.3181 8.3181 8.4176 8.4176 8.7631 8.7631 9.0807 9.0807 9.2479 9.2479 9.3234 9.3234 9.4286 9.4286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2669 0.3460 ( 34525 PWs) bands (ev): -15.5100 -15.5100 -15.5078 -15.5078 -8.3343 -8.3343 -8.1166 -8.1166 -7.7446 -7.7446 -7.6919 -7.6919 -7.6140 -7.6140 -7.5481 -7.5481 -4.2891 -4.2891 -4.2703 -4.2703 -2.8857 -2.8857 -2.8643 -2.8643 -2.8443 -2.8443 -2.8171 -2.8171 0.0046 0.0046 0.0712 0.0712 0.1903 0.1903 0.6948 0.6948 0.9398 0.9398 1.1451 1.1451 1.2895 1.2895 1.3798 1.3798 1.5412 1.5412 1.6464 1.6464 1.7086 1.7086 1.8429 1.8429 1.9256 1.9256 2.0818 2.0818 2.1790 2.1790 2.3015 2.3015 2.4377 2.4377 2.6922 2.6922 3.0200 3.0200 3.2104 3.2104 3.3108 3.3108 3.3488 3.3488 3.4237 3.4237 3.4849 3.4849 3.5354 3.5354 3.6129 3.6129 3.7330 3.7330 3.8004 3.8004 3.8608 3.8608 3.9940 3.9940 4.0965 4.0965 4.1234 4.1234 4.1465 4.1465 4.2201 4.2201 4.3074 4.3074 4.3320 4.3320 4.5983 4.5983 4.7504 4.7504 8.1096 8.1096 8.2681 8.2681 8.3081 8.3081 8.5041 8.5041 8.8027 8.8027 8.8834 8.8834 9.0170 9.0170 9.3128 9.3128 9.3549 9.3549 9.7543 9.7545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2669-0.6919 ( 34508 PWs) bands (ev): -15.5080 -15.5080 -15.5080 -15.5080 -8.2078 -8.2078 -8.2078 -8.2078 -7.6854 -7.6854 -7.6854 -7.6854 -7.6404 -7.6404 -7.6404 -7.6404 -4.2808 -4.2808 -4.2808 -4.2808 -2.8803 -2.8803 -2.8803 -2.8803 -2.8435 -2.8435 -2.8435 -2.8435 0.0612 0.0612 0.0612 0.0612 0.3795 0.3795 0.3795 0.3795 0.9880 0.9880 0.9880 0.9880 1.3930 1.3930 1.3930 1.3930 1.5457 1.5457 1.5457 1.5457 1.7436 1.7436 1.7436 1.7436 2.0202 2.0202 2.0202 2.0202 2.3259 2.3259 2.3259 2.3259 2.4534 2.4534 2.4534 2.4534 3.1662 3.1662 3.1662 3.1662 3.3567 3.3567 3.3567 3.3567 3.3950 3.3950 3.3950 3.3950 3.5247 3.5247 3.5247 3.5247 3.8692 3.8692 3.8692 3.8692 3.9129 3.9129 3.9129 3.9129 4.2017 4.2017 4.2017 4.2017 4.2459 4.2459 4.2459 4.2459 4.4731 4.4731 4.4731 4.4731 4.5675 4.5675 4.5675 4.5675 8.3011 8.3011 8.3011 8.3011 8.5179 8.5179 8.5179 8.5179 8.8839 8.8839 8.8839 8.8839 9.2498 9.2498 9.2498 9.2498 9.7563 9.7563 9.7563 9.7563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.6181 ev ! total energy = -770.67676945 Ry Harris-Foulkes estimate = -770.67676945 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -436.52738743 Ry hartree contribution = 299.32646750 Ry xc contribution = -286.25937333 Ry ewald contribution = -347.21647618 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsCu2I3.save init_run : 6.22s CPU 6.61s WALL ( 1 calls) electrons : 208.65s CPU 213.61s WALL ( 1 calls) Called by init_run: wfcinit : 5.02s CPU 5.22s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 182.70s CPU 186.03s WALL ( 11 calls) sum_band : 22.22s CPU 23.09s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 3.76s CPU 4.55s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.83s CPU 0.83s WALL ( 345 calls) cegterg : 168.70s CPU 171.95s WALL ( 165 calls) Called by sum_band: sum_band:bec : 2.08s CPU 2.10s WALL ( 165 calls) addusdens : 0.84s CPU 1.49s WALL ( 11 calls) Called by *egterg: h_psi : 110.31s CPU 111.45s WALL ( 844 calls) s_psi : 11.84s CPU 11.83s WALL ( 844 calls) g_psi : 0.19s CPU 0.23s WALL ( 664 calls) cdiaghg : 27.29s CPU 27.49s WALL ( 814 calls) cegterg:over : 9.03s CPU 9.05s WALL ( 664 calls) cegterg:upda : 7.74s CPU 7.73s WALL ( 664 calls) cegterg:last : 2.50s CPU 2.50s WALL ( 165 calls) cdiaghg:chol : 1.18s CPU 1.20s WALL ( 814 calls) cdiaghg:inve : 0.88s CPU 0.91s WALL ( 814 calls) cdiaghg:para : 1.97s CPU 2.00s WALL ( 1628 calls) Called by h_psi: h_psi:vloc : 86.19s CPU 87.26s WALL ( 844 calls) h_psi:vnl : 23.56s CPU 23.64s WALL ( 844 calls) add_vuspsi : 12.39s CPU 12.47s WALL ( 844 calls) General routines calbec : 14.86s CPU 14.82s WALL ( 1009 calls) fft : 0.20s CPU 0.21s WALL ( 211 calls) fftw : 96.59s CPU 97.97s WALL ( 278916 calls) Parallel routines fft_scatter : 50.36s CPU 51.78s WALL ( 279127 calls) PWSCF : 3m47.29s CPU 3m55.36s WALL This run was terminated on: 14:16:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=