Program PWSCF v.5.3.0 (svn rev. 11974) starts on 25Nov2016 at 11: 5:41 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 32 9 4929 1139 171 Max 88 33 10 4934 1159 178 Sum 5621 2109 593 315601 73447 11075 bravais-lattice index = 14 lattice parameter (alat) = 12.7500 a.u. unit-cell volume = 2072.6627 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 41.0000 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)= 12.749981 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ba read from file: /home/autes/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 PseudoPot. # 3 for Pt read from file: /home/autes/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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 315601 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 73447 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 296, 116) NL pseudopotentials 0.75 Mb ( 148, 332) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4932) G-vector shells 0.01 Mb ( 1101) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 296, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.18 Mb ( 332, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 95.92834, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 91.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 2.5 total cpu time spent up to now is 33.0 secs total energy = -559.50813490 Ry Harris-Foulkes estimate = -559.91046136 Ry estimated scf accuracy < 0.59630012 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 3.3 total cpu time spent up to now is 43.5 secs total energy = -559.49442949 Ry Harris-Foulkes estimate = -560.13351667 Ry estimated scf accuracy < 1.51570917 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 2.9 total cpu time spent up to now is 56.5 secs total energy = -559.77236063 Ry Harris-Foulkes estimate = -559.77652084 Ry estimated scf accuracy < 0.01254182 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 6.9 total cpu time spent up to now is 75.7 secs total energy = -559.78206382 Ry Harris-Foulkes estimate = -559.78304378 Ry estimated scf accuracy < 0.00252473 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 2.1 total cpu time spent up to now is 86.9 secs total energy = -559.78237139 Ry Harris-Foulkes estimate = -559.78245128 Ry estimated scf accuracy < 0.00020725 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 97.6 secs total energy = -559.78243660 Ry Harris-Foulkes estimate = -559.78244512 Ry estimated scf accuracy < 0.00003045 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 2.1 total cpu time spent up to now is 109.3 secs total energy = -559.78244165 Ry Harris-Foulkes estimate = -559.78244200 Ry estimated scf accuracy < 0.00000146 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 3.5 total cpu time spent up to now is 123.1 secs total energy = -559.78244220 Ry Harris-Foulkes estimate = -559.78244226 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 130.5 secs total energy = -559.78244225 Ry Harris-Foulkes estimate = -559.78244225 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 4.0 total cpu time spent up to now is 146.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9093 PWs) bands (ev): -17.6075 -17.6075 -17.5303 -17.5303 -17.5303 -17.5303 -17.5302 -17.5302 -4.3606 -4.3606 -4.3606 -4.3606 -4.3559 -4.3559 -4.1282 -4.1282 -2.5532 -2.5532 -2.5532 -2.5532 -2.5193 -2.5193 -2.3260 -2.3260 -2.3260 -2.3260 -2.2019 -2.2019 -2.0884 -2.0884 -2.0884 -2.0884 0.2844 0.2844 1.5451 1.5451 1.5547 1.5547 1.5547 1.5547 5.1097 5.1097 5.1097 5.1097 5.3852 5.3852 5.5439 5.5439 5.5439 5.5439 6.1332 6.1332 6.2893 6.2893 6.2893 6.2893 6.4078 6.4078 6.5008 6.5008 6.5673 6.5673 6.5673 6.5673 7.1485 7.1485 7.1485 7.1485 7.3629 7.3629 7.3966 7.3966 7.3966 7.3966 7.6043 7.6043 7.6043 7.6043 7.7439 7.7439 8.2112 8.2112 8.2112 8.2112 8.3264 8.3264 9.1429 9.1429 9.2036 9.2036 9.2237 9.2237 9.2237 9.2237 9.9558 9.9558 9.9558 9.9558 11.1876 11.1876 11.1876 11.1876 11.2546 11.2546 11.6181 11.6181 11.7796 11.7796 11.7796 11.7796 12.4913 12.4913 13.2216 13.2219 13.3145 13.3145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 9158 PWs) bands (ev): -17.5986 -17.5986 -17.5501 -17.5501 -17.5278 -17.5277 -17.5217 -17.5217 -4.3826 -4.3759 -4.3706 -4.3629 -4.3171 -4.3094 -4.1637 -4.1632 -2.6150 -2.5840 -2.5653 -2.5064 -2.5002 -2.4074 -2.3956 -2.3458 -2.3101 -2.2500 -2.2074 -2.1953 -2.1804 -2.1502 -2.0983 -2.0913 0.5113 0.5118 1.3100 1.3109 1.5754 1.5850 1.6648 1.6813 4.9772 5.0890 5.1299 5.2459 5.3141 5.4288 5.5012 5.5202 5.5787 5.6914 5.9240 6.0987 6.1384 6.2341 6.2928 6.2958 6.3969 6.4034 6.4187 6.5298 6.5322 6.5587 6.5766 6.7528 7.0735 7.1230 7.1523 7.2762 7.2921 7.2949 7.3558 7.4232 7.4385 7.5115 7.5611 7.6432 7.6896 7.7324 7.7328 7.7616 7.8496 7.9409 8.0255 8.2734 8.7107 8.7230 8.8679 8.8767 9.1444 9.2073 9.2931 9.4205 9.4298 9.5509 9.6122 9.7736 9.9934 10.0827 11.0184 11.1182 11.1686 11.1950 11.3221 11.4894 11.5373 11.5932 11.6552 11.6704 11.8871 11.9461 12.6649 12.6794 13.0484 13.0974 13.2855 13.3076 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 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 9122 PWs) bands (ev): -17.5762 -17.5762 -17.5762 -17.5762 -17.5229 -17.5229 -17.5227 -17.5227 -4.3849 -4.3849 -4.3724 -4.3724 -4.2432 -4.2432 -4.2397 -4.2397 -2.6047 -2.6047 -2.5579 -2.5579 -2.4138 -2.4138 -2.3555 -2.3555 -2.2769 -2.2769 -2.2588 -2.2588 -2.1458 -2.1458 -2.1266 -2.1266 0.9511 0.9511 0.9512 0.9512 1.6427 1.6427 1.6608 1.6608 5.0307 5.0307 5.2199 5.2199 5.3138 5.3138 5.4949 5.4949 5.6522 5.6522 5.9717 5.9717 6.1813 6.1813 6.2302 6.2302 6.3376 6.3376 6.5129 6.5129 6.5332 6.5332 6.6842 6.6842 7.1569 7.1569 7.2545 7.2545 7.2590 7.2590 7.3731 7.3731 7.3900 7.3900 7.6334 7.6334 7.6775 7.6775 7.7914 7.7914 7.9449 7.9449 8.0715 8.0715 8.8197 8.8197 8.8257 8.8257 9.1252 9.1252 9.2758 9.2758 9.4599 9.4599 9.5820 9.5820 10.7014 10.7014 10.8781 10.8781 11.2719 11.2719 11.3369 11.3369 11.4699 11.4699 11.4714 11.4714 12.5055 12.5055 12.5207 12.5207 13.0426 13.0427 13.1056 13.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 9182 PWs) bands (ev): -17.5910 -17.5910 -17.5547 -17.5547 -17.5307 -17.5307 -17.5217 -17.5216 -4.3835 -4.3775 -4.3605 -4.3499 -4.3166 -4.3031 -4.1952 -4.1941 -2.6106 -2.5925 -2.5821 -2.4835 -2.4760 -2.4383 -2.3824 -2.3421 -2.3225 -2.2859 -2.2492 -2.2229 -2.1971 -2.1217 -2.0835 -2.0672 0.6934 0.6966 1.2883 1.2997 1.5105 1.5278 1.6695 1.6865 5.0330 5.0984 5.1983 5.2693 5.3170 5.4419 5.4682 5.5627 5.6040 5.7389 5.8975 5.9796 6.0792 6.1683 6.2173 6.3046 6.3213 6.4245 6.4548 6.4759 6.5466 6.5820 6.6729 6.7498 6.9296 7.0953 7.1036 7.2212 7.2298 7.3424 7.3606 7.4280 7.4773 7.5216 7.5567 7.6085 7.6411 7.6962 7.7371 7.7597 7.8911 8.0146 8.0357 8.1173 8.6155 8.6520 8.8502 8.9462 9.0193 9.0500 9.2129 9.3577 9.4978 9.6213 9.6488 9.7591 10.2167 10.3270 11.0966 11.1574 11.3372 11.3842 11.4140 11.4471 11.5350 11.5611 11.7448 11.8629 11.9224 11.9773 12.7583 12.7672 12.9923 13.0325 13.2581 13.3466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 9206 PWs) bands (ev): -17.5724 -17.5724 -17.5723 -17.5723 -17.5267 -17.5267 -17.5265 -17.5265 -4.3730 -4.3730 -4.3618 -4.3618 -4.2645 -4.2645 -4.2584 -4.2584 -2.5998 -2.5998 -2.5355 -2.5355 -2.4583 -2.4583 -2.3712 -2.3712 -2.3276 -2.3276 -2.2629 -2.2629 -2.1291 -2.1291 -2.0692 -2.0692 1.0515 1.0515 1.0617 1.0617 1.5815 1.5815 1.5994 1.5994 5.1294 5.1294 5.2830 5.2830 5.3418 5.3418 5.5634 5.5634 5.6417 5.6417 5.9581 5.9581 6.0564 6.0564 6.2099 6.2099 6.3248 6.3248 6.4946 6.4946 6.5680 6.5680 6.6787 6.6787 7.0173 7.0173 7.1343 7.1343 7.2419 7.2419 7.3544 7.3544 7.4440 7.4440 7.5739 7.5739 7.6514 7.6514 7.7421 7.7421 7.9834 7.9834 8.0924 8.0924 8.7734 8.7734 8.7966 8.7966 9.0118 9.0118 9.0822 9.0822 9.4386 9.4386 9.5635 9.5635 10.9312 10.9312 11.0699 11.0699 11.4805 11.4805 11.5584 11.5584 11.7441 11.7441 11.8744 11.8744 12.3886 12.3886 12.4296 12.4296 13.1167 13.1167 13.1909 13.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 9220 PWs) bands (ev): -17.5677 -17.5677 -17.5677 -17.5677 -17.5312 -17.5312 -17.5312 -17.5312 -4.3493 -4.3493 -4.3493 -4.3493 -4.2883 -4.2883 -4.2883 -4.2883 -2.5580 -2.5580 -2.5580 -2.5580 -2.4509 -2.4509 -2.4509 -2.4509 -2.3090 -2.3090 -2.3090 -2.3090 -2.0656 -2.0656 -2.0656 -2.0656 1.1994 1.1994 1.1994 1.1994 1.4941 1.4941 1.4941 1.4941 5.2234 5.2234 5.2234 5.2234 5.5008 5.5008 5.5008 5.5008 5.8483 5.8483 5.8483 5.8483 6.0563 6.0563 6.0563 6.0563 6.3890 6.3890 6.3890 6.3890 6.6915 6.6915 6.6915 6.6915 6.9544 6.9544 6.9544 6.9544 7.2839 7.2839 7.2839 7.2839 7.5142 7.5142 7.5142 7.5142 7.6097 7.6097 7.6097 7.6097 8.0134 8.0134 8.0134 8.0134 8.6781 8.6781 8.6781 8.6781 9.1683 9.1683 9.1683 9.1683 9.3652 9.3652 9.3652 9.3652 11.0582 11.0582 11.0582 11.0582 11.9995 11.9995 11.9995 11.9995 12.1793 12.1793 12.1793 12.1793 12.4639 12.4639 12.4639 12.4639 12.7477 12.7477 12.7477 12.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 9228 PWs) bands (ev): -17.5842 -17.5841 -17.5557 -17.5556 -17.5342 -17.5341 -17.5239 -17.5239 -4.3783 -4.3740 -4.3579 -4.3353 -4.3260 -4.3012 -4.2227 -4.2200 -2.6173 -2.5973 -2.5656 -2.5511 -2.4456 -2.3879 -2.3763 -2.3714 -2.3618 -2.3222 -2.2560 -2.2322 -2.1585 -2.1032 -2.0777 -2.0703 0.8449 0.8462 1.2936 1.3206 1.4691 1.5023 1.6467 1.6598 5.1008 5.1685 5.2596 5.3087 5.3770 5.4256 5.4851 5.5764 5.6000 5.7744 5.8894 5.9003 6.0153 6.1290 6.2342 6.2450 6.3764 6.3932 6.4633 6.4652 6.4957 6.6117 6.6944 6.7349 6.8158 6.9689 6.9784 7.1747 7.2441 7.2808 7.3874 7.4344 7.4708 7.5603 7.5691 7.5694 7.6541 7.6598 7.6746 7.7380 7.8540 7.9332 7.9700 8.0857 8.5698 8.5770 8.5798 8.6497 8.9243 8.9333 9.4929 9.5624 9.6969 9.9085 10.0612 10.1946 10.2388 10.3316 10.9030 10.9124 11.2718 11.2719 11.2821 11.4251 11.5362 11.6173 12.0071 12.0182 12.1640 12.2187 12.7507 12.7973 12.9737 12.9892 13.3762 13.3798 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 0.9997 0.1801 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 9182 PWs) bands (ev): -17.5680 -17.5680 -17.5680 -17.5680 -17.5309 -17.5309 -17.5308 -17.5308 -4.3668 -4.3668 -4.3542 -4.3542 -4.2832 -4.2832 -4.2710 -4.2710 -2.6085 -2.6085 -2.5574 -2.5574 -2.4294 -2.4294 -2.4129 -2.4129 -2.3355 -2.3355 -2.2279 -2.2279 -2.1287 -2.1287 -2.0640 -2.0640 1.1354 1.1354 1.1478 1.1478 1.5476 1.5476 1.5646 1.5646 5.2086 5.2086 5.3369 5.3369 5.3815 5.3815 5.6129 5.6129 5.6618 5.6618 5.9049 5.9049 6.0163 6.0163 6.2223 6.2223 6.3526 6.3526 6.4474 6.4474 6.5786 6.5786 6.6442 6.6442 6.9119 6.9119 7.0202 7.0202 7.2037 7.2037 7.3723 7.3723 7.4607 7.4607 7.5216 7.5216 7.6212 7.6212 7.7183 7.7183 7.8997 7.8997 7.9942 7.9942 8.3742 8.3742 8.4110 8.4110 9.3273 9.3273 9.4161 9.4161 9.8638 9.8638 10.0211 10.0211 10.7949 10.7949 10.9116 10.9116 11.2587 11.2587 11.3830 11.3830 11.9283 11.9283 11.9998 11.9998 12.4188 12.4188 12.4934 12.4934 13.0465 13.0465 13.0907 13.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 9184 PWs) bands (ev): -17.5623 -17.5623 -17.5623 -17.5623 -17.5365 -17.5365 -17.5364 -17.5364 -4.3534 -4.3534 -4.3428 -4.3428 -4.3072 -4.3072 -4.2895 -4.2895 -2.6226 -2.6226 -2.5357 -2.5357 -2.4861 -2.4861 -2.4239 -2.4239 -2.3009 -2.3009 -2.2315 -2.2315 -2.1021 -2.1021 -2.0715 -2.0715 1.2561 1.2561 1.2672 1.2672 1.4785 1.4785 1.4911 1.4911 5.2965 5.2965 5.3445 5.3445 5.5237 5.5237 5.5475 5.5475 5.8402 5.8402 5.8494 5.8494 6.0367 6.0367 6.1051 6.1051 6.3963 6.3963 6.4140 6.4140 6.5677 6.5677 6.6304 6.6304 6.8624 6.8624 6.8779 6.8779 7.2041 7.2041 7.2504 7.2504 7.4206 7.4206 7.5247 7.5247 7.5311 7.5311 7.6459 7.6459 7.8476 7.8476 7.9789 7.9789 8.1383 8.1383 8.2335 8.2335 9.7083 9.7083 9.8155 9.8155 9.9804 9.9804 9.9836 9.9836 10.8177 10.8177 10.8314 10.8314 11.3370 11.3370 11.4989 11.4989 12.0420 12.0420 12.1508 12.1508 12.3458 12.3458 12.3516 12.3516 12.8527 12.8527 12.8746 12.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9328 PWs) bands (ev): -17.5494 -17.5494 -17.5494 -17.5494 -17.5494 -17.5494 -17.5492 -17.5492 -4.3377 -4.3377 -4.3377 -4.3377 -4.3377 -4.3377 -4.2977 -4.2977 -2.6576 -2.6576 -2.4933 -2.4933 -2.4933 -2.4933 -2.4933 -2.4933 -2.1846 -2.1846 -2.1846 -2.1846 -2.1846 -2.1846 -2.0897 -2.0897 1.3900 1.3900 1.3900 1.3900 1.3900 1.3900 1.4238 1.4238 5.3841 5.3841 5.5118 5.5118 5.5118 5.5118 5.5118 5.5118 5.9433 5.9433 6.0220 6.0220 6.0220 6.0220 6.0220 6.0220 6.4552 6.4552 6.4552 6.4552 6.4552 6.4552 6.5820 6.5820 6.8793 6.8793 6.9167 6.9167 6.9167 6.9167 6.9167 6.9167 7.4098 7.4098 7.5041 7.5041 7.5041 7.5041 7.5041 7.5041 7.8841 7.8841 7.8841 7.8841 7.8841 7.8841 8.0486 8.0486 10.3948 10.3948 10.3948 10.3948 10.3948 10.3948 10.7702 10.7702 10.8054 10.8054 10.8195 10.8195 10.8195 10.8195 10.8195 10.8195 11.8305 11.8305 11.9882 11.9882 11.9882 11.9882 11.9882 11.9882 13.2334 13.2387 13.2393 13.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 9206 PWs) bands (ev): -17.5724 -17.5724 -17.5723 -17.5723 -17.5267 -17.5267 -17.5265 -17.5265 -4.3736 -4.3736 -4.3609 -4.3609 -4.2661 -4.2661 -4.2571 -4.2571 -2.6045 -2.6045 -2.5326 -2.5326 -2.4502 -2.4502 -2.3706 -2.3706 -2.3366 -2.3366 -2.2626 -2.2626 -2.1272 -2.1272 -2.0695 -2.0695 1.0516 1.0516 1.0579 1.0579 1.5868 1.5868 1.6012 1.6012 5.1049 5.1049 5.2463 5.2463 5.3524 5.3524 5.5879 5.5879 5.6490 5.6490 5.9340 5.9340 6.0553 6.0553 6.2295 6.2295 6.3262 6.3262 6.4655 6.4655 6.6304 6.6304 6.6876 6.6876 7.0630 7.0630 7.1061 7.1061 7.2117 7.2117 7.4072 7.4072 7.4526 7.4526 7.5495 7.5495 7.6654 7.6654 7.7502 7.7502 7.9504 7.9504 8.0909 8.0909 8.6171 8.6171 8.7052 8.7052 9.0842 9.0842 9.1798 9.1798 9.5161 9.5161 9.6604 9.6604 10.8862 10.8862 10.9927 10.9927 11.4411 11.4411 11.4830 11.4830 11.6663 11.6663 11.7640 11.7640 12.5929 12.5929 12.6579 12.6579 12.9489 12.9489 12.9964 12.9964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1740 ev ! total energy = -559.78244226 Ry Harris-Foulkes estimate = -559.78244226 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -7.47117624 Ry hartree contribution = 68.23351637 Ry xc contribution = -203.02434101 Ry ewald contribution = -417.52034252 Ry smearing contrib. (-TS) = -0.00009886 Ry convergence has been achieved in 10 iterations Writing output data file BaGePt.save init_run : 3.61s CPU 4.03s WALL ( 1 calls) electrons : 132.31s CPU 140.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.62s WALL ( 1 calls) potinit : 0.12s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 112.97s CPU 119.25s WALL ( 11 calls) sum_band : 15.93s CPU 16.99s WALL ( 11 calls) v_of_rho : 0.38s CPU 0.40s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.36s CPU 0.38s WALL ( 11 calls) newd : 2.57s CPU 2.91s WALL ( 11 calls) mix_rho : 0.23s CPU 0.25s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 253 calls) cegterg : 109.97s CPU 116.14s WALL ( 121 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.37s WALL ( 121 calls) addusdens : 1.75s CPU 2.10s WALL ( 11 calls) Called by *egterg: h_psi : 68.43s CPU 72.79s WALL ( 565 calls) s_psi : 5.33s CPU 5.48s WALL ( 565 calls) g_psi : 0.04s CPU 0.05s WALL ( 433 calls) cdiaghg : 24.38s CPU 25.09s WALL ( 543 calls) cegterg:over : 6.36s CPU 6.78s WALL ( 433 calls) cegterg:upda : 1.40s CPU 1.50s WALL ( 433 calls) cegterg:last : 0.59s CPU 0.62s WALL ( 121 calls) Called by h_psi: h_psi:vloc : 60.21s CPU 63.77s WALL ( 565 calls) h_psi:vnl : 8.20s CPU 8.98s WALL ( 565 calls) add_vuspsi : 3.88s CPU 4.06s WALL ( 565 calls) General routines calbec : 5.73s CPU 6.47s WALL ( 686 calls) fft : 1.18s CPU 1.30s WALL ( 335 calls) ffts : 0.14s CPU 0.13s WALL ( 88 calls) fftw : 70.66s CPU 72.99s WALL ( 193004 calls) interpolate : 0.32s CPU 0.37s WALL ( 88 calls) Parallel routines fft_scatter : 69.70s CPU 62.98s WALL ( 193427 calls) PWSCF : 2m24.64s CPU 2m49.58s WALL This run was terminated on: 11: 8:30 25Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=