Program PWSCF v.5.4.0 starts on 22Mar2017 at 8: 0:32 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 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 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 26 15 4 2110 917 136 Max 27 16 5 2127 949 149 Sum 1915 1111 313 152453 67285 10177 bravais-lattice index = 14 lattice parameter (alat) = 9.2578 a.u. unit-cell volume = 1547.6580 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.257768 celldm(2)= 1.000000 celldm(3)= 2.252296 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 2.252296 ) 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 0.443991 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) Ga 13.00 69.72300 Ga( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) 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 ) ( 0.7507655 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) 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 ) ( -0.7507655 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) 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 ) ( 0.7507655 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7507655 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1479971), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1479971), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1479971), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1479971), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1479971), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1479971), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1479971), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 152453 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 67285 G-vectors FFT dimensions: ( 45, 45, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 248, 152) NL pseudopotentials 0.70 Mb ( 124, 372) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2114) G-vector shells 0.01 Mb ( 1024) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.30 Mb ( 248, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.73 Mb ( 372, 2, 152) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 125.99138, renormalised to 126.00000 Starting wfc are 174 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 18.7 secs total energy = -943.19554032 Ry Harris-Foulkes estimate = -946.31608811 Ry estimated scf accuracy < 4.34065442 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 4.2 total cpu time spent up to now is 30.7 secs total energy = -944.34915337 Ry Harris-Foulkes estimate = -946.11186918 Ry estimated scf accuracy < 3.50456685 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 37.6 secs total energy = -944.48206455 Ry Harris-Foulkes estimate = -944.68791646 Ry estimated scf accuracy < 0.40398694 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 4.3 total cpu time spent up to now is 51.0 secs total energy = -945.14266452 Ry Harris-Foulkes estimate = -945.24317246 Ry estimated scf accuracy < 0.56504672 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 57.9 secs total energy = -945.02732772 Ry Harris-Foulkes estimate = -945.14806335 Ry estimated scf accuracy < 0.36029227 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 2.1 total cpu time spent up to now is 66.1 secs total energy = -945.07426138 Ry Harris-Foulkes estimate = -945.07578577 Ry estimated scf accuracy < 0.02819093 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.24E-05, avg # of iterations = 7.6 total cpu time spent up to now is 77.4 secs total energy = -945.07273096 Ry Harris-Foulkes estimate = -945.07650225 Ry estimated scf accuracy < 0.02258723 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 2.2 total cpu time spent up to now is 84.8 secs total energy = -945.06807063 Ry Harris-Foulkes estimate = -945.07316960 Ry estimated scf accuracy < 0.01319370 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 6.8 total cpu time spent up to now is 97.3 secs total energy = -945.07033491 Ry Harris-Foulkes estimate = -945.07046814 Ry estimated scf accuracy < 0.00027945 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 5.7 total cpu time spent up to now is 110.4 secs total energy = -945.07048307 Ry Harris-Foulkes estimate = -945.07048467 Ry estimated scf accuracy < 0.00001107 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-09, avg # of iterations = 4.8 total cpu time spent up to now is 120.3 secs total energy = -945.07048657 Ry Harris-Foulkes estimate = -945.07048639 Ry estimated scf accuracy < 0.00001127 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-09, avg # of iterations = 1.0 total cpu time spent up to now is 127.2 secs total energy = -945.07048363 Ry Harris-Foulkes estimate = -945.07048686 Ry estimated scf accuracy < 0.00001260 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-09, avg # of iterations = 1.0 total cpu time spent up to now is 134.1 secs total energy = -945.07048335 Ry Harris-Foulkes estimate = -945.07048401 Ry estimated scf accuracy < 0.00000545 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 141.7 secs total energy = -945.07048354 Ry Harris-Foulkes estimate = -945.07048361 Ry estimated scf accuracy < 0.00000279 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 148.6 secs total energy = -945.07048291 Ry Harris-Foulkes estimate = -945.07048357 Ry estimated scf accuracy < 0.00000250 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 1.0 total cpu time spent up to now is 156.1 secs total energy = -945.07048261 Ry Harris-Foulkes estimate = -945.07048301 Ry estimated scf accuracy < 0.00000094 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 167.4 secs total energy = -945.07048299 Ry Harris-Foulkes estimate = -945.07048301 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 1.4 total cpu time spent up to now is 174.6 secs total energy = -945.07048298 Ry Harris-Foulkes estimate = -945.07048300 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 185.3 secs total energy = -945.07048299 Ry Harris-Foulkes estimate = -945.07048300 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 1.0 total cpu time spent up to now is 192.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8403 PWs) bands (ev): -17.1318 -17.1318 -16.9354 -16.9354 -16.9352 -16.9352 -14.6835 -14.6835 -14.6830 -14.6830 -14.4944 -14.4944 -14.4351 -14.4351 -14.4339 -14.4339 -14.4126 -14.4126 -14.3864 -14.3864 -14.3855 -14.3855 -14.3048 -14.3048 -9.4355 -9.4355 -9.4350 -9.4350 -9.3395 -9.3395 -9.3273 -9.3273 -9.3093 -9.3093 -9.3031 -9.3031 -9.0005 -9.0005 -8.9969 -8.9969 -8.9209 -8.9209 -8.9065 -8.9065 -8.9052 -8.9052 -8.8802 -8.8802 -8.8684 -8.8684 -8.8564 -8.8564 -8.8373 -8.8373 -5.9354 -5.9354 -4.7993 -4.7993 -4.7942 -4.7942 -2.8393 -2.8393 -2.8353 -2.8353 -2.1646 -2.1646 -2.0226 -2.0226 -2.0083 -2.0083 -1.7473 -1.7473 -1.7315 -1.7315 -1.7124 -1.7124 -1.3731 -1.3731 0.4602 0.4602 0.4625 0.4625 0.6438 0.6438 0.6457 0.6457 0.7344 0.7344 0.9198 0.9198 0.9962 0.9962 1.3065 1.3065 1.3122 1.3122 1.6247 1.6247 1.6381 1.6381 1.9010 1.9010 2.0773 2.0773 2.1293 2.1293 2.1427 2.1427 2.3272 2.3272 2.4458 2.4458 2.4485 2.4485 2.4621 2.4621 2.9252 2.9252 2.9254 2.9254 3.2192 3.2192 3.2825 3.2825 3.2876 3.2876 8.2297 8.2297 9.9382 9.9382 9.9385 9.9385 12.1036 12.1036 12.1158 12.1158 12.4944 12.4944 12.8552 12.8552 12.8794 12.8794 13.0676 13.0676 13.1130 13.1130 13.8942 13.8942 14.2310 14.2310 14.4466 14.4467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1480 ( 8422 PWs) bands (ev): -17.1036 -17.1034 -17.0284 -17.0282 -16.8694 -16.8692 -14.7548 -14.7546 -14.5874 -14.5870 -14.5177 -14.5175 -14.4360 -14.4352 -14.4268 -14.4260 -14.4168 -14.4166 -14.4081 -14.4075 -14.3542 -14.3538 -14.3206 -14.3204 -9.4750 -9.4747 -9.3769 -9.3768 -9.3445 -9.3370 -9.3344 -9.3243 -9.3209 -9.3173 -9.3073 -9.3067 -9.0214 -9.0200 -8.9574 -8.9523 -8.9217 -8.9188 -8.9115 -8.9108 -8.9035 -8.9030 -8.8986 -8.8943 -8.8785 -8.8698 -8.8631 -8.8497 -8.8438 -8.8366 -5.7881 -5.7855 -5.3817 -5.3773 -4.1518 -4.1469 -3.3738 -3.3689 -2.4632 -2.4627 -2.2485 -2.2454 -2.0475 -2.0382 -1.8982 -1.8892 -1.8553 -1.8461 -1.7604 -1.7580 -1.5900 -1.5760 -1.4396 -1.4311 0.2375 0.2383 0.4843 0.4848 0.6879 0.6920 0.7433 0.7462 0.8151 0.8164 0.8767 0.8776 1.1191 1.1231 1.3174 1.3191 1.3332 1.3385 1.4978 1.5000 1.7962 1.7996 1.8862 1.9004 2.0068 2.0111 2.0240 2.0337 2.0898 2.1043 2.3755 2.3803 2.4220 2.4294 2.4468 2.4468 2.5044 2.5085 2.6933 2.6985 3.1465 3.1498 3.2146 3.2164 3.2251 3.2287 3.3137 3.3180 8.4929 8.4933 9.1497 9.1503 10.5384 10.5402 11.9068 11.9194 12.3673 12.4141 12.4583 12.4768 12.5317 12.5444 12.7108 12.7381 13.3471 13.4034 13.5106 13.5156 13.7742 13.7939 13.9818 13.9924 14.3077 14.3088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 8401 PWs) bands (ev): -17.0733 -17.0731 -16.9153 -16.9150 -16.9028 -16.9026 -14.7005 -14.6993 -14.6716 -14.6694 -14.5140 -14.5127 -14.4844 -14.4838 -14.4534 -14.4519 -14.4339 -14.4310 -14.4289 -14.4260 -14.3922 -14.3909 -14.3286 -14.3285 -9.4848 -9.4605 -9.4545 -9.3907 -9.3763 -9.3605 -9.3530 -9.3367 -9.3199 -9.3152 -9.3088 -9.3036 -9.0678 -9.0053 -8.9916 -8.9747 -8.9549 -8.9427 -8.9260 -8.9159 -8.9061 -8.8991 -8.8922 -8.8850 -8.8768 -8.8740 -8.8672 -8.8603 -8.8492 -8.8465 -5.6054 -5.6050 -4.8215 -4.8204 -4.5284 -4.5275 -3.1025 -3.0973 -2.8473 -2.8367 -2.0998 -2.0855 -1.9980 -1.9950 -1.9176 -1.9043 -1.8430 -1.8328 -1.7262 -1.7162 -1.5599 -1.5488 -1.3640 -1.3526 0.2698 0.2738 0.3802 0.3834 0.4795 0.4853 0.5770 0.5790 0.7649 0.7669 0.8561 0.8626 1.0341 1.0393 1.3206 1.3249 1.3697 1.3718 1.5460 1.5563 1.6441 1.6527 1.7455 1.7488 1.9116 1.9133 1.9965 2.0013 2.0339 2.0448 2.4273 2.4302 2.5608 2.5621 2.6143 2.6160 2.6728 2.6736 2.8754 2.8806 2.9428 2.9444 3.2067 3.2083 3.2694 3.2718 3.3300 3.3322 8.7898 8.7902 10.0168 10.0204 10.1750 10.1773 12.0024 12.0103 12.1949 12.2336 12.4228 12.4415 12.7385 12.7420 12.7745 12.7840 13.1288 13.1606 13.2135 13.2430 13.7471 13.7602 13.9411 13.9466 14.3078 14.3147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1480 ( 8408 PWs) bands (ev): -17.0494 -17.0492 -16.9861 -16.9858 -16.8553 -16.8552 -14.7352 -14.7346 -14.6119 -14.6116 -14.5508 -14.5502 -14.4854 -14.4841 -14.4431 -14.4430 -14.4346 -14.4336 -14.4298 -14.4279 -14.3686 -14.3675 -14.3454 -14.3448 -9.4880 -9.4840 -9.4216 -9.3859 -9.3830 -9.3710 -9.3399 -9.3344 -9.3252 -9.3203 -9.3093 -9.2998 -9.0616 -9.0239 -8.9793 -8.9719 -8.9519 -8.9453 -8.9230 -8.9149 -8.9101 -8.8996 -8.8941 -8.8928 -8.8806 -8.8708 -8.8661 -8.8625 -8.8470 -8.8436 -5.4946 -5.4923 -5.1812 -5.1778 -4.0818 -4.0780 -3.4919 -3.4857 -2.5857 -2.5743 -2.3079 -2.2942 -1.9187 -1.9097 -1.8704 -1.8601 -1.7734 -1.7620 -1.7182 -1.7115 -1.5992 -1.5917 -1.3952 -1.3836 0.2033 0.2100 0.2402 0.2421 0.6411 0.6459 0.7087 0.7125 0.7611 0.7634 0.8283 0.8335 1.1519 1.1566 1.2130 1.2146 1.3797 1.3819 1.5208 1.5235 1.6021 1.6043 1.7588 1.7665 1.9314 1.9393 1.9809 1.9869 2.0087 2.0123 2.4699 2.4736 2.4846 2.4919 2.5767 2.5777 2.6634 2.6683 2.8823 2.8874 3.0325 3.0386 3.2210 3.2269 3.2439 3.2473 3.3193 3.3230 8.9984 8.9991 9.4731 9.4742 10.5236 10.5244 12.0794 12.0818 12.1776 12.2022 12.3496 12.3661 12.6598 12.6853 12.7729 12.7881 13.2412 13.2453 13.4113 13.4360 13.6259 13.6474 13.9515 13.9609 14.0428 14.0607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 8428 PWs) bands (ev): -16.9589 -16.9587 -16.8819 -16.8817 -16.8588 -16.8585 -14.7365 -14.7349 -14.6857 -14.6835 -14.5992 -14.5978 -14.5459 -14.5447 -14.4699 -14.4678 -14.4635 -14.4611 -14.4338 -14.4314 -14.4000 -14.3991 -14.3781 -14.3776 -9.5201 -9.5052 -9.4828 -9.4624 -9.4189 -9.3816 -9.3533 -9.3456 -9.3334 -9.3179 -9.3175 -9.3157 -9.0906 -9.0476 -9.0171 -9.0064 -8.9755 -8.9593 -8.9230 -8.9217 -8.9124 -8.9056 -8.8963 -8.8932 -8.8858 -8.8762 -8.8741 -8.8687 -8.8530 -8.8474 -4.9364 -4.9355 -4.8704 -4.8698 -4.0236 -4.0229 -3.5928 -3.5900 -2.8194 -2.8142 -2.3515 -2.3496 -1.9827 -1.9704 -1.8313 -1.8256 -1.7987 -1.7872 -1.5541 -1.5497 -1.4363 -1.4277 -1.1946 -1.1877 0.0102 0.0129 0.2693 0.2719 0.3142 0.3153 0.6014 0.6030 0.6255 0.6311 0.8332 0.8363 1.0559 1.0575 1.2424 1.2483 1.2919 1.2944 1.4188 1.4209 1.5280 1.5287 1.5784 1.5833 1.7448 1.7534 1.8664 1.8684 1.9558 1.9570 2.4998 2.5014 2.6938 2.6964 2.7814 2.7864 2.8667 2.8680 3.0112 3.0123 3.0328 3.0345 3.2136 3.2152 3.3253 3.3257 3.3692 3.3715 9.7941 9.7957 10.0856 10.0865 10.4594 10.4620 11.8103 11.8174 12.2709 12.3102 12.5686 12.5776 12.7346 12.7578 13.0162 13.0295 13.0659 13.0863 13.2986 13.3238 13.6116 13.6626 13.7128 13.7156 13.9576 13.9807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1480 ( 8405 PWs) bands (ev): -16.9508 -16.9507 -16.9028 -16.9026 -16.8460 -16.8457 -14.7242 -14.7238 -14.6891 -14.6876 -14.6233 -14.6200 -14.5291 -14.5272 -14.4696 -14.4688 -14.4630 -14.4626 -14.4371 -14.4356 -14.3958 -14.3952 -14.3795 -14.3789 -9.5238 -9.4999 -9.4759 -9.4599 -9.4319 -9.3958 -9.3462 -9.3386 -9.3287 -9.3216 -9.3175 -9.3133 -9.0802 -9.0430 -9.0387 -9.0180 -8.9634 -8.9464 -8.9263 -8.9218 -8.9103 -8.9077 -8.9010 -8.8959 -8.8826 -8.8776 -8.8738 -8.8605 -8.8565 -8.8500 -4.9549 -4.9534 -4.8656 -4.8624 -3.8977 -3.8974 -3.7351 -3.7320 -2.7303 -2.7241 -2.4989 -2.4905 -1.8984 -1.8911 -1.8308 -1.8203 -1.7682 -1.7639 -1.5661 -1.5623 -1.3518 -1.3483 -1.2899 -1.2804 0.0104 0.0154 0.2660 0.2688 0.3396 0.3442 0.4901 0.4982 0.6833 0.6860 0.8480 0.8503 1.0414 1.0469 1.1865 1.1943 1.3360 1.3420 1.4923 1.4966 1.5522 1.5560 1.5874 1.5899 1.6654 1.6697 1.8673 1.8719 1.9456 1.9512 2.5262 2.5298 2.6236 2.6252 2.7745 2.7778 2.9542 2.9564 2.9727 2.9765 3.0789 3.0809 3.2130 3.2179 3.3113 3.3159 3.3430 3.3469 9.8535 9.8564 10.0100 10.0105 10.4590 10.4610 11.8070 11.8142 12.1745 12.2131 12.7444 12.7697 12.8082 12.8438 12.9570 12.9826 13.0769 13.0934 13.3625 13.3935 13.4310 13.4757 13.7693 13.7790 13.8779 13.8888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 8426 PWs) bands (ev): -16.9841 -16.9838 -16.8864 -16.8860 -16.8675 -16.8670 -14.7248 -14.7231 -14.6733 -14.6707 -14.5882 -14.5874 -14.5356 -14.5350 -14.4648 -14.4643 -14.4521 -14.4515 -14.4392 -14.4370 -14.4103 -14.4088 -14.3628 -14.3627 -9.5176 -9.4947 -9.4735 -9.4316 -9.4251 -9.3599 -9.3477 -9.3451 -9.3447 -9.3328 -9.3107 -9.3091 -9.1015 -9.0232 -9.0193 -9.0022 -8.9622 -8.9507 -8.9285 -8.9223 -8.9132 -8.9054 -8.9044 -8.8962 -8.8856 -8.8790 -8.8767 -8.8618 -8.8521 -8.8456 -5.0765 -5.0752 -4.8673 -4.8663 -4.0928 -4.0925 -3.4467 -3.4465 -2.8940 -2.8861 -2.4257 -2.4236 -1.9975 -1.9834 -1.7727 -1.7650 -1.7146 -1.7065 -1.5860 -1.5759 -1.4405 -1.4327 -1.3100 -1.3048 0.0671 0.0691 0.2879 0.2902 0.4324 0.4386 0.5329 0.5357 0.7318 0.7374 0.9033 0.9071 0.9204 0.9237 1.2317 1.2384 1.2725 1.2754 1.4764 1.4791 1.5727 1.5754 1.6400 1.6408 1.7854 1.7931 1.8995 1.9020 1.9498 1.9521 2.5565 2.5591 2.6859 2.6881 2.6922 2.6982 2.8216 2.8222 2.9640 2.9653 3.0374 3.0375 3.2146 3.2160 3.2517 3.2568 3.3646 3.3647 9.5677 9.5691 10.1272 10.1322 10.3904 10.3944 11.9955 12.0084 12.1213 12.1220 12.4723 12.4882 12.6238 12.6327 13.0391 13.0647 13.2556 13.2640 13.3717 13.3871 13.3946 13.4043 13.7717 13.7859 14.0738 14.0792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.1480 ( 8420 PWs) bands (ev): -16.9691 -16.9687 -16.9251 -16.9248 -16.8436 -16.8434 -14.7236 -14.7223 -14.6599 -14.6570 -14.6161 -14.6139 -14.5218 -14.5203 -14.4729 -14.4715 -14.4493 -14.4474 -14.4443 -14.4438 -14.3930 -14.3921 -14.3715 -14.3710 -9.5174 -9.4853 -9.4719 -9.4481 -9.4297 -9.3684 -9.3464 -9.3397 -9.3333 -9.3272 -9.3142 -9.3083 -9.0964 -9.0555 -9.0002 -8.9972 -8.9631 -8.9555 -8.9258 -8.9187 -8.9096 -8.9073 -8.9015 -8.8943 -8.8919 -8.8804 -8.8728 -8.8663 -8.8492 -8.8461 -5.0428 -5.0410 -4.9390 -4.9371 -3.9344 -3.9324 -3.6232 -3.6205 -2.7783 -2.7693 -2.5527 -2.5443 -1.9045 -1.8942 -1.8202 -1.8083 -1.6516 -1.6413 -1.5974 -1.5882 -1.4418 -1.4384 -1.3440 -1.3397 0.0834 0.0880 0.2740 0.2790 0.4094 0.4123 0.6316 0.6351 0.6832 0.6861 0.7514 0.7542 1.0594 1.0668 1.1818 1.1904 1.3486 1.3542 1.4475 1.4487 1.5057 1.5098 1.6882 1.6884 1.8165 1.8187 1.9092 1.9100 1.9278 1.9294 2.5363 2.5393 2.5807 2.5840 2.7658 2.7714 2.8189 2.8250 3.0100 3.0139 3.0802 3.0843 3.2059 3.2082 3.2164 3.2196 3.3550 3.3575 9.6726 9.6745 9.9372 9.9406 10.4540 10.4567 11.9853 11.9976 12.1186 12.1239 12.4945 12.5047 12.7611 12.7711 12.9582 12.9754 13.1229 13.1471 13.3578 13.3948 13.5739 13.6088 13.7940 13.8023 13.9566 13.9660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 8444 PWs) bands (ev): -16.9090 -16.9087 -16.8683 -16.8682 -16.8604 -16.8600 -14.7291 -14.7263 -14.7204 -14.7189 -14.6255 -14.6240 -14.5493 -14.5492 -14.4730 -14.4724 -14.4700 -14.4681 -14.4274 -14.4268 -14.4115 -14.4111 -14.4011 -14.4010 -9.5299 -9.5119 -9.4974 -9.4752 -9.4339 -9.3838 -9.3533 -9.3523 -9.3373 -9.3277 -9.3178 -9.3172 -9.1092 -9.0548 -9.0355 -9.0039 -8.9674 -8.9584 -8.9268 -8.9252 -8.9188 -8.9133 -8.9000 -8.8930 -8.8911 -8.8841 -8.8802 -8.8640 -8.8510 -8.8505 -4.9022 -4.9019 -4.5273 -4.5267 -3.8685 -3.8676 -3.6606 -3.6586 -2.9082 -2.9056 -2.8580 -2.8553 -1.8754 -1.8699 -1.7243 -1.7193 -1.6870 -1.6865 -1.5445 -1.5439 -1.5059 -1.5042 -1.0948 -1.0904 0.1279 0.1300 0.3173 0.3178 0.3815 0.3821 0.4995 0.5006 0.5672 0.5708 0.6601 0.6613 1.0740 1.0750 1.1865 1.1881 1.2970 1.2974 1.3857 1.3863 1.5272 1.5277 1.5335 1.5340 1.6594 1.6598 1.8836 1.8850 1.9303 1.9314 2.5929 2.5944 2.7302 2.7311 2.7435 2.7456 2.8968 2.9008 3.0796 3.0812 3.0948 3.0954 3.1921 3.1958 3.2696 3.2698 3.3851 3.3857 10.1430 10.1459 10.2029 10.2075 10.4363 10.4418 11.9533 11.9582 12.2660 12.2792 12.3805 12.3823 12.8256 12.8296 12.9193 12.9213 13.1240 13.1362 13.4410 13.4492 13.5717 13.5788 13.7231 13.7433 13.9821 13.9876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1480 ( 8446 PWs) bands (ev): -16.9084 -16.9080 -16.8690 -16.8689 -16.8605 -16.8601 -14.7521 -14.7509 -14.6834 -14.6806 -14.6429 -14.6400 -14.5366 -14.5353 -14.4946 -14.4931 -14.4566 -14.4555 -14.4286 -14.4284 -14.4199 -14.4196 -14.3935 -14.3933 -9.5327 -9.5061 -9.4983 -9.4785 -9.4297 -9.3933 -9.3507 -9.3465 -9.3392 -9.3314 -9.3174 -9.3113 -9.1051 -9.0797 -9.0143 -9.0032 -8.9681 -8.9630 -8.9255 -8.9196 -8.9128 -8.9083 -8.9021 -8.9006 -8.8955 -8.8910 -8.8760 -8.8685 -8.8500 -8.8476 -4.8291 -4.8281 -4.6413 -4.6407 -3.7918 -3.7908 -3.6842 -3.6816 -2.9225 -2.9207 -2.8672 -2.8631 -1.8658 -1.8626 -1.7870 -1.7803 -1.6549 -1.6508 -1.5567 -1.5539 -1.3802 -1.3698 -1.1798 -1.1721 0.1404 0.1434 0.2821 0.2834 0.3474 0.3481 0.5074 0.5110 0.5801 0.5836 0.7213 0.7249 0.9810 0.9850 1.1845 1.1873 1.2444 1.2482 1.4370 1.4390 1.5440 1.5468 1.5679 1.5716 1.7231 1.7258 1.8490 1.8508 1.9259 1.9288 2.5612 2.5643 2.6413 2.6438 2.8041 2.8092 2.9691 2.9717 3.0277 3.0301 3.1233 3.1270 3.2035 3.2064 3.2756 3.2792 3.3499 3.3527 10.1350 10.1376 10.1716 10.1760 10.4774 10.4822 11.9312 11.9331 12.2908 12.3075 12.4010 12.4084 12.6418 12.6571 13.1030 13.1125 13.1469 13.1573 13.4254 13.4366 13.5383 13.5636 13.6699 13.6881 13.9761 13.9866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1480 ( 8408 PWs) bands (ev): -17.0496 -17.0494 -16.9858 -16.9855 -16.8554 -16.8553 -14.7338 -14.7332 -14.6185 -14.6178 -14.5470 -14.5461 -14.4767 -14.4750 -14.4471 -14.4442 -14.4363 -14.4350 -14.4316 -14.4295 -14.3777 -14.3776 -14.3378 -14.3375 -9.4909 -9.4817 -9.4186 -9.3895 -9.3841 -9.3677 -9.3441 -9.3359 -9.3228 -9.3212 -9.3072 -9.2982 -9.0587 -9.0308 -8.9762 -8.9671 -8.9588 -8.9375 -8.9299 -8.9150 -8.9073 -8.9013 -8.8955 -8.8894 -8.8806 -8.8707 -8.8626 -8.8617 -8.8493 -8.8469 -5.4950 -5.4927 -5.1784 -5.1746 -4.0975 -4.0929 -3.4681 -3.4641 -2.5994 -2.5879 -2.3119 -2.3004 -1.9336 -1.9259 -1.8344 -1.8235 -1.7719 -1.7601 -1.7570 -1.7462 -1.5051 -1.4968 -1.4699 -1.4580 0.1853 0.1889 0.2852 0.2886 0.6030 0.6044 0.6924 0.6950 0.7730 0.7780 0.8898 0.8956 1.0379 1.0433 1.3119 1.3151 1.4100 1.4123 1.4749 1.4791 1.5607 1.5621 1.7539 1.7602 1.9485 1.9500 1.9731 1.9839 2.0318 2.0417 2.4265 2.4321 2.5349 2.5404 2.5849 2.5866 2.7259 2.7348 2.7860 2.7925 3.0673 3.0714 3.1918 3.1929 3.2304 3.2326 3.3463 3.3509 8.9788 8.9798 9.5163 9.5176 10.4876 10.4894 11.9823 11.9843 12.2982 12.3350 12.4439 12.4588 12.5607 12.5763 12.8415 12.8627 13.0451 13.0663 13.4790 13.5027 13.6429 13.6828 14.0266 14.0492 14.1245 14.1253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1480 ( 8405 PWs) bands (ev): -16.9506 -16.9504 -16.9034 -16.9031 -16.8457 -16.8454 -14.7413 -14.7406 -14.6562 -14.6531 -14.6346 -14.6316 -14.5308 -14.5289 -14.4741 -14.4713 -14.4628 -14.4623 -14.4413 -14.4400 -14.4028 -14.4024 -14.3684 -14.3678 -9.5238 -9.5010 -9.4762 -9.4541 -9.4348 -9.3997 -9.3492 -9.3337 -9.3314 -9.3209 -9.3176 -9.3100 -9.0786 -9.0480 -9.0361 -9.0162 -8.9679 -8.9478 -8.9275 -8.9171 -8.9133 -8.9057 -8.8966 -8.8949 -8.8858 -8.8787 -8.8659 -8.8624 -8.8609 -8.8509 -4.9568 -4.9561 -4.8599 -4.8590 -3.9421 -3.9402 -3.6803 -3.6794 -2.7516 -2.7436 -2.5004 -2.4930 -1.8879 -1.8752 -1.8464 -1.8346 -1.7176 -1.7116 -1.5651 -1.5580 -1.4653 -1.4548 -1.2233 -1.2209 0.0297 0.0342 0.2754 0.2775 0.3864 0.3904 0.4433 0.4467 0.7236 0.7305 0.8330 0.8351 0.9203 0.9257 1.2058 1.2161 1.3641 1.3698 1.4480 1.4511 1.5375 1.5387 1.6229 1.6293 1.7487 1.7532 1.8251 1.8321 1.9587 1.9630 2.5085 2.5113 2.6738 2.6764 2.7744 2.7760 2.9167 2.9191 2.9833 2.9859 3.0969 3.0987 3.1577 3.1585 3.3160 3.3182 3.3669 3.3718 9.8277 9.8309 10.0602 10.0643 10.4380 10.4404 11.7786 11.7868 12.2367 12.2686 12.6370 12.6414 12.7592 12.7800 12.9627 12.9659 13.1162 13.1415 13.4405 13.4684 13.6017 13.6145 13.7966 13.8064 13.8702 13.8823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5657 ev ! total energy = -945.07048299 Ry Harris-Foulkes estimate = -945.07048299 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -582.40642524 Ry hartree contribution = 380.29061006 Ry xc contribution = -235.61495494 Ry ewald contribution = -507.33971286 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file GaPO4.save init_run : 7.52s CPU 4.14s WALL ( 1 calls) electrons : 286.10s CPU 185.48s WALL ( 1 calls) Called by init_run: wfcinit : 6.07s CPU 3.30s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 226.82s CPU 154.29s WALL ( 20 calls) sum_band : 49.77s CPU 26.20s WALL ( 20 calls) v_of_rho : 0.67s CPU 0.34s WALL ( 21 calls) v_h : 0.12s CPU 0.06s WALL ( 21 calls) v_xc : 0.55s CPU 0.28s WALL ( 21 calls) newd : 8.44s CPU 4.40s WALL ( 21 calls) mix_rho : 0.38s CPU 0.20s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.23s WALL ( 492 calls) cegterg : 221.26s CPU 151.28s WALL ( 240 calls) Called by sum_band: sum_band:bec : 7.16s CPU 3.63s WALL ( 240 calls) addusdens : 2.57s CPU 1.61s WALL ( 20 calls) Called by *egterg: h_psi : 152.55s CPU 92.67s WALL ( 956 calls) s_psi : 13.12s CPU 8.91s WALL ( 956 calls) g_psi : 0.11s CPU 0.08s WALL ( 704 calls) cdiaghg : 41.70s CPU 37.90s WALL ( 944 calls) cegterg:over : 5.38s CPU 5.34s WALL ( 704 calls) cegterg:upda : 5.36s CPU 3.76s WALL ( 704 calls) cegterg:last : 1.55s CPU 1.48s WALL ( 240 calls) cdiaghg:chol : 1.90s CPU 1.85s WALL ( 944 calls) cdiaghg:inve : 1.46s CPU 1.36s WALL ( 944 calls) cdiaghg:para : 3.02s CPU 2.90s WALL ( 1888 calls) Called by h_psi: h_psi:vloc : 126.45s CPU 75.66s WALL ( 956 calls) h_psi:vnl : 25.89s CPU 16.88s WALL ( 956 calls) add_vuspsi : 14.10s CPU 9.09s WALL ( 956 calls) General routines calbec : 18.37s CPU 11.17s WALL ( 1196 calls) fft : 1.44s CPU 0.77s WALL ( 635 calls) ffts : 0.23s CPU 0.13s WALL ( 164 calls) fftw : 152.46s CPU 88.83s WALL ( 437452 calls) interpolate : 0.42s CPU 0.22s WALL ( 164 calls) Parallel routines fft_scatter : 97.72s CPU 59.71s WALL ( 438251 calls) PWSCF : 4m59.68s CPU 3m17.34s WALL This run was terminated on: 8: 3:49 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=