Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:43:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 58 15 4336 4336 603 Max 59 59 16 4343 4343 614 Sum 4189 4189 1129 312435 312435 43791 bravais-lattice index = 14 lattice parameter (alat) = 10.1724 a.u. unit-cell volume = 3233.3959 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 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)= 10.172395 celldm(2)= 1.592235 celldm(3)= 1.929222 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 1.592235 0.000000 ) a(3) = ( 0.000000 0.000000 1.929222 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.628048 -0.000000 ) b(3) = ( 0.000000 0.000000 0.518344 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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 S 6.00 32.06500 S( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 0.7961174 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9646108 ) 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 ) ( 0.7961174 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9646108 ) 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 ) ( 0.7961174 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9646108 ) 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 ) ( 0.7961174 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9646108 ) 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= 12 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 0.1727813), wk = 0.0555556 k( 3) = ( 0.0000000 0.2093494 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2093494 0.1727813), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1727813), wk = 0.1111111 k( 7) = ( 0.2500000 0.2093494 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2093494 0.1727813), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1727813), wk = 0.0555556 k( 11) = ( -0.5000000 0.2093494 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2093494 0.1727813), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 312435 G-vectors FFT dimensions: ( 60, 96, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.91 Mb ( 1078, 116) NL pseudopotentials 5.20 Mb ( 539, 632) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4342) G-vector shells 0.02 Mb ( 2200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.63 Mb ( 1078, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 2.24 Mb ( 632, 2, 116) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 95.69436, renormalised to 96.00000 Starting wfc are 112 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.7 secs per-process dynamical memory: 88.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 27.2 secs total energy = -399.09591547 Ry Harris-Foulkes estimate = -400.88973205 Ry estimated scf accuracy < 2.27357955 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.2 total cpu time spent up to now is 46.1 secs total energy = -399.39045291 Ry Harris-Foulkes estimate = -400.70657675 Ry estimated scf accuracy < 2.74788511 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 2.8 total cpu time spent up to now is 61.5 secs total energy = -400.06373326 Ry Harris-Foulkes estimate = -400.08985303 Ry estimated scf accuracy < 0.07956844 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 10.1 total cpu time spent up to now is 82.7 secs total energy = -400.07614933 Ry Harris-Foulkes estimate = -400.07802650 Ry estimated scf accuracy < 0.00574315 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-06, avg # of iterations = 8.2 total cpu time spent up to now is 142.4 secs total energy = -400.07785187 Ry Harris-Foulkes estimate = -400.07843866 Ry estimated scf accuracy < 0.00157900 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 2.2 total cpu time spent up to now is 156.9 secs total energy = -400.07796462 Ry Harris-Foulkes estimate = -400.07802944 Ry estimated scf accuracy < 0.00015654 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 3.0 total cpu time spent up to now is 173.1 secs total energy = -400.07799739 Ry Harris-Foulkes estimate = -400.07799894 Ry estimated scf accuracy < 0.00000438 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 4.0 total cpu time spent up to now is 196.6 secs total energy = -400.07800214 Ry Harris-Foulkes estimate = -400.07800208 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 214.2 secs total energy = -400.07800226 Ry Harris-Foulkes estimate = -400.07800227 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-11, avg # of iterations = 3.0 total cpu time spent up to now is 231.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39037 PWs) bands (ev): -15.0521 -15.0521 -14.9866 -14.9866 -14.9768 -14.9768 -14.9449 -14.9449 -14.5598 -14.5598 -14.5158 -14.5158 -14.4466 -14.4466 -14.4332 -14.4332 -4.8459 -4.8459 -4.8104 -4.8104 -4.7627 -4.7627 -4.4098 -4.4098 -3.8876 -3.8876 -3.8683 -3.8683 -3.8079 -3.8079 -3.6042 -3.6042 -3.5060 -3.5060 -3.2718 -3.2718 -3.0780 -3.0780 -3.0070 -3.0070 -2.7274 -2.7274 -2.4840 -2.4840 -2.4512 -2.4512 -2.3494 -2.3494 -2.3347 -2.3347 -2.2723 -2.2723 -2.2579 -2.2579 -2.1847 -2.1847 -2.1271 -2.1271 -2.0265 -2.0265 -1.7345 -1.7345 -1.6672 -1.6672 -1.6103 -1.6103 -1.5985 -1.5985 -1.5206 -1.5206 -1.4873 -1.4873 4.6952 4.6952 4.7708 4.7708 4.7896 4.7896 4.8806 4.8806 4.9026 4.9026 4.9046 4.9046 4.9882 4.9882 4.9951 4.9951 4.9979 4.9979 5.0824 5.0824 5.3062 5.3062 5.3851 5.3851 7.8306 7.8306 7.9335 7.9335 8.5107 8.5107 8.6189 8.6189 8.7891 8.7891 8.8224 8.8224 9.2043 9.2043 9.2346 9.2346 9.2832 9.2832 9.4008 9.4009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1728 ( 39070 PWs) bands (ev): -15.0392 -15.0392 -15.0096 -15.0096 -14.9631 -14.9631 -14.9503 -14.9503 -14.5485 -14.5485 -14.5268 -14.5268 -14.4424 -14.4424 -14.4359 -14.4359 -4.8615 -4.8615 -4.8040 -4.8040 -4.6771 -4.6771 -4.4919 -4.4919 -3.8976 -3.8976 -3.8803 -3.8803 -3.7665 -3.7665 -3.6842 -3.6842 -3.4219 -3.4219 -3.3194 -3.3194 -3.0604 -3.0604 -3.0236 -3.0236 -2.6864 -2.6864 -2.5857 -2.5857 -2.3912 -2.3912 -2.3564 -2.3564 -2.3214 -2.3214 -2.3130 -2.3130 -2.2589 -2.2589 -2.2023 -2.2023 -2.0174 -2.0174 -1.9698 -1.9698 -1.8203 -1.8203 -1.7524 -1.7524 -1.5821 -1.5821 -1.5410 -1.5410 -1.5035 -1.5035 -1.4881 -1.4881 4.6577 4.6577 4.7285 4.7285 4.7682 4.7682 4.8366 4.8366 4.8576 4.8576 4.9370 4.9370 4.9986 4.9986 5.0240 5.0240 5.0624 5.0624 5.1807 5.1807 5.2441 5.2441 5.2845 5.2845 8.2089 8.2089 8.2639 8.2639 8.4275 8.4275 8.6397 8.6397 8.7615 8.7615 8.8432 8.8433 8.9593 8.9593 8.9852 8.9852 9.1330 9.1330 9.1570 9.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2093-0.0000 ( 39110 PWs) bands (ev): -15.0327 -15.0327 -14.9948 -14.9948 -14.9768 -14.9768 -14.9561 -14.9561 -14.5569 -14.5569 -14.5352 -14.5352 -14.4352 -14.4352 -14.4281 -14.4281 -4.8427 -4.8427 -4.8291 -4.8291 -4.6611 -4.6611 -4.4881 -4.4881 -3.8646 -3.8646 -3.8602 -3.8602 -3.8208 -3.8208 -3.7588 -3.7588 -3.3442 -3.3442 -3.2613 -3.2613 -3.0784 -3.0784 -3.0461 -3.0461 -2.6666 -2.6666 -2.5182 -2.5182 -2.4743 -2.4743 -2.4544 -2.4544 -2.3817 -2.3817 -2.2894 -2.2894 -2.2776 -2.2776 -2.2563 -2.2563 -1.9712 -1.9712 -1.9043 -1.9043 -1.7489 -1.7489 -1.6868 -1.6868 -1.6116 -1.6116 -1.5455 -1.5455 -1.5282 -1.5282 -1.4898 -1.4898 4.7249 4.7249 4.7390 4.7390 4.7693 4.7693 4.7926 4.7926 4.8255 4.8255 4.8523 4.8523 4.8916 4.8916 4.9698 4.9698 5.0482 5.0482 5.1432 5.1432 5.2018 5.2018 5.2811 5.2811 8.2319 8.2319 8.4356 8.4356 8.6063 8.6063 8.6586 8.6586 8.9428 8.9428 8.9980 8.9980 9.0768 9.0768 9.1228 9.1228 9.3743 9.3743 9.4529 9.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2093 0.1728 ( 39115 PWs) bands (ev): -15.0227 -15.0227 -15.0026 -15.0026 -14.9741 -14.9741 -14.9626 -14.9626 -14.5507 -14.5507 -14.5398 -14.5398 -14.4335 -14.4335 -14.4300 -14.4300 -4.8210 -4.8210 -4.7588 -4.7588 -4.6886 -4.6886 -4.5622 -4.5622 -3.8785 -3.8785 -3.8688 -3.8688 -3.8033 -3.8033 -3.7747 -3.7747 -3.3242 -3.3242 -3.2834 -3.2834 -3.0693 -3.0693 -3.0527 -3.0527 -2.6350 -2.6350 -2.5632 -2.5632 -2.4903 -2.4903 -2.4729 -2.4729 -2.3357 -2.3357 -2.2915 -2.2915 -2.2616 -2.2616 -2.2245 -2.2245 -1.9500 -1.9500 -1.8859 -1.8859 -1.7657 -1.7657 -1.7168 -1.7168 -1.5882 -1.5882 -1.5558 -1.5558 -1.5253 -1.5253 -1.5022 -1.5022 4.6385 4.6385 4.6648 4.6648 4.7809 4.7809 4.8204 4.8204 4.8309 4.8309 4.8903 4.8903 4.9311 4.9311 5.0219 5.0219 5.0467 5.0467 5.1314 5.1314 5.1914 5.1914 5.2248 5.2248 8.4186 8.4186 8.5429 8.5429 8.7496 8.7496 8.7628 8.7628 8.8954 8.8954 9.0065 9.0065 9.1519 9.1519 9.1595 9.1595 9.2214 9.2214 9.3588 9.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 39073 PWs) bands (ev): -15.0282 -15.0282 -14.9818 -14.9818 -14.9699 -14.9699 -14.9473 -14.9473 -14.5399 -14.5399 -14.5152 -14.5152 -14.4597 -14.4597 -14.4567 -14.4567 -4.8774 -4.8774 -4.7866 -4.7866 -4.7748 -4.7748 -4.5471 -4.5471 -3.9276 -3.9276 -3.8401 -3.8401 -3.7774 -3.7774 -3.6685 -3.6685 -3.5557 -3.5557 -3.3523 -3.3523 -3.1534 -3.1534 -3.0545 -3.0545 -2.6812 -2.6812 -2.5509 -2.5509 -2.5079 -2.5079 -2.3498 -2.3498 -2.3220 -2.3220 -2.2510 -2.2510 -2.2372 -2.2372 -2.2054 -2.2054 -2.0172 -2.0172 -1.8178 -1.8178 -1.7965 -1.7965 -1.7040 -1.7040 -1.6277 -1.6277 -1.5803 -1.5803 -1.5448 -1.5448 -1.4595 -1.4595 4.7004 4.7004 4.7193 4.7193 4.8350 4.8350 4.9335 4.9335 4.9554 4.9554 4.9943 4.9943 5.0685 5.0685 5.1047 5.1047 5.1247 5.1247 5.2056 5.2056 5.2158 5.2158 5.3099 5.3099 8.2529 8.2529 8.6538 8.6538 8.7617 8.7617 8.8305 8.8305 8.9211 8.9211 8.9658 8.9658 8.9912 8.9912 9.0877 9.0877 9.1823 9.1823 9.5806 9.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1728 ( 39076 PWs) bands (ev): -15.0187 -15.0187 -14.9974 -14.9974 -14.9606 -14.9606 -14.9512 -14.9512 -14.5335 -14.5335 -14.5211 -14.5211 -14.4588 -14.4588 -14.4573 -14.4573 -4.8585 -4.8585 -4.8084 -4.8084 -4.7139 -4.7139 -4.5969 -4.5969 -3.9155 -3.9155 -3.8549 -3.8549 -3.8141 -3.8141 -3.6800 -3.6800 -3.4880 -3.4880 -3.3811 -3.3811 -3.1528 -3.1528 -3.0735 -3.0735 -2.7191 -2.7191 -2.5850 -2.5850 -2.4691 -2.4691 -2.3336 -2.3336 -2.2897 -2.2897 -2.2616 -2.2616 -2.2339 -2.2339 -2.2118 -2.2118 -2.0091 -2.0091 -1.8209 -1.8209 -1.7846 -1.7846 -1.7335 -1.7335 -1.5811 -1.5811 -1.5650 -1.5650 -1.5412 -1.5412 -1.4780 -1.4780 4.6955 4.6955 4.7126 4.7126 4.8453 4.8453 4.9341 4.9341 5.0183 5.0183 5.0299 5.0299 5.0706 5.0706 5.0782 5.0782 5.1350 5.1350 5.1511 5.1511 5.1844 5.1844 5.2302 5.2302 8.4452 8.4452 8.5455 8.5455 8.7193 8.7193 8.8241 8.8241 8.9076 8.9077 8.9630 8.9630 9.0911 9.0911 9.1591 9.1591 9.2819 9.2819 9.3036 9.3036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2093-0.0000 ( 39055 PWs) bands (ev): -15.0133 -15.0133 -14.9840 -14.9840 -14.9734 -14.9734 -14.9562 -14.9562 -14.5399 -14.5399 -14.5278 -14.5278 -14.4531 -14.4531 -14.4512 -14.4512 -4.8756 -4.8756 -4.8231 -4.8231 -4.7150 -4.7150 -4.6039 -4.6039 -3.8756 -3.8756 -3.8406 -3.8406 -3.8093 -3.8093 -3.7516 -3.7516 -3.4537 -3.4537 -3.2777 -3.2777 -3.1633 -3.1633 -3.0611 -3.0611 -2.6488 -2.6488 -2.5399 -2.5399 -2.4964 -2.4964 -2.3857 -2.3857 -2.3438 -2.3438 -2.2839 -2.2839 -2.2563 -2.2563 -2.2333 -2.2333 -1.9864 -1.9864 -1.8472 -1.8472 -1.7482 -1.7482 -1.7226 -1.7226 -1.6306 -1.6306 -1.5906 -1.5906 -1.5239 -1.5239 -1.4852 -1.4852 4.5830 4.5830 4.6650 4.6650 4.7870 4.7870 4.8837 4.8837 4.9286 4.9286 4.9996 4.9996 5.0869 5.0869 5.1206 5.1206 5.1657 5.1657 5.1919 5.1919 5.2554 5.2554 5.2873 5.2873 8.5132 8.5132 8.7484 8.7484 8.7759 8.7759 8.9074 8.9074 8.9207 8.9207 9.0728 9.0728 9.2032 9.2032 9.2641 9.2641 9.3081 9.3081 9.5075 9.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2093 0.1728 ( 39076 PWs) bands (ev): -15.0060 -15.0060 -14.9912 -14.9912 -14.9696 -14.9696 -14.9607 -14.9607 -14.5364 -14.5364 -14.5304 -14.5304 -14.4528 -14.4528 -14.4518 -14.4518 -4.8376 -4.8376 -4.7798 -4.7798 -4.7392 -4.7392 -4.6522 -4.6522 -3.8892 -3.8892 -3.8649 -3.8649 -3.8173 -3.8173 -3.7581 -3.7581 -3.4001 -3.4001 -3.3044 -3.3044 -3.1519 -3.1519 -3.0843 -3.0843 -2.6647 -2.6647 -2.5839 -2.5839 -2.4297 -2.4297 -2.3711 -2.3711 -2.3381 -2.3381 -2.3068 -2.3068 -2.2440 -2.2440 -2.2147 -2.2147 -1.9556 -1.9556 -1.8500 -1.8500 -1.7845 -1.7845 -1.7561 -1.7561 -1.6060 -1.6060 -1.5791 -1.5791 -1.5158 -1.5158 -1.4843 -1.4843 4.6480 4.6480 4.7418 4.7418 4.7952 4.7952 4.8808 4.8808 4.9310 4.9310 4.9752 4.9752 5.0518 5.0518 5.1089 5.1089 5.1364 5.1364 5.1567 5.1567 5.2141 5.2141 5.2288 5.2288 8.6115 8.6115 8.6881 8.6881 8.7888 8.7888 8.8577 8.8577 8.9716 8.9716 9.0436 9.0436 9.0844 9.0844 9.2598 9.2598 9.4270 9.4270 9.6067 9.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 39008 PWs) bands (ev): -14.9899 -14.9899 -14.9899 -14.9899 -14.9563 -14.9563 -14.9563 -14.9563 -14.4981 -14.4981 -14.4981 -14.4981 -14.4965 -14.4965 -14.4965 -14.4965 -4.8121 -4.8121 -4.8121 -4.8121 -4.7608 -4.7608 -4.7608 -4.7608 -3.8979 -3.8979 -3.8979 -3.8979 -3.7621 -3.7621 -3.7621 -3.7621 -3.4698 -3.4698 -3.4698 -3.4698 -3.1509 -3.1509 -3.1509 -3.1509 -2.6312 -2.6312 -2.6312 -2.6312 -2.5004 -2.5004 -2.5004 -2.5004 -2.2717 -2.2717 -2.2717 -2.2717 -2.1362 -2.1362 -2.1362 -2.1362 -1.8594 -1.8594 -1.8594 -1.8594 -1.7506 -1.7506 -1.7506 -1.7506 -1.6018 -1.6018 -1.6018 -1.6018 -1.5228 -1.5228 -1.5228 -1.5228 4.7669 4.7669 4.7669 4.7669 4.8914 4.8914 4.8914 4.8914 4.9467 4.9467 4.9467 4.9467 5.0841 5.0841 5.0841 5.0841 5.2943 5.2943 5.2943 5.2943 5.4014 5.4014 5.4014 5.4014 8.5705 8.5705 8.5705 8.5705 8.8071 8.8071 8.8071 8.8071 9.1386 9.1386 9.1386 9.1386 9.2039 9.2039 9.2039 9.2039 9.7940 9.7940 9.7940 9.7940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1728 ( 39018 PWs) bands (ev): -14.9898 -14.9898 -14.9898 -14.9898 -14.9563 -14.9563 -14.9563 -14.9563 -14.5007 -14.5007 -14.5007 -14.5007 -14.4939 -14.4939 -14.4939 -14.4939 -4.8272 -4.8272 -4.8141 -4.8141 -4.7491 -4.7491 -4.7275 -4.7275 -3.9120 -3.9120 -3.9061 -3.9061 -3.8121 -3.8121 -3.7594 -3.7594 -3.4310 -3.4310 -3.3764 -3.3764 -3.2156 -3.2156 -3.2039 -3.2039 -2.7223 -2.7223 -2.6832 -2.6832 -2.4623 -2.4623 -2.4088 -2.4088 -2.2746 -2.2746 -2.2115 -2.2115 -2.1571 -2.1571 -2.1290 -2.1290 -1.8764 -1.8764 -1.8584 -1.8584 -1.8045 -1.8045 -1.7575 -1.7575 -1.6098 -1.6098 -1.5911 -1.5911 -1.4853 -1.4853 -1.4713 -1.4713 4.7552 4.7552 4.7657 4.7657 4.8659 4.8659 4.8852 4.8852 5.0279 5.0279 5.0537 5.0537 5.0658 5.0658 5.0875 5.0875 5.2391 5.2391 5.2571 5.2571 5.3150 5.3150 5.3343 5.3343 8.6451 8.6451 8.6470 8.6470 8.7500 8.7500 8.7579 8.7579 9.2806 9.2806 9.2828 9.2828 9.3937 9.3937 9.4145 9.4145 9.6296 9.6296 9.6646 9.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2093 0.0000 ( 39000 PWs) bands (ev): -14.9815 -14.9815 -14.9815 -14.9815 -14.9647 -14.9647 -14.9647 -14.9647 -14.4977 -14.4977 -14.4977 -14.4977 -14.4969 -14.4969 -14.4969 -14.4969 -4.8235 -4.8235 -4.8235 -4.8235 -4.7895 -4.7895 -4.7895 -4.7895 -3.8613 -3.8613 -3.8613 -3.8613 -3.7575 -3.7575 -3.7575 -3.7575 -3.4196 -3.4196 -3.4196 -3.4196 -3.1494 -3.1494 -3.1494 -3.1494 -2.5630 -2.5630 -2.5630 -2.5630 -2.4631 -2.4631 -2.4631 -2.4631 -2.3075 -2.3075 -2.3075 -2.3075 -2.2166 -2.2166 -2.2166 -2.2166 -1.9159 -1.9159 -1.9159 -1.9159 -1.8058 -1.8058 -1.8058 -1.8058 -1.5669 -1.5669 -1.5669 -1.5669 -1.5062 -1.5062 -1.5062 -1.5062 4.7412 4.7412 4.7412 4.7412 4.8277 4.8277 4.8277 4.8277 4.9941 4.9941 4.9941 4.9941 5.0591 5.0591 5.0591 5.0591 5.3210 5.3210 5.3210 5.3210 5.3740 5.3740 5.3740 5.3740 8.8256 8.8256 8.8256 8.8256 9.0507 9.0507 9.0507 9.0507 9.1784 9.1784 9.1784 9.1784 9.2479 9.2479 9.2479 9.2479 9.7473 9.7473 9.7473 9.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2093 0.1728 ( 39030 PWs) bands (ev): -14.9815 -14.9815 -14.9815 -14.9815 -14.9647 -14.9647 -14.9647 -14.9647 -14.4991 -14.4991 -14.4991 -14.4991 -14.4956 -14.4956 -14.4956 -14.4956 -4.8224 -4.8224 -4.8183 -4.8183 -4.7839 -4.7839 -4.7757 -4.7757 -3.8662 -3.8662 -3.8631 -3.8631 -3.8039 -3.8039 -3.7659 -3.7659 -3.3853 -3.3853 -3.3352 -3.3352 -3.2162 -3.2162 -3.2024 -3.2024 -2.6270 -2.6270 -2.6092 -2.6092 -2.4453 -2.4453 -2.4248 -2.4248 -2.3303 -2.3303 -2.2579 -2.2579 -2.1975 -2.1975 -2.1944 -2.1944 -1.9238 -1.9238 -1.8745 -1.8745 -1.8028 -1.8028 -1.7910 -1.7910 -1.6001 -1.6001 -1.5682 -1.5682 -1.4963 -1.4963 -1.4949 -1.4949 4.7632 4.7632 4.7693 4.7693 4.8441 4.8441 4.8512 4.8512 5.0284 5.0284 5.0448 5.0448 5.0698 5.0698 5.0716 5.0716 5.2420 5.2420 5.2490 5.2490 5.2925 5.2925 5.2947 5.2947 8.8838 8.8838 8.8899 8.8899 9.0068 9.0068 9.0207 9.0207 9.2342 9.2342 9.2349 9.2349 9.3258 9.3258 9.3284 9.3284 9.6920 9.6920 9.6998 9.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7086 ev ! total energy = -400.07800227 Ry Harris-Foulkes estimate = -400.07800227 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.23612642 Ry hartree contribution = 50.85656217 Ry xc contribution = -71.20416837 Ry ewald contribution = -347.49426965 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2S.save init_run : 5.00s CPU 5.28s WALL ( 1 calls) electrons : 216.51s CPU 225.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.91s CPU 4.08s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 191.12s CPU 198.74s WALL ( 10 calls) sum_band : 17.34s CPU 17.93s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 8.51s CPU 8.98s WALL ( 11 calls) mix_rho : 0.09s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.93s WALL ( 252 calls) cegterg : 171.31s CPU 173.33s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.64s WALL ( 120 calls) addusdens : 0.48s CPU 0.91s WALL ( 10 calls) Called by *egterg: h_psi : 96.11s CPU 96.96s WALL ( 682 calls) s_psi : 8.70s CPU 8.70s WALL ( 682 calls) g_psi : 0.18s CPU 0.18s WALL ( 550 calls) cdiaghg : 21.09s CPU 21.17s WALL ( 670 calls) cegterg:over : 37.76s CPU 37.77s WALL ( 550 calls) cegterg:upda : 6.32s CPU 6.32s WALL ( 550 calls) cegterg:last : 1.88s CPU 1.87s WALL ( 120 calls) cdiaghg:chol : 0.94s CPU 0.96s WALL ( 670 calls) cdiaghg:inve : 0.70s CPU 0.69s WALL ( 670 calls) cdiaghg:para : 1.54s CPU 1.50s WALL ( 1340 calls) Called by h_psi: h_psi:vloc : 70.14s CPU 70.86s WALL ( 682 calls) h_psi:vnl : 25.56s CPU 25.66s WALL ( 682 calls) add_vuspsi : 14.04s CPU 14.12s WALL ( 682 calls) General routines calbec : 15.22s CPU 15.27s WALL ( 802 calls) fft : 0.19s CPU 0.19s WALL ( 205 calls) fftw : 78.29s CPU 78.93s WALL ( 192128 calls) Parallel routines fft_scatter : 41.27s CPU 41.43s WALL ( 192333 calls) PWSCF : 3m52.35s CPU 4m 3.64s WALL This run was terminated on: 14:47:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=