Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:46:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 54 23 6 3442 943 136 Max 55 24 7 3449 969 145 Sum 3911 1667 469 248037 68743 10077 bravais-lattice index = 14 lattice parameter (alat) = 8.3696 a.u. unit-cell volume = 1630.7834 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 433.0000 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)= 8.369596 celldm(2)= 1.622037 celldm(3)= 1.714834 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 1.622037 0.000000 ) a(3) = ( 0.000000 0.000000 1.714834 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.616509 -0.000000 ) b(3) = ( 0.000000 0.000000 0.583147 ) PseudoPot. # 1 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. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.8110183 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8574170 ) 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 ) ( 0.8110183 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8574170 ) 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 ) ( 0.8110183 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8574170 ) 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 ) ( 0.8110183 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8574170 ) 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1943823), wk = 0.0444444 k( 3) = ( 0.0000000 0.2055030 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2055030 0.1943823), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1943823), wk = 0.0888889 k( 7) = ( 0.2000000 0.2055030 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2055030 0.1943823), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1943823), wk = 0.0888889 k( 11) = ( 0.4000000 0.2055030 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2055030 0.1943823), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 248037 G-vectors FFT dimensions: ( 60, 90, 96) Smooth grid: 68743 G-vectors FFT dimensions: ( 40, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 248, 158) NL pseudopotentials 0.77 Mb ( 124, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3447) G-vector shells 0.01 Mb ( 1706) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.39 Mb ( 248, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.97 Mb ( 408, 2, 158) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 131.96904, renormalised to 132.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 74.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 7.1 total cpu time spent up to now is 33.7 secs total energy = -1245.41109254 Ry Harris-Foulkes estimate = -1245.98052406 Ry estimated scf accuracy < 0.77191218 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 5.2 total cpu time spent up to now is 45.9 secs total energy = -1245.46234278 Ry Harris-Foulkes estimate = -1246.39223563 Ry estimated scf accuracy < 2.28851175 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 3.6 total cpu time spent up to now is 54.6 secs total energy = -1245.80460261 Ry Harris-Foulkes estimate = -1245.81302099 Ry estimated scf accuracy < 0.01712305 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.30E-05, avg # of iterations = 7.9 total cpu time spent up to now is 69.8 secs total energy = -1245.82850072 Ry Harris-Foulkes estimate = -1245.83092401 Ry estimated scf accuracy < 0.00605239 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.59E-06, avg # of iterations = 8.5 total cpu time spent up to now is 81.2 secs total energy = -1245.82874690 Ry Harris-Foulkes estimate = -1245.82916099 Ry estimated scf accuracy < 0.00110827 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-07, avg # of iterations = 7.2 total cpu time spent up to now is 94.1 secs total energy = -1245.82905730 Ry Harris-Foulkes estimate = -1245.82908328 Ry estimated scf accuracy < 0.00006338 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.80E-08, avg # of iterations = 5.3 total cpu time spent up to now is 105.5 secs total energy = -1245.82906943 Ry Harris-Foulkes estimate = -1245.82908199 Ry estimated scf accuracy < 0.00002511 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 4.1 total cpu time spent up to now is 114.6 secs total energy = -1245.82907590 Ry Harris-Foulkes estimate = -1245.82907733 Ry estimated scf accuracy < 0.00000322 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 3.2 total cpu time spent up to now is 123.0 secs total energy = -1245.82907661 Ry Harris-Foulkes estimate = -1245.82907662 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 4.9 total cpu time spent up to now is 136.3 secs total energy = -1245.82907666 Ry Harris-Foulkes estimate = -1245.82907667 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.2 total cpu time spent up to now is 143.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8569 PWs) bands (ev): -29.5871 -29.5871 -29.5762 -29.5762 -29.5746 -29.5746 -29.5644 -29.5644 -10.9232 -10.9232 -10.9009 -10.9009 -10.8913 -10.8913 -10.8452 -10.8452 -10.5710 -10.5710 -10.5611 -10.5611 -10.5410 -10.5410 -10.5250 -10.5250 -10.4840 -10.4840 -10.4709 -10.4709 -10.4503 -10.4503 -10.4470 -10.4470 -3.7815 -3.7815 -3.7757 -3.7757 -3.7731 -3.7731 -3.7713 -3.7713 -3.7653 -3.7653 -3.7631 -3.7631 -3.7571 -3.7571 -3.7479 -3.7479 -3.3367 -3.3367 -3.3295 -3.3295 -3.3283 -3.3283 -3.3247 -3.3247 -3.3130 -3.3130 -3.3114 -3.3114 -3.3080 -3.3080 -3.3027 -3.3027 -3.2985 -3.2985 -3.2985 -3.2985 -3.2831 -3.2831 -3.2809 -3.2809 2.1041 2.1041 3.5850 3.5850 4.0532 4.0532 4.5422 4.5422 6.2828 6.2828 6.5754 6.5754 6.6766 6.6766 6.8141 6.8141 7.0255 7.0255 7.0612 7.0612 7.2801 7.2801 7.4792 7.4792 7.5119 7.5119 7.5889 7.5889 7.7280 7.7280 7.8697 7.8697 7.8900 7.8900 8.0804 8.0804 8.2190 8.2190 8.4075 8.4075 8.4282 8.4282 8.4550 8.4550 8.6616 8.6616 8.8152 8.8152 8.9936 8.9936 9.1608 9.1608 9.3329 9.3329 10.6419 10.6419 11.0005 11.0005 11.1115 11.1115 11.4919 11.4919 11.9132 11.9132 12.6769 12.6769 13.3859 13.3859 13.4185 13.4185 13.4718 13.4718 14.0977 14.0977 14.3527 14.3527 14.5463 14.5463 14.6493 14.6493 14.6515 14.6516 14.8138 14.8141 14.8364 14.8365 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 0.9998 0.9998 0.5411 0.5411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1944 ( 8577 PWs) bands (ev): -29.5855 -29.5855 -29.5811 -29.5811 -29.5699 -29.5699 -29.5659 -29.5659 -10.9198 -10.9198 -10.9111 -10.9111 -10.8748 -10.8748 -10.8543 -10.8543 -10.5672 -10.5672 -10.5614 -10.5614 -10.5384 -10.5384 -10.5290 -10.5290 -10.4827 -10.4827 -10.4757 -10.4757 -10.4494 -10.4494 -10.4479 -10.4479 -3.7809 -3.7809 -3.7782 -3.7782 -3.7721 -3.7721 -3.7715 -3.7715 -3.7635 -3.7635 -3.7608 -3.7608 -3.7570 -3.7570 -3.7510 -3.7510 -3.3353 -3.3353 -3.3316 -3.3316 -3.3276 -3.3276 -3.3250 -3.3250 -3.3132 -3.3132 -3.3121 -3.3121 -3.3066 -3.3066 -3.3014 -3.3014 -3.2995 -3.2995 -3.2974 -3.2974 -3.2834 -3.2834 -3.2823 -3.2823 2.3817 2.3817 3.0773 3.0773 4.1977 4.1977 4.4779 4.4779 6.4994 6.4994 6.6362 6.6362 6.6740 6.6740 6.8107 6.8107 6.9643 6.9643 7.0653 7.0653 7.1312 7.1312 7.1966 7.1966 7.5753 7.5753 7.6849 7.6849 7.7930 7.7930 7.8204 7.8204 7.8848 7.8848 8.0703 8.0703 8.1780 8.1780 8.2371 8.2371 8.3758 8.3758 8.4767 8.4767 8.7412 8.7412 8.7921 8.7921 8.8961 8.8961 9.6228 9.6228 10.0047 10.0047 10.4378 10.4378 11.2687 11.2687 11.4032 11.4032 11.8060 11.8060 11.9913 11.9913 12.2616 12.2616 12.6230 12.6230 13.2462 13.2462 13.4177 13.4177 13.4755 13.4755 13.5549 13.5549 14.3191 14.3191 14.4508 14.4508 14.5500 14.5500 14.6003 14.6003 14.7673 14.7674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2055-0.0000 ( 8563 PWs) bands (ev): -29.5844 -29.5844 -29.5789 -29.5789 -29.5720 -29.5720 -29.5670 -29.5670 -10.9162 -10.9162 -10.9056 -10.9056 -10.8771 -10.8771 -10.8547 -10.8547 -10.5628 -10.5628 -10.5601 -10.5601 -10.5208 -10.5208 -10.5178 -10.5178 -10.4831 -10.4831 -10.4809 -10.4809 -10.4690 -10.4690 -10.4646 -10.4646 -3.7806 -3.7806 -3.7780 -3.7780 -3.7721 -3.7721 -3.7712 -3.7712 -3.7645 -3.7645 -3.7635 -3.7635 -3.7546 -3.7546 -3.7500 -3.7500 -3.3347 -3.3347 -3.3308 -3.3308 -3.3280 -3.3280 -3.3258 -3.3258 -3.3131 -3.3131 -3.3115 -3.3115 -3.3075 -3.3075 -3.3042 -3.3042 -3.2976 -3.2976 -3.2966 -3.2966 -3.2828 -3.2828 -3.2816 -3.2816 2.3958 2.3958 3.0956 3.0956 4.2856 4.2856 4.5190 4.5190 6.2163 6.2163 6.5187 6.5187 6.6479 6.6479 6.7240 6.7240 6.9024 6.9024 6.9743 6.9743 7.2567 7.2567 7.3645 7.3645 7.4517 7.4517 7.5766 7.5766 7.6652 7.6652 7.7102 7.7102 7.9943 7.9943 8.1330 8.1330 8.3243 8.3243 8.3757 8.3757 8.4133 8.4133 8.4792 8.4792 8.7330 8.7330 8.8687 8.8687 8.8942 8.8942 9.0091 9.0091 10.2039 10.2039 10.8978 10.8978 11.0686 11.0686 11.4624 11.4624 12.0284 12.0284 12.6338 12.6338 12.8663 12.8663 13.1283 13.1283 13.3328 13.3328 13.3714 13.3714 13.6810 13.6810 13.7949 13.7949 13.9667 13.9667 14.1827 14.1827 14.3865 14.3865 14.5984 14.5984 14.7064 14.7064 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 0.9651 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2055 0.1944 ( 8565 PWs) bands (ev): -29.5833 -29.5833 -29.5807 -29.5807 -29.5704 -29.5704 -29.5680 -29.5680 -10.9130 -10.9130 -10.9077 -10.9077 -10.8716 -10.8716 -10.8604 -10.8604 -10.5600 -10.5600 -10.5584 -10.5584 -10.5209 -10.5209 -10.5187 -10.5187 -10.4854 -10.4854 -10.4849 -10.4849 -10.4668 -10.4668 -10.4652 -10.4652 -3.7800 -3.7800 -3.7785 -3.7785 -3.7722 -3.7722 -3.7718 -3.7718 -3.7629 -3.7629 -3.7615 -3.7615 -3.7553 -3.7553 -3.7523 -3.7523 -3.3337 -3.3337 -3.3317 -3.3317 -3.3274 -3.3274 -3.3261 -3.3261 -3.3130 -3.3130 -3.3123 -3.3123 -3.3056 -3.3056 -3.3033 -3.3033 -3.2982 -3.2982 -3.2975 -3.2975 -3.2831 -3.2831 -3.2824 -3.2824 2.6239 2.6239 3.0352 3.0352 4.0662 4.0662 4.3003 4.3003 6.3696 6.3696 6.4815 6.4815 6.6586 6.6586 6.6852 6.6852 6.9421 6.9421 7.0075 7.0075 7.1058 7.1058 7.1469 7.1469 7.5394 7.5394 7.5909 7.5909 7.7520 7.7520 7.7944 7.7944 8.0587 8.0587 8.1522 8.1522 8.2410 8.2410 8.2820 8.2820 8.4397 8.4397 8.5439 8.5439 8.7126 8.7126 8.8015 8.8015 9.3212 9.3212 9.8338 9.8338 10.1469 10.1469 10.7791 10.7791 11.3203 11.3203 11.4496 11.4496 11.6760 11.6760 11.7633 11.7633 12.5971 12.5971 12.9264 12.9264 13.1218 13.1218 13.2839 13.2839 13.3462 13.3462 13.7404 13.7404 14.2239 14.2239 14.2913 14.2913 14.3556 14.3556 14.4542 14.4542 15.1658 15.1660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 8614 PWs) bands (ev): -29.5855 -29.5855 -29.5754 -29.5754 -29.5748 -29.5748 -29.5653 -29.5653 -10.9215 -10.9215 -10.8986 -10.8986 -10.8954 -10.8954 -10.8544 -10.8544 -10.5707 -10.5707 -10.5659 -10.5659 -10.5338 -10.5338 -10.5286 -10.5286 -10.4913 -10.4913 -10.4849 -10.4849 -10.4482 -10.4482 -10.4477 -10.4477 -3.7804 -3.7804 -3.7760 -3.7760 -3.7750 -3.7750 -3.7711 -3.7711 -3.7643 -3.7643 -3.7634 -3.7634 -3.7582 -3.7582 -3.7509 -3.7509 -3.3357 -3.3357 -3.3298 -3.3298 -3.3272 -3.3272 -3.3247 -3.3247 -3.3152 -3.3152 -3.3130 -3.3130 -3.3076 -3.3076 -3.3037 -3.3037 -3.2992 -3.2992 -3.2948 -3.2948 -3.2859 -3.2859 -3.2843 -3.2843 2.4239 2.4239 3.7959 3.7959 4.1898 4.1898 4.5311 4.5311 6.5531 6.5531 6.5771 6.5771 6.7193 6.7193 6.7386 6.7386 7.0195 7.0195 7.1186 7.1186 7.1442 7.1442 7.3163 7.3163 7.6134 7.6134 7.6384 7.6384 7.7519 7.7519 7.8776 7.8776 8.0167 8.0167 8.1604 8.1604 8.2380 8.2380 8.3058 8.3058 8.4460 8.4460 8.5662 8.5662 8.6789 8.6789 8.8140 8.8140 9.0018 9.0018 9.0836 9.0836 9.5791 9.5791 10.0017 10.0017 10.4803 10.4803 10.8867 10.8867 11.1407 11.1407 11.4726 11.4726 11.8393 11.8393 12.5387 12.5387 13.2038 13.2038 13.3978 13.3978 13.5700 13.5700 13.9163 13.9163 14.2424 14.2424 14.6078 14.6078 14.6500 14.6500 14.9709 14.9709 15.0409 15.0410 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 0.1218 0.1218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1944 ( 8599 PWs) bands (ev): -29.5840 -29.5840 -29.5802 -29.5802 -29.5702 -29.5702 -29.5666 -29.5666 -10.9184 -10.9184 -10.9101 -10.9101 -10.8794 -10.8794 -10.8620 -10.8620 -10.5681 -10.5681 -10.5639 -10.5639 -10.5361 -10.5361 -10.5309 -10.5309 -10.4900 -10.4900 -10.4860 -10.4860 -10.4484 -10.4484 -10.4476 -10.4476 -3.7803 -3.7803 -3.7773 -3.7773 -3.7737 -3.7737 -3.7717 -3.7717 -3.7636 -3.7636 -3.7617 -3.7617 -3.7576 -3.7576 -3.7532 -3.7532 -3.3341 -3.3341 -3.3310 -3.3310 -3.3270 -3.3270 -3.3252 -3.3252 -3.3154 -3.3154 -3.3124 -3.3124 -3.3079 -3.3079 -3.3043 -3.3043 -3.2979 -3.2979 -3.2941 -3.2941 -3.2869 -3.2869 -3.2845 -3.2845 2.6824 2.6824 3.3244 3.3244 4.3070 4.3070 4.5201 4.5201 6.6201 6.6201 6.6642 6.6642 6.7105 6.7105 6.7592 6.7592 7.0293 7.0293 7.0452 7.0452 7.0740 7.0740 7.2611 7.2611 7.4666 7.4666 7.6507 7.6507 7.7980 7.7980 7.8891 7.8891 7.9805 7.9805 8.1755 8.1755 8.2305 8.2305 8.2752 8.2752 8.3355 8.3355 8.4994 8.4994 8.6527 8.6527 8.7958 8.7958 9.1884 9.1884 9.7236 9.7236 9.8318 9.8318 10.0491 10.0491 10.4812 10.4812 10.6107 10.6107 11.3588 11.3588 11.5839 11.5839 11.7767 11.7767 12.2493 12.2493 12.8387 12.8387 13.0431 13.0431 13.5746 13.5746 13.8476 13.8476 14.0370 14.0370 14.5608 14.5608 14.7892 14.7892 14.8300 14.8300 14.9969 14.9970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2055-0.0000 ( 8598 PWs) bands (ev): -29.5829 -29.5829 -29.5775 -29.5775 -29.5729 -29.5729 -29.5678 -29.5678 -10.9144 -10.9144 -10.9033 -10.9033 -10.8825 -10.8825 -10.8627 -10.8627 -10.5636 -10.5636 -10.5580 -10.5580 -10.5268 -10.5268 -10.5166 -10.5166 -10.4944 -10.4944 -10.4848 -10.4848 -10.4705 -10.4705 -10.4647 -10.4647 -3.7797 -3.7797 -3.7771 -3.7771 -3.7742 -3.7742 -3.7708 -3.7708 -3.7644 -3.7644 -3.7634 -3.7634 -3.7562 -3.7562 -3.7525 -3.7525 -3.3339 -3.3339 -3.3306 -3.3306 -3.3270 -3.3270 -3.3253 -3.3253 -3.3149 -3.3149 -3.3121 -3.3121 -3.3079 -3.3079 -3.3050 -3.3050 -3.2980 -3.2980 -3.2943 -3.2943 -3.2872 -3.2872 -3.2838 -3.2838 2.6936 2.6936 3.3352 3.3352 4.4189 4.4189 4.5599 4.5599 6.3377 6.3377 6.4387 6.4387 6.7130 6.7130 6.7566 6.7566 6.9411 6.9411 7.0224 7.0224 7.1206 7.1206 7.3085 7.3085 7.4679 7.4679 7.6048 7.6048 7.6833 7.6833 7.8419 7.8419 8.0354 8.0354 8.1782 8.1782 8.2373 8.2373 8.3519 8.3519 8.5050 8.5050 8.6312 8.6312 8.6667 8.6667 8.7253 8.7253 8.9630 8.9630 9.2092 9.2092 10.0808 10.0808 10.2932 10.2932 10.6090 10.6090 11.2686 11.2686 11.4509 11.4509 11.8101 11.8101 12.1122 12.1122 12.2910 12.2910 12.9027 12.9027 13.2532 13.2532 13.5132 13.5132 13.5898 13.5898 14.0403 14.0403 14.2145 14.2145 14.5885 14.5885 14.8106 14.8106 15.1448 15.1449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2055 0.1944 ( 8576 PWs) bands (ev): -29.5818 -29.5818 -29.5794 -29.5794 -29.5710 -29.5710 -29.5687 -29.5687 -10.9117 -10.9117 -10.9062 -10.9062 -10.8774 -10.8774 -10.8675 -10.8675 -10.5612 -10.5612 -10.5579 -10.5579 -10.5251 -10.5251 -10.5195 -10.5195 -10.4932 -10.4932 -10.4891 -10.4891 -10.4677 -10.4677 -10.4654 -10.4654 -3.7793 -3.7793 -3.7775 -3.7775 -3.7735 -3.7735 -3.7720 -3.7720 -3.7630 -3.7630 -3.7620 -3.7620 -3.7567 -3.7567 -3.7543 -3.7543 -3.3329 -3.3329 -3.3310 -3.3310 -3.3268 -3.3268 -3.3256 -3.3256 -3.3147 -3.3147 -3.3125 -3.3125 -3.3073 -3.3073 -3.3053 -3.3053 -3.2971 -3.2971 -3.2949 -3.2949 -3.2867 -3.2867 -3.2848 -3.2848 2.9024 2.9024 3.2755 3.2755 4.2209 4.2209 4.4081 4.4081 6.3858 6.3858 6.4250 6.4250 6.6812 6.6812 6.7305 6.7305 6.9700 6.9700 7.0090 7.0090 7.1192 7.1192 7.1893 7.1893 7.5731 7.5731 7.6435 7.6435 7.7983 7.7983 7.8552 7.8552 7.9906 7.9906 8.1368 8.1368 8.2555 8.2555 8.3770 8.3770 8.4875 8.4875 8.5861 8.5861 8.7280 8.7280 8.8174 8.8174 9.2196 9.2196 9.4745 9.4745 9.8977 9.8977 10.3655 10.3655 10.9014 10.9014 11.0506 11.0506 11.1895 11.1895 11.5633 11.5633 11.9845 11.9845 12.4795 12.4795 12.7419 12.7419 13.2476 13.2476 13.4345 13.4345 13.6961 13.6961 13.9398 13.9398 14.1963 14.1963 14.5377 14.5377 14.8778 14.8778 15.1481 15.1481 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 0.9905 0.9905 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 8600 PWs) bands (ev): -29.5817 -29.5817 -29.5779 -29.5779 -29.5714 -29.5714 -29.5678 -29.5678 -10.9157 -10.9157 -10.9056 -10.9056 -10.8906 -10.8906 -10.8742 -10.8742 -10.5724 -10.5724 -10.5659 -10.5659 -10.5311 -10.5311 -10.5210 -10.5210 -10.5094 -10.5094 -10.5057 -10.5057 -10.4484 -10.4484 -10.4478 -10.4478 -3.7785 -3.7785 -3.7777 -3.7777 -3.7742 -3.7742 -3.7721 -3.7721 -3.7633 -3.7633 -3.7632 -3.7632 -3.7594 -3.7594 -3.7569 -3.7569 -3.3322 -3.3322 -3.3291 -3.3291 -3.3273 -3.3273 -3.3257 -3.3257 -3.3160 -3.3160 -3.3122 -3.3122 -3.3105 -3.3105 -3.3075 -3.3075 -3.2946 -3.2946 -3.2935 -3.2935 -3.2906 -3.2906 -3.2892 -3.2892 3.2640 3.2640 4.1686 4.1686 4.2567 4.2567 4.4204 4.4204 6.3695 6.3695 6.3962 6.3962 6.7780 6.7780 7.0088 7.0088 7.0521 7.0521 7.1358 7.1358 7.2646 7.2646 7.4260 7.4260 7.5716 7.5716 7.7042 7.7042 7.8351 7.8351 8.0542 8.0542 8.1128 8.1128 8.1950 8.1950 8.3286 8.3286 8.3965 8.3965 8.4375 8.4375 8.4965 8.4965 8.5769 8.5769 8.7623 8.7623 8.9281 8.9281 9.2231 9.2231 9.5300 9.5300 9.7261 9.7261 9.8601 9.8601 10.3413 10.3413 10.7156 10.7156 10.9087 10.9087 11.1229 11.1229 11.6159 11.6159 11.8805 11.8805 12.3598 12.3598 13.8016 13.8016 13.9020 13.9020 14.0740 14.0740 14.4896 14.4896 14.8325 14.8325 14.9525 14.9525 15.0744 15.0746 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 0.3384 0.3384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1944 ( 8604 PWs) bands (ev): -29.5810 -29.5810 -29.5791 -29.5791 -29.5702 -29.5702 -29.5685 -29.5685 -10.9139 -10.9139 -10.9091 -10.9091 -10.8863 -10.8863 -10.8783 -10.8783 -10.5684 -10.5684 -10.5641 -10.5641 -10.5374 -10.5374 -10.5326 -10.5326 -10.5017 -10.5017 -10.5002 -10.5002 -10.4482 -10.4482 -10.4475 -10.4475 -3.7782 -3.7782 -3.7769 -3.7769 -3.7748 -3.7748 -3.7732 -3.7732 -3.7629 -3.7629 -3.7624 -3.7624 -3.7592 -3.7592 -3.7577 -3.7577 -3.3309 -3.3309 -3.3292 -3.3292 -3.3274 -3.3274 -3.3261 -3.3261 -3.3168 -3.3168 -3.3145 -3.3145 -3.3092 -3.3092 -3.3069 -3.3069 -3.2953 -3.2953 -3.2920 -3.2920 -3.2914 -3.2914 -3.2886 -3.2886 3.4452 3.4452 3.8555 3.8555 4.3863 4.3863 4.4214 4.4214 6.2860 6.2860 6.3186 6.3186 6.8915 6.8915 6.9566 6.9566 7.0388 7.0388 7.1169 7.1169 7.3433 7.3433 7.4536 7.4536 7.5549 7.5549 7.6166 7.6166 7.8655 7.8655 7.9826 7.9826 8.0951 8.0951 8.1218 8.1218 8.2571 8.2571 8.3152 8.3152 8.4984 8.4984 8.6263 8.6263 8.6894 8.6894 8.7854 8.7854 8.9518 8.9518 9.1919 9.1919 9.3922 9.3922 9.7072 9.7072 9.9250 9.9250 10.5469 10.5469 10.7390 10.7390 10.9082 10.9082 11.4524 11.4524 11.8155 11.8155 11.9647 11.9647 12.1977 12.1977 13.4785 13.4785 13.5891 13.5891 14.1292 14.1292 14.3982 14.3982 14.8786 14.8786 15.0393 15.0393 15.1696 15.1696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2055-0.0000 ( 8602 PWs) bands (ev): -29.5792 -29.5792 -29.5754 -29.5754 -29.5740 -29.5740 -29.5703 -29.5703 -10.9079 -10.9079 -10.8971 -10.8971 -10.8940 -10.8940 -10.8803 -10.8803 -10.5608 -10.5608 -10.5515 -10.5515 -10.5380 -10.5380 -10.5230 -10.5230 -10.5038 -10.5038 -10.4960 -10.4960 -10.4694 -10.4694 -10.4671 -10.4671 -3.7782 -3.7782 -3.7765 -3.7765 -3.7745 -3.7745 -3.7724 -3.7724 -3.7634 -3.7634 -3.7623 -3.7623 -3.7596 -3.7596 -3.7579 -3.7579 -3.3309 -3.3309 -3.3289 -3.3289 -3.3271 -3.3271 -3.3259 -3.3259 -3.3150 -3.3150 -3.3120 -3.3120 -3.3100 -3.3100 -3.3083 -3.3083 -3.2948 -3.2948 -3.2941 -3.2941 -3.2922 -3.2922 -3.2885 -3.2885 3.4711 3.4711 3.9382 3.9382 4.2912 4.2912 4.4615 4.4615 6.3283 6.3283 6.4917 6.4917 6.5135 6.5135 6.7827 6.7827 7.1122 7.1122 7.1804 7.1804 7.2148 7.2148 7.3462 7.3462 7.4491 7.4491 7.7202 7.7202 7.8604 7.8604 7.9034 7.9034 8.1014 8.1014 8.1409 8.1409 8.3095 8.3095 8.4335 8.4335 8.4651 8.4651 8.6043 8.6043 8.6577 8.6577 8.8050 8.8050 9.0211 9.0211 9.3810 9.3810 9.4259 9.4259 9.6404 9.6404 9.9641 9.9641 10.5371 10.5371 10.8133 10.8133 11.1902 11.1902 11.5521 11.5521 11.8404 11.8404 11.9280 11.9280 12.5302 12.5302 13.4367 13.4367 13.4965 13.4965 13.7241 13.7241 13.9140 13.9140 15.0685 15.0685 15.2318 15.2318 15.4131 15.4135 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 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2055 0.1944 ( 8607 PWs) bands (ev): -29.5786 -29.5786 -29.5770 -29.5770 -29.5724 -29.5724 -29.5709 -29.5709 -10.9065 -10.9065 -10.9021 -10.9021 -10.8889 -10.8889 -10.8831 -10.8831 -10.5594 -10.5594 -10.5552 -10.5552 -10.5340 -10.5340 -10.5276 -10.5276 -10.5002 -10.5002 -10.4972 -10.4972 -10.4679 -10.4679 -10.4668 -10.4668 -3.7776 -3.7776 -3.7761 -3.7761 -3.7748 -3.7748 -3.7733 -3.7733 -3.7625 -3.7625 -3.7621 -3.7621 -3.7597 -3.7597 -3.7586 -3.7586 -3.3301 -3.3301 -3.3290 -3.3290 -3.3270 -3.3270 -3.3260 -3.3260 -3.3154 -3.3154 -3.3134 -3.3134 -3.3097 -3.3097 -3.3084 -3.3084 -3.2950 -3.2950 -3.2938 -3.2938 -3.2909 -3.2909 -3.2890 -3.2890 3.6073 3.6073 3.8590 3.8590 4.2932 4.2932 4.3948 4.3948 6.3082 6.3082 6.3760 6.3760 6.6263 6.6263 6.7646 6.7646 7.0732 7.0732 7.1461 7.1461 7.3054 7.3054 7.3907 7.3907 7.5671 7.5671 7.6574 7.6574 7.7575 7.7575 7.8497 7.8497 8.0572 8.0572 8.1777 8.1777 8.2859 8.2859 8.4057 8.4057 8.5867 8.5867 8.6310 8.6310 8.6973 8.6973 8.8035 8.8035 8.8863 8.8863 9.0688 9.0688 9.1883 9.1883 9.4339 9.4339 10.4324 10.4324 10.9229 10.9229 11.1322 11.1322 11.3582 11.3582 11.4700 11.4700 11.7946 11.7946 12.2637 12.2637 12.5603 12.5603 13.4442 13.4442 13.4964 13.4964 13.7014 13.7014 13.8204 13.8204 15.0524 15.0524 15.1151 15.1151 15.3075 15.3075 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 0.2050 0.2050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1138 ev ! total energy = -1245.82907667 Ry Harris-Foulkes estimate = -1245.82907667 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -472.71912834 Ry hartree contribution = 349.45711874 Ry xc contribution = -317.75752196 Ry ewald contribution = -804.80919838 Ry smearing contrib. (-TS) = -0.00034673 Ry convergence has been achieved in 11 iterations Writing output data file CaGaPt.save init_run : 3.26s CPU 3.44s WALL ( 1 calls) electrons : 134.45s CPU 135.75s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.75s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 118.80s CPU 119.91s WALL ( 12 calls) sum_band : 12.94s CPU 13.09s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.12s WALL ( 12 calls) newd : 2.57s CPU 2.64s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 300 calls) cegterg : 116.60s CPU 117.60s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.16s WALL ( 144 calls) addusdens : 1.75s CPU 1.77s WALL ( 12 calls) Called by *egterg: h_psi : 52.37s CPU 53.24s WALL ( 982 calls) s_psi : 8.69s CPU 8.65s WALL ( 982 calls) g_psi : 0.07s CPU 0.07s WALL ( 826 calls) cdiaghg : 46.20s CPU 46.24s WALL ( 958 calls) cegterg:over : 5.06s CPU 5.09s WALL ( 826 calls) cegterg:upda : 3.17s CPU 3.33s WALL ( 826 calls) cegterg:last : 1.48s CPU 1.49s WALL ( 167 calls) cdiaghg:chol : 2.21s CPU 2.20s WALL ( 958 calls) cdiaghg:inve : 1.72s CPU 1.76s WALL ( 958 calls) cdiaghg:para : 3.78s CPU 3.64s WALL ( 1916 calls) Called by h_psi: h_psi:vloc : 39.32s CPU 40.18s WALL ( 982 calls) h_psi:vnl : 12.90s CPU 12.94s WALL ( 982 calls) add_vuspsi : 6.88s CPU 6.92s WALL ( 982 calls) General routines calbec : 7.96s CPU 7.97s WALL ( 1126 calls) fft : 0.36s CPU 0.34s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 43.11s CPU 43.97s WALL ( 326424 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 30.94s CPU 31.36s WALL ( 326886 calls) PWSCF : 2m24.46s CPU 2m28.98s WALL This run was terminated on: 5:49: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=