Program PWSCF v.5.4.0 starts on 20Mar2017 at 19:59: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 90 24 4036 4036 566 Max 91 91 25 4043 4043 571 Sum 6529 6529 1777 290803 290803 40943 bravais-lattice index = 14 lattice parameter (alat) = 17.2358 a.u. unit-cell volume = 3010.8844 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 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)= 17.235813 celldm(2)= 1.000000 celldm(3)= 0.678997 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.678997 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.472760 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) 12 Sym. Ops. (no 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 ) ( -0.3394987 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3394987 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3394987 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3394987 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3394987 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3394987 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 9 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 0.3681899), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7363798), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3681899), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7363798), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3681899), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7363798), 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 = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 290803 G-vectors FFT dimensions: ( 100, 100, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.75 Mb ( 1012, 178) NL pseudopotentials 4.77 Mb ( 506, 618) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4043) G-vector shells 0.01 Mb ( 1883) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.99 Mb ( 1012, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 3.36 Mb ( 618, 2, 178) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 147.89461, renormalised to 148.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 30.2 secs total energy = -917.87410956 Ry Harris-Foulkes estimate = -932.33121739 Ry estimated scf accuracy < 16.69498518 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 56.6 secs total energy = -912.11265320 Ry Harris-Foulkes estimate = -985.56035334 Ry estimated scf accuracy < 324.86717921 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 82.1 secs total energy = -928.03715400 Ry Harris-Foulkes estimate = -934.13500816 Ry estimated scf accuracy < 40.13973955 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 95.8 secs total energy = -930.38599196 Ry Harris-Foulkes estimate = -930.55052540 Ry estimated scf accuracy < 1.16732644 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-04, avg # of iterations = 2.8 total cpu time spent up to now is 110.5 secs total energy = -930.43509701 Ry Harris-Foulkes estimate = -930.48788261 Ry estimated scf accuracy < 0.28151952 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 2.3 total cpu time spent up to now is 124.1 secs total energy = -930.44814608 Ry Harris-Foulkes estimate = -930.54240467 Ry estimated scf accuracy < 1.01267182 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.6 total cpu time spent up to now is 137.2 secs total energy = -930.47035013 Ry Harris-Foulkes estimate = -930.48491454 Ry estimated scf accuracy < 0.19105871 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 150.1 secs total energy = -930.47623638 Ry Harris-Foulkes estimate = -930.48830644 Ry estimated scf accuracy < 0.28674860 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 164.1 secs total energy = -930.48102411 Ry Harris-Foulkes estimate = -930.48152963 Ry estimated scf accuracy < 0.02267899 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 7.0 total cpu time spent up to now is 180.7 secs total energy = -930.48124979 Ry Harris-Foulkes estimate = -930.48129493 Ry estimated scf accuracy < 0.00014512 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.81E-08, avg # of iterations = 8.9 total cpu time spent up to now is 201.9 secs total energy = -930.48082995 Ry Harris-Foulkes estimate = -930.48144368 Ry estimated scf accuracy < 0.01638202 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 3.7 total cpu time spent up to now is 217.3 secs total energy = -930.48117905 Ry Harris-Foulkes estimate = -930.48143301 Ry estimated scf accuracy < 0.01479734 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 1.1 total cpu time spent up to now is 230.3 secs total energy = -930.48129113 Ry Harris-Foulkes estimate = -930.48128778 Ry estimated scf accuracy < 0.00025712 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 243.1 secs total energy = -930.48128130 Ry Harris-Foulkes estimate = -930.48129251 Ry estimated scf accuracy < 0.00071526 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 256.0 secs total energy = -930.48128539 Ry Harris-Foulkes estimate = -930.48128592 Ry estimated scf accuracy < 0.00002585 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 1.0 total cpu time spent up to now is 268.8 secs total energy = -930.48128574 Ry Harris-Foulkes estimate = -930.48128574 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 286.1 secs total energy = -930.48128579 Ry Harris-Foulkes estimate = -930.48128579 Ry estimated scf accuracy < 0.00000036 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 1.0 total cpu time spent up to now is 298.9 secs total energy = -930.48128579 Ry Harris-Foulkes estimate = -930.48128579 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-11, avg # of iterations = 1.0 total cpu time spent up to now is 311.8 secs total energy = -930.48128579 Ry Harris-Foulkes estimate = -930.48128579 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 1.0 total cpu time spent up to now is 324.7 secs total energy = -930.48128579 Ry Harris-Foulkes estimate = -930.48128579 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 1.0 total cpu time spent up to now is 337.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 36387 PWs) bands (ev): -62.8883 -62.8883 -62.8844 -62.8844 -34.9418 -34.9418 -34.9221 -34.9221 -33.9864 -33.9864 -33.9440 -33.9440 -33.9391 -33.9391 -33.9356 -33.9356 -18.5838 -18.5838 -18.5567 -18.5567 -18.5567 -18.5567 -18.4549 -18.4549 -18.4549 -18.4549 -18.4490 -18.4490 -5.6538 -5.6538 -5.5221 -5.5221 -5.4845 -5.4845 -5.4680 -5.4680 -5.4272 -5.4272 -5.1175 -5.1175 -4.6536 -4.6536 -4.3422 -4.3422 -4.2798 -4.2798 -4.0056 -4.0056 -3.8642 -3.8642 -3.8423 -3.8423 -3.7102 -3.7102 -3.6967 -3.6967 -3.6262 -3.6262 -3.5057 -3.5057 -3.3445 -3.3445 -3.1320 -3.1320 -2.9670 -2.9670 -2.8723 -2.8723 -2.8384 -2.8384 -2.5819 -2.5819 -2.5493 -2.5493 -2.5033 -2.5033 -2.3007 -2.3007 -2.0234 -2.0234 -1.8199 -1.8199 -1.7087 -1.7087 3.8139 3.8139 3.8451 3.8451 4.5254 4.5254 4.5346 4.5346 4.6505 4.6505 5.2557 5.2557 5.2579 5.2579 5.3303 5.3303 5.3453 5.3453 5.3510 5.3510 5.3905 5.3905 5.6704 5.6704 5.6784 5.6784 5.9248 5.9248 5.9695 5.9695 5.9807 5.9807 6.0229 6.0229 6.3552 6.3552 6.4740 6.4740 6.4968 6.4968 6.9038 6.9038 6.9427 6.9427 7.1847 7.1847 7.2426 7.2426 7.2651 7.2651 7.4384 7.4384 7.6510 7.6510 7.7770 7.7770 7.8450 7.8450 8.4064 8.4064 8.4075 8.4075 8.9208 8.9208 8.9495 8.9495 9.4631 9.4631 9.5965 9.5965 9.6607 9.6607 10.0269 10.0269 10.0526 10.0526 10.2161 10.2161 10.2242 10.2242 11.6206 11.6206 11.6762 11.6762 11.7754 11.7754 11.8085 11.8085 12.2374 12.2375 12.2685 12.2685 12.2934 12.2935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3682 ( 36375 PWs) bands (ev): -62.8880 -62.8880 -62.8845 -62.8845 -34.9387 -34.9387 -34.9248 -34.9248 -33.9795 -33.9795 -33.9463 -33.9463 -33.9428 -33.9428 -33.9368 -33.9368 -18.5643 -18.5643 -18.5418 -18.5418 -18.5418 -18.5418 -18.4699 -18.4699 -18.4698 -18.4698 -18.4690 -18.4690 -5.6123 -5.6123 -5.5118 -5.5118 -5.5075 -5.5075 -5.4436 -5.4436 -5.4368 -5.4368 -5.1809 -5.1809 -4.6694 -4.6694 -4.3409 -4.3409 -4.2657 -4.2657 -4.1963 -4.1963 -3.8662 -3.8662 -3.8291 -3.8291 -3.7227 -3.7227 -3.7216 -3.7216 -3.5603 -3.5603 -3.5022 -3.5022 -3.2933 -3.2933 -3.1290 -3.1290 -2.8688 -2.8688 -2.8319 -2.8319 -2.7699 -2.7699 -2.5818 -2.5818 -2.5536 -2.5536 -2.4842 -2.4842 -2.3577 -2.3577 -1.9777 -1.9777 -1.9146 -1.9146 -1.7355 -1.7355 3.9799 3.9799 4.1110 4.1110 4.5095 4.5095 4.5292 4.5292 4.8022 4.8022 5.1033 5.1033 5.1055 5.1055 5.2549 5.2549 5.2599 5.2599 5.5181 5.5181 5.5369 5.5369 5.6898 5.6898 5.8344 5.8344 6.1727 6.1727 6.1740 6.1740 6.1880 6.1880 6.2212 6.2212 6.4382 6.4382 6.5034 6.5034 6.5163 6.5163 6.5240 6.5240 7.0039 7.0039 7.0232 7.0232 7.0482 7.0482 7.1722 7.1722 7.1766 7.1766 7.6431 7.6431 7.7591 7.7591 8.2950 8.2950 8.4934 8.4934 8.5066 8.5066 8.6747 8.6747 8.7466 8.7466 8.9044 8.9044 8.9281 8.9281 9.3057 9.3057 9.8850 9.8850 9.8912 9.8912 10.3704 10.3704 10.3847 10.3847 11.3325 11.3325 11.3520 11.3520 11.8654 11.8654 11.8734 11.8734 11.9549 11.9549 12.0049 12.0049 12.0644 12.0644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.1171 0.1171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7364 ( 36322 PWs) bands (ev): -62.8855 -62.8855 -62.8855 -62.8855 -34.9315 -34.9315 -34.9315 -34.9315 -33.9630 -33.9630 -33.9630 -33.9630 -33.9397 -33.9397 -33.9397 -33.9397 -18.5169 -18.5169 -18.5169 -18.5169 -18.5059 -18.5059 -18.5059 -18.5059 -18.5059 -18.5059 -18.5059 -18.5059 -5.5340 -5.5340 -5.5340 -5.5340 -5.5015 -5.5015 -5.5015 -5.5015 -5.3240 -5.3240 -5.3240 -5.3240 -4.5108 -4.5108 -4.5108 -4.5108 -4.3102 -4.3102 -4.3102 -4.3102 -3.8516 -3.8516 -3.8516 -3.8516 -3.7619 -3.7619 -3.7619 -3.7619 -3.4605 -3.4605 -3.4605 -3.4605 -3.1877 -3.1877 -3.1877 -3.1877 -2.7275 -2.7275 -2.7275 -2.7275 -2.7006 -2.7006 -2.7006 -2.7006 -2.4732 -2.4732 -2.4732 -2.4732 -2.3144 -2.3144 -2.3144 -2.3144 -1.7851 -1.7851 -1.7851 -1.7851 4.2665 4.2665 4.2665 4.2665 4.6852 4.6852 4.6852 4.6852 4.7021 4.7021 4.7021 4.7021 5.3565 5.3565 5.3565 5.3565 5.3710 5.3710 5.3710 5.3710 5.3872 5.3872 5.3872 5.3872 6.2753 6.2753 6.2753 6.2753 6.3049 6.3049 6.3049 6.3049 6.6089 6.6089 6.6089 6.6089 6.8640 6.8640 6.8640 6.8640 6.8688 6.8688 6.8688 6.8688 6.9620 6.9620 6.9620 6.9620 7.2102 7.2102 7.2102 7.2102 7.3485 7.3485 7.3485 7.3485 7.4024 7.4024 7.4024 7.4024 8.7369 8.7369 8.7369 8.7369 8.7526 8.7526 8.7526 8.7526 8.8784 8.8784 8.8784 8.8784 9.9757 9.9757 9.9757 9.9757 9.9905 9.9905 9.9905 9.9905 11.5758 11.5758 11.5758 11.5758 11.7325 11.7325 11.7325 11.7325 11.7486 11.7486 11.7486 11.7486 12.9599 12.9600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2124 0.2124 0.2124 0.2124 0.0785 0.0785 0.0785 0.0785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 36386 PWs) bands (ev): -62.8891 -62.8891 -62.8835 -62.8835 -34.9417 -34.9417 -34.9222 -34.9222 -33.9862 -33.9862 -33.9441 -33.9441 -33.9393 -33.9393 -33.9354 -33.9354 -18.5778 -18.5778 -18.5626 -18.5626 -18.5575 -18.5575 -18.4551 -18.4551 -18.4533 -18.4533 -18.4499 -18.4499 -5.6459 -5.6293 -5.5504 -5.5355 -5.4754 -5.4643 -5.4582 -5.4454 -5.3936 -5.3918 -5.2729 -5.2545 -4.5627 -4.5489 -4.3086 -4.3060 -4.2240 -4.2047 -4.1226 -4.0950 -4.0188 -4.0004 -3.8019 -3.7740 -3.7695 -3.7657 -3.6829 -3.6752 -3.5705 -3.5224 -3.3701 -3.3244 -3.2505 -3.2362 -3.1487 -3.1098 -3.0454 -3.0331 -2.8733 -2.8408 -2.8043 -2.8035 -2.7406 -2.7005 -2.6169 -2.5862 -2.5584 -2.5059 -2.3081 -2.3006 -1.9787 -1.9089 -1.8558 -1.8267 -1.8145 -1.7653 3.7089 3.7092 3.8491 3.8499 4.5567 4.5574 4.7126 4.7132 4.9418 4.9513 5.0137 5.0156 5.2412 5.2457 5.2854 5.2861 5.3038 5.3057 5.4742 5.4784 5.6124 5.6264 5.6426 5.6453 5.6693 5.6704 5.9423 5.9437 5.9806 5.9853 6.0011 6.0032 6.1371 6.1377 6.2272 6.2293 6.3899 6.3983 6.6339 6.6352 6.8293 6.8382 6.8521 6.8633 7.1242 7.1313 7.1790 7.1871 7.2796 7.2886 7.3026 7.3311 7.4762 7.4814 7.6677 7.6688 7.8498 7.8499 8.4212 8.4214 8.4240 8.4246 8.9284 8.9287 8.9578 8.9608 9.4619 9.4623 9.5753 9.5814 9.6382 9.6421 10.0144 10.0152 10.0459 10.0484 10.2618 10.2637 10.4799 10.4806 11.4939 11.5066 11.7660 11.7682 11.8819 11.9045 11.9430 11.9539 12.0657 12.0737 12.1950 12.1979 12.3060 12.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3682 ( 36378 PWs) bands (ev): -62.8882 -62.8882 -62.8842 -62.8842 -34.9386 -34.9386 -34.9249 -34.9249 -33.9795 -33.9795 -33.9464 -33.9464 -33.9428 -33.9428 -33.9367 -33.9367 -18.5592 -18.5592 -18.5467 -18.5467 -18.5425 -18.5425 -18.4701 -18.4701 -18.4694 -18.4694 -18.4688 -18.4688 -5.6258 -5.6157 -5.5328 -5.5315 -5.4865 -5.4803 -5.4652 -5.4453 -5.4088 -5.3958 -5.3075 -5.2830 -4.5695 -4.5603 -4.2831 -4.2740 -4.2327 -4.2264 -4.1693 -4.1571 -4.0204 -3.9866 -3.8544 -3.8218 -3.7635 -3.7353 -3.6973 -3.6447 -3.5478 -3.4861 -3.3695 -3.3565 -3.2382 -3.2264 -3.1390 -3.1366 -3.0455 -3.0182 -2.8374 -2.8030 -2.7706 -2.7527 -2.6948 -2.6904 -2.6482 -2.6291 -2.5699 -2.5105 -2.2859 -2.2845 -1.9671 -1.9450 -1.8716 -1.8429 -1.8100 -1.7828 3.8749 3.8753 4.0335 4.0340 4.6989 4.7035 4.7301 4.7325 4.8968 4.9124 5.1883 5.1906 5.2485 5.2504 5.2899 5.2906 5.3037 5.3063 5.4916 5.4937 5.5343 5.5358 5.6434 5.6473 5.7317 5.7358 6.1015 6.1122 6.2006 6.2022 6.2234 6.2324 6.3252 6.3262 6.3399 6.3438 6.4181 6.4230 6.5356 6.5397 6.6943 6.6982 6.8130 6.8144 6.9126 6.9150 7.0816 7.0867 7.1859 7.1935 7.2048 7.2112 7.2457 7.2569 7.6106 7.6141 8.3408 8.3439 8.4941 8.4944 8.5098 8.5104 8.7024 8.7037 8.7189 8.7217 8.8795 8.8802 8.9102 8.9124 9.2911 9.2913 9.8256 9.8273 9.8691 9.8696 10.3701 10.3703 10.4830 10.4837 11.3434 11.3506 11.5993 11.6066 11.6220 11.6346 11.9079 11.9168 11.9844 11.9846 12.2569 12.2597 12.3435 12.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7728 0.7557 0.5026 0.4512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7364 ( 36370 PWs) bands (ev): -62.8861 -62.8861 -62.8861 -62.8861 -34.9316 -34.9316 -34.9316 -34.9316 -33.9632 -33.9632 -33.9632 -33.9632 -33.9398 -33.9398 -33.9398 -33.9398 -18.5142 -18.5142 -18.5142 -18.5142 -18.5081 -18.5081 -18.5081 -18.5081 -18.5063 -18.5063 -18.5063 -18.5063 -5.5480 -5.5480 -5.5434 -5.5434 -5.5034 -5.5034 -5.4885 -5.4885 -5.3907 -5.3907 -5.3585 -5.3585 -4.4364 -4.4364 -4.4296 -4.4296 -4.2219 -4.2219 -4.2026 -4.2026 -3.9740 -3.9740 -3.9132 -3.9132 -3.6944 -3.6944 -3.6627 -3.6627 -3.4748 -3.4748 -3.4290 -3.4290 -3.2185 -3.2185 -3.1608 -3.1608 -2.8929 -2.8929 -2.8580 -2.8580 -2.7533 -2.7533 -2.6917 -2.6917 -2.6293 -2.6293 -2.5530 -2.5530 -2.1984 -2.1984 -2.1153 -2.1153 -1.8220 -1.8220 -1.7805 -1.7805 4.1787 4.1787 4.1804 4.1804 4.8491 4.8491 4.8702 4.8702 4.9182 4.9182 4.9412 4.9412 5.2720 5.2720 5.2735 5.2735 5.3925 5.3925 5.4018 5.4018 5.4803 5.4803 5.4883 5.4883 6.0898 6.0898 6.0982 6.0982 6.4375 6.4375 6.4473 6.4473 6.5903 6.5903 6.5960 6.5960 6.6964 6.6964 6.7111 6.7111 6.8541 6.8541 6.8698 6.8698 6.9891 6.9891 7.0085 7.0085 7.1373 7.1373 7.1489 7.1489 7.2424 7.2424 7.2616 7.2616 7.3192 7.3192 7.3373 7.3373 8.6943 8.6943 8.6989 8.6989 8.7253 8.7253 8.7296 8.7296 8.8866 8.8866 8.8877 8.8877 10.0532 10.0532 10.0581 10.0581 10.0773 10.0773 10.0814 10.0814 11.3123 11.3123 11.3169 11.3169 11.6728 11.6728 11.6765 11.6765 11.9214 11.9214 11.9246 11.9246 12.5622 12.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8603 0.8603 0.8147 0.8147 0.3877 0.3877 0.3153 0.3153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 36378 PWs) bands (ev): -62.8895 -62.8895 -62.8829 -62.8829 -34.9416 -34.9416 -34.9223 -34.9223 -33.9861 -33.9861 -33.9442 -33.9442 -33.9393 -33.9393 -33.9353 -33.9353 -18.5699 -18.5699 -18.5699 -18.5699 -18.5584 -18.5584 -18.4552 -18.4552 -18.4513 -18.4513 -18.4513 -18.4513 -5.6201 -5.6201 -5.5857 -5.5182 -5.4396 -5.4396 -5.4220 -5.4220 -5.3967 -5.3760 -5.3754 -5.3754 -4.5171 -4.5171 -4.2896 -4.2896 -4.2547 -4.1473 -4.1473 -4.1314 -4.0535 -4.0535 -3.9167 -3.8529 -3.6255 -3.6255 -3.5309 -3.5094 -3.4730 -3.4730 -3.4334 -3.3594 -3.3438 -3.3438 -3.1455 -3.0782 -3.0782 -3.0374 -2.9979 -2.9979 -2.8821 -2.7759 -2.7186 -2.7186 -2.5952 -2.5952 -2.5159 -2.5159 -2.1298 -2.0522 -2.0119 -2.0119 -1.9759 -1.8561 -1.8561 -1.8027 3.6679 3.6679 3.8536 3.8536 4.7488 4.7488 4.8713 4.8713 4.8787 4.8871 5.0065 5.0131 5.0131 5.0218 5.3053 5.3053 5.3147 5.3217 5.6117 5.6117 5.6134 5.6134 5.6493 5.6515 5.6565 5.6565 5.9628 5.9628 6.0326 6.0385 6.1048 6.1048 6.2167 6.2167 6.2491 6.2491 6.2621 6.2676 6.3161 6.3161 6.7408 6.7408 6.9920 7.0110 7.0417 7.0417 7.2737 7.2737 7.3153 7.3230 7.3507 7.3507 7.4986 7.4986 7.5177 7.5177 7.8213 7.8213 8.4285 8.4295 8.4325 8.4325 8.9318 8.9318 8.9611 8.9611 9.4612 9.4612 9.5906 9.5930 9.5941 9.5941 10.0223 10.0246 10.0461 10.0461 10.4034 10.4034 10.4140 10.4218 11.5606 11.5606 11.9389 11.9389 11.9549 11.9636 11.9785 11.9785 12.2498 12.2620 12.2620 12.2658 12.2892 12.2892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3682 ( 36408 PWs) bands (ev): -62.8885 -62.8885 -62.8845 -62.8845 -34.9387 -34.9387 -34.9249 -34.9249 -33.9796 -33.9796 -33.9464 -33.9464 -33.9429 -33.9429 -33.9367 -33.9367 -18.5527 -18.5527 -18.5527 -18.5527 -18.5433 -18.5433 -18.4704 -18.4704 -18.4688 -18.4688 -18.4688 -18.4688 -5.6176 -5.6176 -5.5667 -5.5068 -5.4760 -5.4760 -5.4262 -5.4035 -5.4035 -5.3985 -5.3872 -5.3872 -4.5223 -4.5223 -4.2675 -4.2675 -4.2036 -4.1710 -4.1710 -4.0961 -4.0734 -4.0734 -3.9521 -3.8492 -3.6372 -3.6362 -3.6362 -3.5493 -3.4073 -3.3989 -3.3989 -3.3971 -3.3211 -3.3211 -3.1235 -3.1192 -3.1192 -3.0119 -2.9796 -2.9796 -2.8410 -2.7539 -2.7317 -2.7317 -2.6606 -2.6606 -2.5073 -2.5073 -2.1173 -2.0199 -2.0016 -1.9727 -1.9727 -1.8468 -1.8468 -1.8430 3.8307 3.8307 4.0320 4.0320 4.8065 4.8065 4.8916 4.8916 4.9077 4.9117 5.2136 5.2136 5.2227 5.2283 5.3178 5.3178 5.3358 5.3377 5.5379 5.5379 5.5445 5.5491 5.6338 5.6401 5.6416 5.6416 6.0681 6.0681 6.2059 6.2059 6.2883 6.2883 6.2969 6.2969 6.3280 6.3330 6.4587 6.4587 6.4950 6.5036 6.5440 6.5440 6.9069 6.9160 6.9160 6.9216 6.9558 6.9558 7.1545 7.1545 7.2794 7.2794 7.3043 7.3088 7.4376 7.4376 8.3542 8.3542 8.4972 8.4977 8.5139 8.5139 8.6974 8.6996 8.6996 8.7023 8.8628 8.8652 8.8941 8.8941 9.2831 9.2831 9.8370 9.8403 9.8544 9.8544 10.4327 10.4327 10.4430 10.4471 11.2788 11.2788 11.6696 11.6696 11.6704 11.6716 11.9273 11.9273 12.1976 12.2063 12.2189 12.2189 12.5122 12.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8312 0.8075 0.8075 0.7744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7364 ( 36360 PWs) bands (ev): -62.8860 -62.8860 -62.8860 -62.8860 -34.9315 -34.9315 -34.9315 -34.9315 -33.9631 -33.9631 -33.9631 -33.9631 -33.9397 -33.9397 -33.9397 -33.9397 -18.5109 -18.5109 -18.5109 -18.5109 -18.5109 -18.5109 -18.5109 -18.5109 -18.5069 -18.5069 -18.5069 -18.5069 -5.5480 -5.5480 -5.5480 -5.5480 -5.5025 -5.5025 -5.4590 -5.4590 -5.4155 -5.4155 -5.4155 -5.4155 -4.3990 -4.3990 -4.3990 -4.3990 -4.1357 -4.1357 -4.1357 -4.1357 -4.0667 -4.0667 -3.9674 -3.9674 -3.5712 -3.5712 -3.5373 -3.5373 -3.4526 -3.4526 -3.4526 -3.4526 -3.2791 -3.2791 -3.2791 -3.2791 -2.9297 -2.9297 -2.8445 -2.8445 -2.8445 -2.8445 -2.8349 -2.8349 -2.5937 -2.5937 -2.5937 -2.5937 -2.0658 -2.0658 -1.9334 -1.9334 -1.8850 -1.8850 -1.8850 -1.8850 4.1653 4.1653 4.1653 4.1653 4.9746 4.9746 4.9746 4.9746 5.0056 5.0056 5.0085 5.0085 5.2396 5.2396 5.2396 5.2396 5.4546 5.4546 5.4546 5.4546 5.4650 5.4650 5.4651 5.4651 6.0795 6.0795 6.0795 6.0795 6.4298 6.4298 6.4338 6.4338 6.4338 6.4338 6.4436 6.4436 6.7429 6.7429 6.7429 6.7429 6.9080 6.9080 6.9129 6.9129 6.9209 6.9209 6.9209 6.9209 7.1921 7.1921 7.1921 7.1921 7.2467 7.2467 7.2467 7.2467 7.2543 7.2543 7.2647 7.2647 8.6779 8.6779 8.6788 8.6788 8.7068 8.7068 8.7068 8.7068 8.8668 8.8668 8.8668 8.8668 10.1299 10.1299 10.1299 10.1299 10.1305 10.1305 10.1324 10.1324 11.4918 11.4918 11.4918 11.4918 11.5737 11.5737 11.5765 11.5765 11.5765 11.5765 11.5792 11.5792 12.5589 12.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9539 0.9539 0.9509 0.9509 0.7111 0.7111 0.7111 0.7111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.7191 ev ! total energy = -930.48128579 Ry Harris-Foulkes estimate = -930.48128579 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -348.67403606 Ry hartree contribution = 237.59683296 Ry xc contribution = -212.88251982 Ry ewald contribution = -606.51947283 Ry smearing contrib. (-TS) = -0.00209003 Ry convergence has been achieved in 21 iterations Writing output data file Ba3CrS5.save init_run : 9.44s CPU 6.11s WALL ( 1 calls) electrons : 459.04s CPU 328.97s WALL ( 1 calls) Called by init_run: wfcinit : 7.27s CPU 4.78s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 334.33s CPU 261.73s WALL ( 21 calls) sum_band : 105.56s CPU 55.41s WALL ( 21 calls) v_of_rho : 0.43s CPU 0.22s WALL ( 22 calls) v_h : 0.02s CPU 0.02s WALL ( 22 calls) v_xc : 0.40s CPU 0.21s WALL ( 22 calls) newd : 18.48s CPU 11.27s WALL ( 22 calls) mix_rho : 0.49s CPU 0.26s WALL ( 21 calls) Called by c_bands: init_us_2 : 2.54s CPU 1.31s WALL ( 387 calls) cegterg : 299.41s CPU 243.69s WALL ( 189 calls) Called by sum_band: sum_band:bec : 12.81s CPU 6.48s WALL ( 189 calls) addusdens : 5.79s CPU 3.84s WALL ( 21 calls) Called by *egterg: h_psi : 206.58s CPU 150.72s WALL ( 735 calls) s_psi : 23.12s CPU 23.13s WALL ( 735 calls) g_psi : 0.30s CPU 0.33s WALL ( 537 calls) cdiaghg : 34.11s CPU 34.30s WALL ( 726 calls) cegterg:over : 12.83s CPU 12.73s WALL ( 537 calls) cegterg:upda : 11.28s CPU 11.41s WALL ( 537 calls) cegterg:last : 5.59s CPU 5.57s WALL ( 197 calls) cdiaghg:chol : 1.68s CPU 1.74s WALL ( 726 calls) cdiaghg:inve : 1.22s CPU 1.32s WALL ( 726 calls) cdiaghg:para : 2.68s CPU 2.74s WALL ( 1452 calls) Called by h_psi: h_psi:vloc : 163.86s CPU 108.72s WALL ( 735 calls) h_psi:vnl : 41.00s CPU 40.81s WALL ( 735 calls) add_vuspsi : 20.43s CPU 20.65s WALL ( 735 calls) General routines calbec : 44.64s CPU 32.40s WALL ( 924 calls) fft : 1.54s CPU 0.83s WALL ( 414 calls) fftw : 213.96s CPU 133.08s WALL ( 384776 calls) Parallel routines fft_scatter : 113.97s CPU 78.76s WALL ( 385190 calls) PWSCF : 7m59.92s CPU 5m48.81s WALL This run was terminated on: 20: 4:52 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=