Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45: 7 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 49 49 13 2889 2889 409 Max 50 50 14 2898 2898 418 Sum 3571 3571 973 208237 208237 29685 bravais-lattice index = 14 lattice parameter (alat) = 11.3950 a.u. unit-cell volume = 2153.4949 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 11.395048 celldm(2)= 1.081095 celldm(3)= 1.346269 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 1.081095 0.000000 ) a(3) = ( 0.000000 0.000000 1.346269 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.924988 -0.000000 ) b(3) = ( 0.000000 0.000000 0.742794 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( 0.0000000 ) ( 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 ) ( -0.6731343 ) 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 ) ( 0.5405473 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6731343 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5405473 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6731343 ) 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 ) ( 0.5405473 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6731343 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5405473 ) ( 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2475979), wk = 0.0416667 k( 3) = ( 0.0000000 0.2312471 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2312471 0.2475979), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4624942 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4624942 0.2475979), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2475979), wk = 0.0833333 k( 9) = ( 0.2500000 0.2312471 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2312471 0.2475979), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4624942 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4624942 0.2475979), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2475979), wk = 0.0416667 k( 15) = ( -0.5000000 0.2312471 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2312471 0.2475979), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4624942 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4624942 0.2475979), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 208237 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 732, 106) NL pseudopotentials 2.28 Mb ( 366, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2894) G-vector shells 0.01 Mb ( 1472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.74 Mb ( 732, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.32 Mb ( 408, 2, 106) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 87.82771, renormalised to 88.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 113.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 total cpu time spent up to now is 34.5 secs total energy = -471.73472615 Ry Harris-Foulkes estimate = -472.92058166 Ry estimated scf accuracy < 1.93586437 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 4.0 total cpu time spent up to now is 50.7 secs total energy = -472.23864194 Ry Harris-Foulkes estimate = -472.28897906 Ry estimated scf accuracy < 0.09033264 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.03E-04, avg # of iterations = 9.9 total cpu time spent up to now is 76.9 secs total energy = -472.27391310 Ry Harris-Foulkes estimate = -472.27361515 Ry estimated scf accuracy < 0.00336841 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.83E-06, avg # of iterations = 13.4 total cpu time spent up to now is 106.1 secs total energy = -472.27505044 Ry Harris-Foulkes estimate = -472.27524852 Ry estimated scf accuracy < 0.00048951 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.56E-07, avg # of iterations = 8.2 total cpu time spent up to now is 125.2 secs total energy = -472.27514559 Ry Harris-Foulkes estimate = -472.27513907 Ry estimated scf accuracy < 0.00002125 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 6.1 total cpu time spent up to now is 148.8 secs total energy = -472.27516768 Ry Harris-Foulkes estimate = -472.27516847 Ry estimated scf accuracy < 0.00000253 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 4.0 total cpu time spent up to now is 166.8 secs total energy = -472.27516838 Ry Harris-Foulkes estimate = -472.27516841 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 4.3 total cpu time spent up to now is 186.8 secs total energy = -472.27516846 Ry Harris-Foulkes estimate = -472.27516847 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 3.7 total cpu time spent up to now is 204.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25985 PWs) bands (ev): -33.8016 -33.8016 -33.7992 -33.7992 -33.7973 -33.7973 -33.7951 -33.7951 -15.1330 -15.1330 -15.1279 -15.1279 -15.1128 -15.1128 -15.0889 -15.0889 -14.7945 -14.7945 -14.7799 -14.7799 -14.7567 -14.7567 -14.7408 -14.7408 -14.7262 -14.7262 -14.7091 -14.7091 -14.6831 -14.6831 -14.6742 -14.6742 -13.5316 -13.5316 -13.4074 -13.4074 -13.3720 -13.3720 -13.3057 -13.3057 -2.7556 -2.7556 -2.7079 -2.7079 -2.6503 -2.6503 -2.1470 -2.1470 -1.6241 -1.6241 -1.5298 -1.5298 -1.4054 -1.4054 -1.3704 -1.3704 -0.7948 -0.7948 -0.7340 -0.7340 -0.7207 -0.7207 -0.6325 -0.6325 2.2229 2.2229 3.0801 3.0801 4.0951 4.0951 4.1126 4.1126 4.1349 4.1349 4.1977 4.1977 4.3579 4.3579 4.3620 4.3620 4.4137 4.4137 4.9600 4.9600 5.6348 5.6348 5.8724 5.8724 7.9348 7.9348 9.1953 9.1953 9.2237 9.2237 9.2964 9.2964 9.5155 9.5156 9.7058 9.7058 10.0807 10.0809 10.2273 10.2276 10.2988 10.4169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2476 ( 26014 PWs) bands (ev): -33.8005 -33.8005 -33.7984 -33.7984 -33.7982 -33.7982 -33.7961 -33.7961 -15.1262 -15.1262 -15.1206 -15.1206 -15.1132 -15.1132 -15.0970 -15.0970 -14.7836 -14.7836 -14.7709 -14.7709 -14.7616 -14.7616 -14.7446 -14.7446 -14.7235 -14.7235 -14.7068 -14.7068 -14.6959 -14.6959 -14.6871 -14.6871 -13.4908 -13.4908 -13.4111 -13.4111 -13.3822 -13.3822 -13.3314 -13.3314 -2.6963 -2.6963 -2.6593 -2.6593 -2.5649 -2.5649 -2.2580 -2.2580 -1.6175 -1.6175 -1.5294 -1.5294 -1.3182 -1.3182 -1.2522 -1.2522 -0.9762 -0.9762 -0.9352 -0.9352 -0.7257 -0.7257 -0.7163 -0.7163 2.6909 2.6909 3.3086 3.3086 3.5574 3.5574 3.8113 3.8113 4.0594 4.0594 4.2383 4.2383 4.3960 4.3960 4.6858 4.6858 4.8119 4.8119 4.8600 4.8600 5.3074 5.3074 5.4830 5.4830 8.3483 8.3483 8.9848 8.9848 9.5112 9.5112 9.5542 9.5542 9.5808 9.5808 9.6157 9.6157 10.1565 10.1566 10.2169 10.2177 10.2243 10.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2312-0.0000 ( 25995 PWs) bands (ev): -33.8012 -33.8012 -33.7996 -33.7996 -33.7970 -33.7970 -33.7954 -33.7954 -15.1315 -15.1315 -15.1276 -15.1276 -15.1107 -15.1107 -15.0935 -15.0935 -14.7924 -14.7924 -14.7817 -14.7817 -14.7534 -14.7534 -14.7412 -14.7412 -14.7274 -14.7274 -14.7146 -14.7146 -14.6833 -14.6833 -14.6769 -14.6769 -13.5001 -13.5001 -13.4094 -13.4094 -13.3713 -13.3713 -13.3278 -13.3278 -2.7117 -2.7117 -2.6742 -2.6742 -2.6096 -2.6096 -2.2489 -2.2489 -1.5911 -1.5911 -1.5016 -1.5016 -1.3798 -1.3798 -1.3344 -1.3344 -0.9786 -0.9786 -0.8255 -0.8255 -0.7659 -0.7659 -0.6984 -0.6984 2.6642 2.6642 3.2957 3.2957 4.0268 4.0268 4.0839 4.0839 4.2036 4.2036 4.2358 4.2358 4.3497 4.3497 4.3978 4.3978 4.6016 4.6016 4.9540 4.9540 5.3322 5.3322 5.5366 5.5366 8.1785 8.1785 9.3100 9.3100 9.4231 9.4231 9.4639 9.4639 9.4935 9.4935 9.5930 9.5930 9.6225 9.6226 9.8927 9.8927 10.1899 10.1901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2312 0.2476 ( 26049 PWs) bands (ev): -33.8002 -33.8002 -33.7985 -33.7985 -33.7981 -33.7981 -33.7964 -33.7964 -15.1246 -15.1246 -15.1193 -15.1193 -15.1133 -15.1133 -15.1005 -15.1005 -14.7816 -14.7816 -14.7711 -14.7711 -14.7606 -14.7606 -14.7474 -14.7474 -14.7222 -14.7222 -14.7093 -14.7093 -14.6974 -14.6974 -14.6900 -14.6900 -13.4674 -13.4674 -13.4031 -13.4031 -13.3892 -13.3892 -13.3484 -13.3484 -2.6568 -2.6568 -2.6162 -2.6162 -2.5583 -2.5583 -2.3266 -2.3266 -1.5704 -1.5704 -1.4508 -1.4508 -1.3403 -1.3403 -1.2595 -1.2595 -1.0406 -1.0406 -0.9667 -0.9667 -0.8793 -0.8793 -0.7976 -0.7976 3.0502 3.0502 3.5056 3.5056 3.8047 3.8047 3.9431 3.9431 4.0979 4.0979 4.3405 4.3405 4.3913 4.3913 4.5322 4.5322 4.7001 4.7001 4.8604 4.8604 5.0819 5.0819 5.2452 5.2452 8.4547 8.4547 9.0094 9.0094 9.2975 9.2975 9.4361 9.4361 9.5522 9.5522 9.7644 9.7644 9.9117 9.9117 9.9584 9.9584 10.0227 10.0228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4625 0.0000 ( 26068 PWs) bands (ev): -33.8004 -33.8004 -33.8004 -33.8004 -33.7962 -33.7962 -33.7962 -33.7962 -15.1288 -15.1288 -15.1288 -15.1288 -15.1032 -15.1032 -15.1032 -15.1032 -14.7869 -14.7869 -14.7869 -14.7869 -14.7459 -14.7459 -14.7459 -14.7459 -14.7244 -14.7244 -14.7244 -14.7244 -14.6813 -14.6813 -14.6813 -14.6813 -13.4373 -13.4373 -13.4373 -13.4373 -13.3630 -13.3630 -13.3630 -13.3630 -2.6545 -2.6545 -2.6545 -2.6545 -2.4579 -2.4579 -2.4579 -2.4579 -1.5209 -1.5209 -1.5209 -1.5209 -1.2825 -1.2825 -1.2825 -1.2825 -1.0929 -1.0929 -1.0929 -1.0929 -0.7627 -0.7627 -0.7627 -0.7627 3.4290 3.4290 3.4290 3.4290 3.9965 3.9965 3.9965 3.9965 4.0215 4.0215 4.0215 4.0215 4.6741 4.6741 4.6741 4.6741 4.8382 4.8382 4.8382 4.8382 5.0190 5.0190 5.0190 5.0190 8.6817 8.6817 8.6817 8.6817 9.4158 9.4159 9.4159 9.4159 9.6551 9.6551 9.6552 9.6553 9.9021 9.9022 9.9023 9.9025 10.0034 10.0034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4625 0.2476 ( 26014 PWs) bands (ev): -33.7993 -33.7993 -33.7993 -33.7993 -33.7972 -33.7972 -33.7972 -33.7972 -15.1216 -15.1216 -15.1202 -15.1202 -15.1088 -15.1088 -15.1076 -15.1076 -14.7779 -14.7779 -14.7736 -14.7736 -14.7567 -14.7567 -14.7526 -14.7526 -14.7183 -14.7183 -14.7152 -14.7152 -14.6962 -14.6962 -14.6945 -14.6945 -13.4190 -13.4190 -13.4185 -13.4185 -13.3819 -13.3819 -13.3814 -13.3814 -2.5983 -2.5983 -2.5725 -2.5725 -2.4940 -2.4940 -2.4727 -2.4727 -1.4936 -1.4936 -1.3749 -1.3749 -1.2858 -1.2858 -1.2827 -1.2827 -1.1249 -1.1249 -1.1226 -1.1226 -0.9494 -0.9494 -0.8915 -0.8915 3.6446 3.6446 3.6645 3.6645 4.0736 4.0736 4.0985 4.0985 4.2194 4.2194 4.2415 4.2415 4.4585 4.4585 4.4929 4.4929 4.6458 4.6458 4.6858 4.6858 4.8094 4.8094 4.8573 4.8573 8.7912 8.7912 8.7948 8.7948 9.2015 9.2015 9.2076 9.2076 9.4975 9.4975 9.5172 9.5172 9.7830 9.7831 9.7884 9.7885 9.9684 9.9689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26038 PWs) bands (ev): -33.8012 -33.8012 -33.7996 -33.7996 -33.7970 -33.7970 -33.7954 -33.7954 -15.1312 -15.1312 -15.1270 -15.1270 -15.1119 -15.1119 -15.0950 -15.0950 -14.7925 -14.7925 -14.7816 -14.7816 -14.7552 -14.7552 -14.7428 -14.7428 -14.7269 -14.7269 -14.7146 -14.7146 -14.6833 -14.6833 -14.6766 -14.6766 -13.5008 -13.5008 -13.4135 -13.4135 -13.3671 -13.3671 -13.3203 -13.3203 -2.7160 -2.7160 -2.6842 -2.6842 -2.6102 -2.6102 -2.2649 -2.2649 -1.6049 -1.6049 -1.4957 -1.4957 -1.4013 -1.4013 -1.3575 -1.3575 -0.9915 -0.9915 -0.8330 -0.8330 -0.7754 -0.7754 -0.6889 -0.6889 2.7531 2.7531 3.3794 3.3794 4.0336 4.0336 4.0666 4.0666 4.1019 4.1019 4.3216 4.3216 4.4573 4.4573 4.5433 4.5433 4.6789 4.6789 4.9323 4.9323 5.2613 5.2613 5.5256 5.5256 8.3752 8.3752 9.1156 9.1156 9.2022 9.2022 9.2444 9.2444 9.3089 9.3089 9.7430 9.7430 9.8936 9.8937 9.9859 9.9859 10.2507 10.2511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2476 ( 26048 PWs) bands (ev): -33.8002 -33.8002 -33.7985 -33.7985 -33.7981 -33.7981 -33.7964 -33.7964 -15.1254 -15.1254 -15.1195 -15.1195 -15.1134 -15.1134 -15.1012 -15.1012 -14.7830 -14.7830 -14.7725 -14.7725 -14.7613 -14.7613 -14.7478 -14.7478 -14.7212 -14.7212 -14.7098 -14.7098 -14.6965 -14.6965 -14.6896 -14.6896 -13.4682 -13.4682 -13.4086 -13.4086 -13.3820 -13.3820 -13.3426 -13.3426 -2.6727 -2.6727 -2.6128 -2.6128 -2.5566 -2.5566 -2.3351 -2.3351 -1.5839 -1.5839 -1.4627 -1.4627 -1.3555 -1.3555 -1.2705 -1.2705 -1.0571 -1.0571 -0.9742 -0.9742 -0.8959 -0.8959 -0.7915 -0.7915 3.1216 3.1216 3.5991 3.5991 3.8488 3.8488 4.0578 4.0578 4.0990 4.0990 4.1424 4.1424 4.4971 4.4971 4.5629 4.5629 4.6486 4.6486 5.0061 5.0061 5.1047 5.1047 5.3182 5.3182 8.5558 8.5558 8.9998 8.9998 9.1196 9.1196 9.2034 9.2034 9.6098 9.6098 9.6322 9.6322 9.9443 9.9443 10.0582 10.0583 10.2286 10.2287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2312-0.0000 ( 26025 PWs) bands (ev): -33.8010 -33.8010 -33.7998 -33.7998 -33.7968 -33.7968 -33.7956 -33.7956 -15.1308 -15.1308 -15.1276 -15.1276 -15.1106 -15.1106 -15.0987 -15.0987 -14.7920 -14.7920 -14.7843 -14.7843 -14.7532 -14.7532 -14.7439 -14.7439 -14.7265 -14.7265 -14.7173 -14.7173 -14.6822 -14.6822 -14.6774 -14.6774 -13.4747 -13.4747 -13.4095 -13.4095 -13.3706 -13.3706 -13.3392 -13.3392 -2.6898 -2.6898 -2.6687 -2.6687 -2.6262 -2.6262 -2.3812 -2.3812 -1.5795 -1.5795 -1.5333 -1.5333 -1.4142 -1.4142 -1.2146 -1.2146 -1.0998 -1.0998 -0.8524 -0.8524 -0.7538 -0.7538 -0.6513 -0.6513 3.0074 3.0074 3.5680 3.5680 3.8121 3.8121 3.8412 3.8412 4.0006 4.0006 4.3032 4.3032 4.5458 4.5458 4.7189 4.7189 4.9636 4.9636 5.0592 5.0592 5.1105 5.1105 5.3912 5.3912 8.4161 8.4161 8.8348 8.8348 9.1500 9.1500 9.3816 9.3816 9.4327 9.4327 9.5585 9.5585 9.7105 9.7105 9.9495 9.9496 10.1622 10.1624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2312 0.2476 ( 26018 PWs) bands (ev): -33.7999 -33.7999 -33.7988 -33.7988 -33.7978 -33.7978 -33.7967 -33.7967 -15.1245 -15.1245 -15.1202 -15.1202 -15.1129 -15.1129 -15.1042 -15.1042 -14.7827 -14.7827 -14.7755 -14.7755 -14.7595 -14.7595 -14.7496 -14.7496 -14.7201 -14.7201 -14.7119 -14.7119 -14.6952 -14.6952 -14.6903 -14.6903 -13.4491 -13.4491 -13.4025 -13.4025 -13.3861 -13.3861 -13.3563 -13.3563 -2.6624 -2.6624 -2.6175 -2.6175 -2.5672 -2.5672 -2.4172 -2.4172 -1.5537 -1.5537 -1.4719 -1.4719 -1.3776 -1.3776 -1.2316 -1.2316 -1.1394 -1.1394 -0.9466 -0.9466 -0.8448 -0.8448 -0.7641 -0.7641 3.3093 3.3093 3.7658 3.7658 3.8439 3.8439 3.9749 3.9749 4.0723 4.0723 4.2475 4.2475 4.3762 4.3762 4.6031 4.6031 4.7602 4.7602 4.9387 4.9387 5.0918 5.0918 5.2392 5.2392 8.5322 8.5322 8.8322 8.8322 9.1834 9.1834 9.3614 9.3614 9.4086 9.4086 9.6320 9.6320 9.8007 9.8007 9.9337 9.9337 10.0094 10.0094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4625 0.0000 ( 25980 PWs) bands (ev): -33.8004 -33.8004 -33.8004 -33.8004 -33.7962 -33.7962 -33.7962 -33.7962 -15.1294 -15.1294 -15.1294 -15.1294 -15.1058 -15.1058 -15.1058 -15.1058 -14.7892 -14.7892 -14.7892 -14.7892 -14.7484 -14.7484 -14.7484 -14.7484 -14.7226 -14.7226 -14.7226 -14.7226 -14.6796 -14.6796 -14.6796 -14.6796 -13.4233 -13.4233 -13.4233 -13.4233 -13.3699 -13.3699 -13.3699 -13.3699 -2.6542 -2.6542 -2.6542 -2.6542 -2.5699 -2.5699 -2.5699 -2.5699 -1.5653 -1.5653 -1.5653 -1.5653 -1.3115 -1.3115 -1.3115 -1.3115 -0.9483 -0.9483 -0.9483 -0.9483 -0.7056 -0.7056 -0.7056 -0.7056 3.5643 3.5643 3.5643 3.5643 3.6680 3.6680 3.6680 3.6680 4.0747 4.0747 4.0747 4.0747 4.6462 4.6462 4.6462 4.6462 5.0994 5.0994 5.0994 5.0994 5.2585 5.2585 5.2585 5.2585 8.5004 8.5004 8.5004 8.5004 9.2195 9.2195 9.2195 9.2195 9.3749 9.3749 9.3750 9.3750 9.9782 9.9782 9.9782 9.9783 10.2651 10.2651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4625 0.2476 ( 25998 PWs) bands (ev): -33.7993 -33.7993 -33.7993 -33.7993 -33.7972 -33.7972 -33.7972 -33.7972 -15.1227 -15.1227 -15.1218 -15.1218 -15.1103 -15.1103 -15.1093 -15.1093 -14.7813 -14.7813 -14.7791 -14.7791 -14.7569 -14.7569 -14.7527 -14.7527 -14.7180 -14.7180 -14.7145 -14.7145 -14.6928 -14.6928 -14.6923 -14.6923 -13.4102 -13.4102 -13.4099 -13.4099 -13.3835 -13.3835 -13.3831 -13.3831 -2.6255 -2.6255 -2.6073 -2.6073 -2.5654 -2.5654 -2.5526 -2.5526 -1.5310 -1.5310 -1.4781 -1.4781 -1.3566 -1.3566 -1.3369 -1.3369 -0.9659 -0.9659 -0.9597 -0.9597 -0.8363 -0.8363 -0.8095 -0.8095 3.6996 3.6996 3.7191 3.7191 3.9134 3.9134 3.9327 3.9327 4.1902 4.1902 4.1952 4.1952 4.3776 4.3776 4.4264 4.4264 4.8851 4.8851 4.9060 4.9060 5.0662 5.0662 5.1237 5.1237 8.6887 8.6887 8.6926 8.6926 9.1546 9.1546 9.1623 9.1623 9.4431 9.4431 9.4469 9.4469 9.7991 9.7991 9.7993 9.7993 10.0570 10.0582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26012 PWs) bands (ev): -33.8004 -33.8004 -33.8004 -33.8004 -33.7962 -33.7962 -33.7962 -33.7962 -15.1278 -15.1278 -15.1278 -15.1278 -15.1061 -15.1061 -15.1061 -15.1061 -14.7871 -14.7871 -14.7871 -14.7871 -14.7500 -14.7500 -14.7500 -14.7500 -14.7227 -14.7227 -14.7227 -14.7227 -14.6812 -14.6812 -14.6812 -14.6812 -13.4452 -13.4452 -13.4452 -13.4452 -13.3483 -13.3483 -13.3483 -13.3483 -2.6644 -2.6644 -2.6644 -2.6644 -2.4799 -2.4799 -2.4799 -2.4799 -1.5186 -1.5186 -1.5186 -1.5186 -1.3646 -1.3646 -1.3646 -1.3646 -1.0785 -1.0785 -1.0785 -1.0785 -0.7606 -0.7606 -0.7606 -0.7606 3.6145 3.6145 3.6145 3.6145 3.9241 3.9241 3.9241 3.9241 4.2115 4.2115 4.2115 4.2115 4.7352 4.7352 4.7352 4.7352 4.8512 4.8512 4.8512 4.8512 5.0634 5.0634 5.0634 5.0634 8.6672 8.6672 8.6672 8.6672 9.2030 9.2030 9.2030 9.2030 9.4671 9.4671 9.4671 9.4672 9.9803 9.9803 9.9810 9.9811 10.0662 10.0663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2476 ( 26042 PWs) bands (ev): -33.7993 -33.7993 -33.7993 -33.7993 -33.7972 -33.7972 -33.7972 -33.7972 -15.1221 -15.1221 -15.1219 -15.1219 -15.1092 -15.1092 -15.1090 -15.1090 -14.7795 -14.7795 -14.7782 -14.7782 -14.7569 -14.7569 -14.7542 -14.7542 -14.7168 -14.7168 -14.7148 -14.7148 -14.6948 -14.6948 -14.6942 -14.6942 -13.4270 -13.4270 -13.4267 -13.4267 -13.3671 -13.3671 -13.3668 -13.3668 -2.6152 -2.6152 -2.5842 -2.5842 -2.5055 -2.5055 -2.4738 -2.4738 -1.4894 -1.4894 -1.3996 -1.3996 -1.3694 -1.3694 -1.3165 -1.3165 -1.1703 -1.1703 -1.0872 -1.0872 -0.9466 -0.9466 -0.9047 -0.9047 3.8409 3.8409 3.8511 3.8511 4.0609 4.0609 4.0661 4.0661 4.2588 4.2588 4.3488 4.3488 4.4713 4.4713 4.5090 4.5090 4.5695 4.5695 4.6405 4.6405 5.1239 5.1239 5.1243 5.1243 8.7760 8.7760 8.7799 8.7799 9.1256 9.1256 9.1401 9.1401 9.3582 9.3582 9.3629 9.3629 9.7007 9.7008 9.7066 9.7066 10.1130 10.1178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2312 0.0000 ( 26020 PWs) bands (ev): -33.8004 -33.8004 -33.8004 -33.8004 -33.7962 -33.7962 -33.7962 -33.7962 -15.1290 -15.1290 -15.1290 -15.1290 -15.1072 -15.1072 -15.1072 -15.1072 -14.7894 -14.7894 -14.7894 -14.7894 -14.7503 -14.7503 -14.7503 -14.7503 -14.7216 -14.7216 -14.7216 -14.7216 -14.6796 -14.6796 -14.6796 -14.6796 -13.4305 -13.4305 -13.4305 -13.4305 -13.3593 -13.3593 -13.3593 -13.3593 -2.6693 -2.6693 -2.6693 -2.6693 -2.5704 -2.5704 -2.5704 -2.5704 -1.5739 -1.5739 -1.5739 -1.5739 -1.3221 -1.3221 -1.3221 -1.3221 -0.9600 -0.9600 -0.9600 -0.9600 -0.7075 -0.7075 -0.7075 -0.7075 3.6273 3.6273 3.6273 3.6273 3.7090 3.7090 3.7090 3.7090 4.0736 4.0736 4.0736 4.0736 4.7495 4.7495 4.7495 4.7495 5.1252 5.1252 5.1252 5.1252 5.2591 5.2591 5.2591 5.2591 8.4221 8.4221 8.4221 8.4221 9.1614 9.1614 9.1614 9.1614 9.3204 9.3204 9.3204 9.3205 10.0241 10.0241 10.0241 10.0242 10.2018 10.2019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2312 0.2476 ( 26020 PWs) bands (ev): -33.7993 -33.7993 -33.7993 -33.7993 -33.7972 -33.7972 -33.7972 -33.7972 -15.1229 -15.1229 -15.1228 -15.1228 -15.1102 -15.1102 -15.1102 -15.1102 -14.7820 -14.7820 -14.7812 -14.7812 -14.7564 -14.7564 -14.7547 -14.7547 -14.7161 -14.7161 -14.7150 -14.7150 -14.6924 -14.6924 -14.6922 -14.6922 -13.4169 -13.4169 -13.4166 -13.4166 -13.3735 -13.3735 -13.3731 -13.3731 -2.6443 -2.6443 -2.6190 -2.6190 -2.5670 -2.5670 -2.5412 -2.5412 -1.5334 -1.5334 -1.5179 -1.5179 -1.3413 -1.3413 -1.3340 -1.3340 -1.0218 -1.0218 -0.9641 -0.9641 -0.8366 -0.8366 -0.8048 -0.8048 3.7343 3.7343 3.7366 3.7366 3.9643 3.9643 3.9839 3.9839 4.1703 4.1703 4.2031 4.2031 4.4974 4.4974 4.5499 4.5499 4.7885 4.7885 4.7985 4.7985 5.2668 5.2668 5.2772 5.2772 8.6015 8.6015 8.6110 8.6110 9.1562 9.1562 9.1574 9.1575 9.3219 9.3220 9.3325 9.3325 9.9276 9.9276 9.9408 9.9409 10.0119 10.0122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4625 0.0000 ( 26024 PWs) bands (ev): -33.8004 -33.8004 -33.8004 -33.8004 -33.7962 -33.7962 -33.7962 -33.7962 -15.1304 -15.1304 -15.1304 -15.1304 -15.1081 -15.1081 -15.1081 -15.1081 -14.7916 -14.7916 -14.7916 -14.7916 -14.7508 -14.7508 -14.7508 -14.7508 -14.7205 -14.7205 -14.7205 -14.7205 -14.6781 -14.6781 -14.6781 -14.6781 -13.4078 -13.4078 -13.4078 -13.4078 -13.3784 -13.3784 -13.3784 -13.3784 -2.6789 -2.6789 -2.6789 -2.6789 -2.6463 -2.6463 -2.6463 -2.6463 -1.5909 -1.5909 -1.5909 -1.5909 -1.3273 -1.3273 -1.3273 -1.3273 -0.8339 -0.8339 -0.8339 -0.8339 -0.6613 -0.6613 -0.6613 -0.6613 3.4402 3.4402 3.4402 3.4402 3.7655 3.7655 3.7655 3.7655 4.0027 4.0027 4.0027 4.0027 4.6934 4.6934 4.6934 4.6934 5.2878 5.2878 5.2878 5.2878 5.5170 5.5170 5.5170 5.5170 8.1942 8.1942 8.1942 8.1942 9.1178 9.1178 9.1179 9.1179 9.1847 9.1847 9.1847 9.1847 10.0495 10.0495 10.0495 10.0496 10.4566 10.4567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4625 0.2476 ( 25992 PWs) bands (ev): -33.7993 -33.7993 -33.7993 -33.7993 -33.7972 -33.7972 -33.7972 -33.7972 -15.1238 -15.1238 -15.1238 -15.1238 -15.1113 -15.1113 -15.1113 -15.1113 -14.7839 -14.7839 -14.7839 -14.7839 -14.7559 -14.7559 -14.7559 -14.7559 -14.7149 -14.7149 -14.7149 -14.7149 -14.6904 -14.6904 -14.6904 -14.6904 -13.4005 -13.4005 -13.4005 -13.4005 -13.3858 -13.3858 -13.3858 -13.3858 -2.6638 -2.6638 -2.6638 -2.6638 -2.6125 -2.6125 -2.6125 -2.6125 -1.5421 -1.5421 -1.5421 -1.5421 -1.3760 -1.3760 -1.3760 -1.3760 -0.8532 -0.8532 -0.8532 -0.8532 -0.7458 -0.7458 -0.7458 -0.7458 3.6152 3.6152 3.6152 3.6152 3.9139 3.9139 3.9139 3.9139 4.2338 4.2338 4.2338 4.2338 4.3763 4.3763 4.3763 4.3763 5.0988 5.0988 5.0988 5.0988 5.2914 5.2914 5.2914 5.2914 8.6252 8.6252 8.6252 8.6252 9.0659 9.0659 9.0659 9.0659 9.3146 9.3147 9.3147 9.3147 9.7989 9.7989 9.7991 9.7991 10.0605 10.0626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3296 ev ! total energy = -472.27516847 Ry Harris-Foulkes estimate = -472.27516847 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.77879450 Ry hartree contribution = 93.69467983 Ry xc contribution = -83.19008097 Ry ewald contribution = -346.00097283 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsCaH3.save init_run : 5.58s CPU 5.74s WALL ( 1 calls) electrons : 192.99s CPU 194.39s WALL ( 1 calls) Called by init_run: wfcinit : 4.78s CPU 4.85s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 172.93s CPU 174.07s WALL ( 9 calls) sum_band : 16.06s CPU 16.26s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 4.23s CPU 4.25s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.52s WALL ( 342 calls) cegterg : 163.00s CPU 164.02s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.93s CPU 0.93s WALL ( 162 calls) addusdens : 0.38s CPU 0.39s WALL ( 9 calls) Called by *egterg: h_psi : 100.51s CPU 101.53s WALL ( 1303 calls) s_psi : 6.31s CPU 6.34s WALL ( 1303 calls) g_psi : 0.21s CPU 0.18s WALL ( 1123 calls) cdiaghg : 39.57s CPU 39.77s WALL ( 1285 calls) cegterg:over : 8.08s CPU 8.12s WALL ( 1123 calls) cegterg:upda : 7.17s CPU 7.13s WALL ( 1123 calls) cegterg:last : 1.83s CPU 1.83s WALL ( 169 calls) cdiaghg:chol : 1.67s CPU 1.77s WALL ( 1285 calls) cdiaghg:inve : 1.40s CPU 1.32s WALL ( 1285 calls) cdiaghg:para : 2.82s CPU 2.89s WALL ( 2570 calls) Called by h_psi: h_psi:vloc : 81.65s CPU 82.61s WALL ( 1303 calls) h_psi:vnl : 18.61s CPU 18.63s WALL ( 1303 calls) add_vuspsi : 10.30s CPU 10.29s WALL ( 1303 calls) General routines calbec : 10.60s CPU 10.62s WALL ( 1465 calls) fft : 0.13s CPU 0.14s WALL ( 186 calls) fftw : 89.50s CPU 90.53s WALL ( 267284 calls) Parallel routines fft_scatter : 46.53s CPU 48.07s WALL ( 267470 calls) PWSCF : 3m28.25s CPU 3m35.13s WALL This run was terminated on: 5:48:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=