Program PWSCF v.5.1.1 starts on 13Jun2015 at 23:47:58 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 103 24 7 7921 901 143 Max 104 25 8 7927 936 147 Sum 4975 1189 345 380311 44181 6943 bravais-lattice index = 14 lattice parameter (alat) = 9.8077 a.u. unit-cell volume = 1394.5816 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.807678 celldm(2)= 1.015414 celldm(3)= 1.475915 celldm(4)= 0.164531 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 1.015414 0.000000 ) a(3) = ( 0.000000 0.242834 1.455801 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.984820 -0.164272 ) b(3) = ( 0.000000 0.000000 0.686907 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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, 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.5000000 ) ( 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 ) ( -0.1214170 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7279006 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.1214170 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7279006 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2289690), wk = 0.0416667 k( 3) = ( 0.0000000 0.2462049 -0.0410681), wk = 0.0416667 k( 4) = ( 0.0000000 0.2462049 0.1879009), wk = 0.0416667 k( 5) = ( 0.0000000 0.2462049 -0.2700370), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4924099 0.0821361), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4924099 0.3111051), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2289690), wk = 0.0833333 k( 10) = ( 0.2500000 0.2462049 -0.0410681), wk = 0.0833333 k( 11) = ( 0.2500000 0.2462049 0.1879009), wk = 0.0833333 k( 12) = ( 0.2500000 0.2462049 -0.2700370), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4924099 0.0821361), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4924099 0.3111051), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2289690), wk = 0.0416667 k( 17) = ( -0.5000000 0.2462049 -0.0410681), wk = 0.0416667 k( 18) = ( -0.5000000 0.2462049 0.1879009), wk = 0.0416667 k( 19) = ( -0.5000000 0.2462049 -0.2700370), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4924099 0.0821361), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4924099 0.3111051), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 380311 G-vectors FFT dimensions: ( 80, 81, 120) Smooth grid: 44181 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 240, 76) NL pseudopotentials 0.33 Mb ( 120, 180) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 7923) G-vector shells 0.06 Mb ( 7866) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 240, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.42 Mb ( 180, 2, 76) Arrays for rho mixing 2.37 Mb ( 19440, 8) Initial potential from superposition of free atoms starting charge 63.99100, renormalised to 64.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 55.3 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 total cpu time spent up to now is 87.8 secs total energy = -313.13251019 Ry Harris-Foulkes estimate = -313.17814518 Ry estimated scf accuracy < 0.20956151 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 1.1 total cpu time spent up to now is 97.6 secs total energy = -313.12234029 Ry Harris-Foulkes estimate = -313.14150078 Ry estimated scf accuracy < 0.07592982 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.9 total cpu time spent up to now is 113.8 secs total energy = -313.13105571 Ry Harris-Foulkes estimate = -313.13545388 Ry estimated scf accuracy < 0.01082009 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 6.3 total cpu time spent up to now is 136.1 secs total energy = -313.13314420 Ry Harris-Foulkes estimate = -313.13456024 Ry estimated scf accuracy < 0.00437372 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.83E-06, avg # of iterations = 2.0 total cpu time spent up to now is 148.2 secs total energy = -313.13375721 Ry Harris-Foulkes estimate = -313.13386941 Ry estimated scf accuracy < 0.00033407 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-07, avg # of iterations = 4.8 total cpu time spent up to now is 164.7 secs total energy = -313.13383119 Ry Harris-Foulkes estimate = -313.13385555 Ry estimated scf accuracy < 0.00009737 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 174.7 secs total energy = -313.13381794 Ry Harris-Foulkes estimate = -313.13383882 Ry estimated scf accuracy < 0.00003528 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.51E-08, avg # of iterations = 3.2 total cpu time spent up to now is 190.3 secs total energy = -313.13382942 Ry Harris-Foulkes estimate = -313.13383713 Ry estimated scf accuracy < 0.00001612 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.5 total cpu time spent up to now is 201.9 secs total energy = -313.13383301 Ry Harris-Foulkes estimate = -313.13383291 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.83E-10, avg # of iterations = 4.0 total cpu time spent up to now is 221.3 secs total energy = -313.13383338 Ry Harris-Foulkes estimate = -313.13383332 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 231.4 secs total energy = -313.13383342 Ry Harris-Foulkes estimate = -313.13383339 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-11, avg # of iterations = 3.6 total cpu time spent up to now is 246.9 secs total energy = -313.13383345 Ry Harris-Foulkes estimate = -313.13383344 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 2.7 total cpu time spent up to now is 258.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5513 PWs) bands (ev): -7.2040 -7.2040 -5.6126 -5.6126 -5.2697 -5.2697 -3.5207 -3.5207 -3.3567 -3.3567 -2.2975 -2.2975 -1.7573 -1.7573 -1.4038 -1.4038 -1.3638 -1.3638 -1.1315 -1.1315 -0.9940 -0.9940 -0.7507 -0.7507 -0.7092 -0.7092 -0.6305 -0.6305 -0.5688 -0.5688 -0.3635 -0.3635 -0.0804 -0.0804 0.9526 0.9526 1.4880 1.4880 1.9693 1.9693 2.3887 2.3887 2.8841 2.8841 2.9243 2.9243 3.1123 3.1123 3.6957 3.6957 4.8409 4.8409 4.9117 4.9117 5.2541 5.2541 5.5739 5.5739 5.6619 5.6619 7.2347 7.2347 7.8376 7.8376 8.3703 8.3703 8.3863 8.3863 8.9218 8.9218 9.3006 9.3006 9.5463 9.5464 9.7826 9.7827 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 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 0.2290 ( 5537 PWs) bands (ev): -6.9966 -6.9966 -6.3963 -6.3963 -4.2755 -4.2755 -3.5045 -3.5045 -3.3853 -3.3853 -3.0486 -3.0486 -1.4698 -1.4698 -1.3717 -1.3717 -1.3363 -1.3363 -1.1931 -1.1931 -0.8707 -0.8707 -0.7354 -0.7354 -0.6961 -0.6961 -0.6248 -0.6248 -0.5829 -0.5829 -0.5212 -0.5212 0.0737 0.0737 0.5859 0.5859 1.7826 1.7826 2.1332 2.1332 2.3166 2.3166 2.5320 2.5320 3.2046 3.2046 3.2898 3.2898 3.8013 3.8013 4.3101 4.3101 5.1956 5.1956 5.2885 5.2885 5.6220 5.6220 6.3472 6.3472 6.4957 6.4957 6.9671 6.9671 8.4146 8.4146 8.6300 8.6300 8.8006 8.8006 8.9775 8.9775 9.4641 9.4641 9.5819 9.5819 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 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 0.2462-0.0411 ( 5524 PWs) bands (ev): -7.1085 -7.1085 -5.5938 -5.5938 -5.2118 -5.2118 -3.8843 -3.8843 -3.3318 -3.3318 -2.3809 -2.3809 -1.4636 -1.4636 -1.4256 -1.4256 -1.3759 -1.3759 -1.2247 -1.2247 -0.9352 -0.9352 -0.8088 -0.8088 -0.7265 -0.7265 -0.6481 -0.6481 -0.5878 -0.5878 -0.5402 -0.5402 -0.1435 -0.1435 1.0135 1.0135 1.7948 1.7948 1.9869 1.9869 2.2969 2.2969 2.8728 2.8728 2.8940 2.8940 3.4250 3.4250 3.8625 3.8625 4.3223 4.3223 4.6142 4.6142 5.3438 5.3438 5.5839 5.5839 6.0161 6.0161 6.4746 6.4746 7.1563 7.1563 8.8811 8.8811 9.0366 9.0366 9.4393 9.4393 9.4756 9.4756 9.8538 9.8538 9.9097 9.9097 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 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 0.2462 0.1879 ( 5533 PWs) bands (ev): -6.9284 -6.9284 -6.2998 -6.2998 -4.2948 -4.2948 -3.7602 -3.7602 -3.5040 -3.5040 -2.9818 -2.9818 -1.5613 -1.5613 -1.4046 -1.4046 -1.3116 -1.3116 -1.2604 -1.2604 -0.8720 -0.8720 -0.8030 -0.8030 -0.6865 -0.6865 -0.6371 -0.6371 -0.5867 -0.5867 -0.5587 -0.5587 0.5946 0.5946 0.6143 0.6143 1.6738 1.6738 1.7824 1.7824 2.4128 2.4128 2.5088 2.5088 3.1987 3.1987 3.4736 3.4736 4.2505 4.2505 4.4460 4.4460 4.9253 4.9253 5.0645 5.0645 5.5153 5.5153 5.6412 5.6412 6.5552 6.5552 6.9951 6.9951 8.2734 8.2734 8.8543 8.8543 9.0115 9.0115 9.7177 9.7177 9.9474 9.9474 10.0365 10.0365 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 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 0.2462-0.2700 ( 5512 PWs) bands (ev): -6.8898 -6.8898 -6.3637 -6.3637 -4.2428 -4.2428 -3.8200 -3.8200 -3.4042 -3.4042 -3.0636 -3.0636 -1.5014 -1.5014 -1.4289 -1.4289 -1.2679 -1.2679 -1.2310 -1.2310 -0.8617 -0.8617 -0.8033 -0.8033 -0.6561 -0.6561 -0.6023 -0.6023 -0.5802 -0.5802 -0.5609 -0.5609 -0.1889 -0.1889 1.3117 1.3117 1.6869 1.6869 2.1934 2.1934 2.3453 2.3453 2.5350 2.5350 3.0193 3.0193 3.3491 3.3491 3.7782 3.7782 4.3977 4.3977 4.7052 4.7052 5.0623 5.0623 5.4422 5.4422 6.3156 6.3156 6.5518 6.5518 6.7794 6.7794 8.7914 8.7914 9.0927 9.0927 9.1407 9.1407 9.3580 9.3580 9.5311 9.5311 10.1716 10.1716 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 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 = 0.0000-0.4924 0.0821 ( 5532 PWs) bands (ev): -7.0001 -7.0001 -5.5705 -5.5705 -5.1563 -5.1563 -4.2053 -4.2053 -3.3022 -3.3022 -2.4514 -2.4514 -1.5766 -1.5766 -1.4279 -1.4279 -1.3145 -1.3145 -1.1792 -1.1792 -0.8850 -0.8850 -0.7875 -0.7875 -0.6661 -0.6661 -0.6207 -0.6207 -0.5481 -0.5481 -0.4748 -0.4748 -0.4599 -0.4599 0.9270 0.9270 1.7869 1.7869 2.3091 2.3091 2.4441 2.4441 2.6670 2.6670 3.0568 3.0568 3.1876 3.1876 3.6081 3.6081 4.5010 4.5010 5.2309 5.2309 5.2928 5.2928 5.4358 5.4358 5.7212 5.7212 6.4090 6.4090 6.5944 6.5944 8.8088 8.8088 9.2360 9.2360 9.4523 9.4523 9.7547 9.7547 10.2866 10.2866 10.4832 10.4832 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 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 = 0.0000-0.4924 0.3111 ( 5520 PWs) bands (ev): -6.8114 -6.8114 -6.2630 -6.2630 -4.2693 -4.2693 -4.0546 -4.0546 -3.5267 -3.5267 -3.0121 -3.0121 -1.5635 -1.5635 -1.5147 -1.5147 -1.2872 -1.2872 -1.2350 -1.2350 -0.8981 -0.8981 -0.8518 -0.8518 -0.6490 -0.6490 -0.6270 -0.6270 -0.5759 -0.5759 -0.5607 -0.5607 0.3544 0.3544 1.0614 1.0614 1.6801 1.6801 1.9569 1.9569 2.3222 2.3222 2.6957 2.6957 3.0624 3.0624 3.2848 3.2848 4.0694 4.0694 4.6153 4.6153 4.7644 4.7644 5.2767 5.2767 5.3235 5.3235 5.6188 5.6188 6.1391 6.1391 6.5814 6.5814 8.8810 8.8810 9.0145 9.0145 9.9065 9.9065 10.0603 10.0603 10.2543 10.2543 10.4375 10.4376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5513 PWs) bands (ev): -6.9870 -6.9870 -5.6610 -5.6610 -5.4096 -5.4096 -4.0003 -4.0003 -3.1589 -3.1589 -1.9148 -1.9148 -1.8783 -1.8783 -1.4269 -1.4269 -1.3162 -1.3162 -1.0784 -1.0784 -1.0543 -1.0543 -0.7843 -0.7843 -0.6730 -0.6730 -0.6179 -0.6179 -0.5795 -0.5795 -0.4325 -0.4325 -0.2938 -0.2938 0.7059 0.7059 1.7509 1.7509 1.8006 1.8006 2.7518 2.7518 3.0041 3.0041 3.2362 3.2362 3.3074 3.3074 3.7096 3.7096 4.3144 4.3144 4.7663 4.7663 4.8944 4.8944 5.6664 5.6664 5.9507 5.9507 6.2348 6.2348 7.3241 7.3241 8.3651 8.3651 8.8578 8.8578 9.4254 9.4254 9.4739 9.4739 10.0623 10.0623 10.2090 10.2090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2290 ( 5510 PWs) bands (ev): -6.7997 -6.7997 -6.2772 -6.2772 -4.8172 -4.8172 -4.2611 -4.2611 -2.8460 -2.8460 -2.2785 -2.2785 -1.5681 -1.5681 -1.3981 -1.3981 -1.3633 -1.3633 -1.1948 -1.1948 -0.9337 -0.9337 -0.7800 -0.7800 -0.7388 -0.7388 -0.6239 -0.6239 -0.5693 -0.5693 -0.5323 -0.5323 -0.1978 -0.1978 0.3276 0.3276 1.9662 1.9662 2.1320 2.1320 2.5456 2.5456 2.8899 2.8899 3.3406 3.3406 3.5965 3.5965 3.7065 3.7065 4.0972 4.0972 4.5027 4.5027 5.1477 5.1477 5.4405 5.4405 5.8481 5.8481 6.3668 6.3668 6.8675 6.8675 8.7827 8.7827 9.0406 9.0406 9.5946 9.5946 9.6399 9.6399 9.7583 9.7583 10.1544 10.1546 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 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 0.2462-0.0411 ( 5514 PWs) bands (ev): -6.9034 -6.9034 -5.6346 -5.6346 -5.3856 -5.3856 -4.0046 -4.0046 -3.3874 -3.3874 -1.8964 -1.8964 -1.6966 -1.6966 -1.4719 -1.4719 -1.3383 -1.3383 -1.1516 -1.1516 -1.0749 -1.0749 -0.8403 -0.8403 -0.6959 -0.6959 -0.6200 -0.6200 -0.5827 -0.5827 -0.5424 -0.5424 -0.3770 -0.3770 0.9051 0.9051 1.2750 1.2750 1.8953 1.8953 2.2776 2.2776 3.0742 3.0742 3.2534 3.2534 3.7038 3.7038 3.9620 3.9620 4.5833 4.5833 4.6344 4.6344 5.2891 5.2891 5.5430 5.5430 5.9391 5.9391 6.3218 6.3218 7.4035 7.4035 8.7097 8.7097 8.9950 8.9950 9.3736 9.3736 9.5082 9.5082 9.9751 9.9751 10.2844 10.2844 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 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 0.2462 0.1879 ( 5521 PWs) bands (ev): -6.7398 -6.7398 -6.2049 -6.2049 -4.8005 -4.8005 -4.2805 -4.2805 -2.9898 -2.9898 -2.4636 -2.4636 -1.5650 -1.5650 -1.4594 -1.4594 -1.3199 -1.3199 -1.2059 -1.2059 -0.9255 -0.9255 -0.8354 -0.8354 -0.6826 -0.6826 -0.6264 -0.6264 -0.5724 -0.5724 -0.5382 -0.5382 -0.0353 -0.0353 0.1752 0.1752 1.5478 1.5478 2.2636 2.2636 2.3295 2.3295 2.7728 2.7728 3.2291 3.2291 3.5215 3.5215 3.9926 3.9926 4.6700 4.6700 4.9373 4.9373 5.1077 5.1077 5.6562 5.6562 6.0959 6.0959 6.4643 6.4643 6.6316 6.6316 8.7451 8.7451 8.8826 8.8826 9.2737 9.2737 9.7571 9.7571 9.8782 9.8782 10.1784 10.1784 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 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 0.2462-0.2700 ( 5510 PWs) bands (ev): -6.7105 -6.7105 -6.2476 -6.2476 -4.8084 -4.8084 -4.2294 -4.2294 -3.1353 -3.1353 -2.3082 -2.3082 -1.5510 -1.5510 -1.4370 -1.4370 -1.3201 -1.3201 -1.1811 -1.1811 -0.9895 -0.9895 -0.8357 -0.8357 -0.7113 -0.7113 -0.6196 -0.6196 -0.5747 -0.5747 -0.5115 -0.5115 -0.4620 -0.4620 0.7681 0.7681 1.5453 1.5453 2.1420 2.1420 2.4451 2.4451 2.9597 2.9597 3.2507 3.2507 3.3322 3.3322 3.8938 3.8938 4.1692 4.1692 4.8043 4.8043 5.0585 5.0585 5.3426 5.3426 6.2777 6.2777 6.5868 6.5868 7.3656 7.3656 8.8782 8.8782 9.0100 9.0100 9.3823 9.3823 9.5887 9.5887 10.1037 10.1037 10.2250 10.2250 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 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 = 0.2500-0.4924 0.0821 ( 5514 PWs) bands (ev): -6.8100 -6.8100 -5.6087 -5.6087 -5.3642 -5.3642 -4.0324 -4.0324 -3.5759 -3.5759 -1.8530 -1.8530 -1.6267 -1.6267 -1.4334 -1.4334 -1.3241 -1.3241 -1.2328 -1.2328 -1.1526 -1.1526 -0.8422 -0.8422 -0.6936 -0.6936 -0.6617 -0.6617 -0.5941 -0.5941 -0.5473 -0.5473 -0.5164 -0.5164 1.0223 1.0223 1.1155 1.1155 1.6923 1.6923 1.9351 1.9351 3.1386 3.1386 3.6361 3.6361 3.7511 3.7511 4.0686 4.0686 4.2506 4.2506 4.9762 4.9762 5.3285 5.3285 5.8933 5.8933 6.1085 6.1085 6.8632 6.8632 6.9930 6.9930 8.6921 8.6921 8.9723 8.9723 9.8937 9.8937 9.9421 9.9421 10.1138 10.1138 10.5035 10.5035 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 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 = 0.2500-0.4924 0.3111 ( 5521 PWs) bands (ev): -6.6431 -6.6431 -6.1733 -6.1733 -4.7954 -4.7954 -4.2591 -4.2591 -3.2659 -3.2659 -2.4854 -2.4854 -1.5580 -1.5580 -1.4760 -1.4760 -1.2908 -1.2908 -1.2365 -1.2365 -0.9703 -0.9703 -0.8462 -0.8462 -0.6707 -0.6707 -0.6197 -0.6197 -0.5818 -0.5818 -0.5561 -0.5561 -0.2731 -0.2731 0.5605 0.5605 1.4497 1.4497 2.0529 2.0529 2.1096 2.1096 2.6514 2.6514 3.3449 3.3449 3.5184 3.5184 4.3575 4.3575 4.6320 4.6320 4.8562 4.8562 5.0621 5.0621 5.8955 5.8955 6.3345 6.3345 6.4430 6.4430 6.7879 6.7879 9.1980 9.1980 9.3579 9.3579 9.8482 9.8482 9.9147 9.9147 10.2193 10.2195 10.4212 10.4217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5536 PWs) bands (ev): -6.3972 -6.3972 -6.3972 -6.3972 -4.8339 -4.8339 -4.8339 -4.8339 -2.4450 -2.4450 -2.4450 -2.4450 -1.5593 -1.5593 -1.5593 -1.5593 -1.2686 -1.2686 -1.2686 -1.2686 -0.9018 -0.9018 -0.9018 -0.9018 -0.6487 -0.6487 -0.6487 -0.6487 -0.5747 -0.5747 -0.5747 -0.5747 0.1157 0.1157 0.1157 0.1157 1.9731 1.9731 1.9731 1.9731 2.8875 2.8875 2.8875 2.8875 3.4374 3.4374 3.4374 3.4374 4.0135 4.0135 4.0135 4.0135 4.8703 4.8703 4.8703 4.8703 5.3342 5.3342 5.3342 5.3342 6.4359 6.4359 6.4359 6.4359 8.9543 8.9543 8.9543 8.9543 9.7689 9.7689 9.7689 9.7689 10.4242 10.4242 10.4242 10.4242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2290 ( 5508 PWs) bands (ev): -6.3507 -6.3507 -6.3497 -6.3497 -4.9929 -4.9929 -4.9921 -4.9921 -2.0316 -2.0316 -2.0234 -2.0234 -1.6089 -1.6089 -1.5919 -1.5919 -1.3291 -1.3291 -1.3253 -1.3253 -0.9645 -0.9645 -0.9275 -0.9275 -0.7496 -0.7496 -0.6832 -0.6832 -0.6106 -0.6106 -0.5646 -0.5646 -0.1051 -0.1051 -0.0574 -0.0574 2.2009 2.2009 2.2081 2.2081 2.8861 2.8861 2.8912 2.8912 3.2762 3.2762 3.2866 3.2866 3.8962 3.8962 3.9020 3.9020 4.9913 4.9913 5.0204 5.0204 5.4638 5.4638 5.4721 5.4721 6.1042 6.1042 6.1162 6.1162 9.2574 9.2574 9.2589 9.2589 9.8828 9.8828 9.8835 9.8835 10.3735 10.3735 10.3768 10.3768 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 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 0.2462-0.0411 ( 5502 PWs) bands (ev): -6.3458 -6.3458 -6.3457 -6.3457 -4.8128 -4.8128 -4.8127 -4.8127 -2.5231 -2.5231 -2.5196 -2.5196 -1.5686 -1.5686 -1.5475 -1.5475 -1.2837 -1.2837 -1.2675 -1.2675 -0.9286 -0.9286 -0.8921 -0.8921 -0.6503 -0.6503 -0.6338 -0.6338 -0.5713 -0.5713 -0.5616 -0.5616 -0.0206 -0.0206 -0.0132 -0.0132 1.4175 1.4175 1.4229 1.4229 2.7267 2.7267 2.7307 2.7307 3.9526 3.9526 3.9561 3.9561 4.3997 4.3997 4.4123 4.4123 4.7722 4.7722 4.7748 4.7748 5.5677 5.5677 5.5816 5.5816 6.9588 6.9588 6.9607 6.9607 9.2235 9.2235 9.2252 9.2252 9.5764 9.5764 9.5788 9.5788 10.3849 10.3849 10.3860 10.3860 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 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 0.2462 0.1879 ( 5494 PWs) bands (ev): -6.3113 -6.3113 -6.3104 -6.3104 -4.9344 -4.9344 -4.9341 -4.9341 -2.2589 -2.2589 -2.2424 -2.2424 -1.5392 -1.5392 -1.5359 -1.5359 -1.2966 -1.2966 -1.1934 -1.1934 -1.0261 -1.0261 -0.9596 -0.9596 -0.6859 -0.6859 -0.6359 -0.6359 -0.5716 -0.5716 -0.5600 -0.5600 -0.3758 -0.3758 -0.3281 -0.3281 1.7389 1.7389 1.7402 1.7402 2.9115 2.9115 2.9210 2.9210 3.3141 3.3141 3.3267 3.3267 4.4034 4.4034 4.4154 4.4154 5.0646 5.0646 5.0766 5.0766 5.9753 5.9753 5.9828 5.9828 6.4279 6.4279 6.4280 6.4280 9.2449 9.2449 9.2465 9.2465 9.8387 9.8387 9.8396 9.8396 10.1960 10.1960 10.1970 10.1970 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 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 0.2462-0.2700 ( 5508 PWs) bands (ev): -6.3077 -6.3077 -6.3067 -6.3067 -4.9374 -4.9374 -4.9370 -4.9370 -2.3160 -2.3160 -2.3057 -2.3057 -1.5321 -1.5321 -1.5157 -1.5157 -1.3307 -1.3307 -1.2776 -1.2776 -0.9398 -0.9398 -0.9387 -0.9387 -0.6951 -0.6951 -0.6708 -0.6708 -0.5821 -0.5821 -0.5617 -0.5617 -0.1629 -0.1629 -0.1281 -0.1281 1.6835 1.6835 1.6879 1.6879 2.7748 2.7748 2.7871 2.7871 3.4730 3.4730 3.4865 3.4865 4.1148 4.1148 4.1172 4.1172 4.9441 4.9441 4.9639 4.9639 5.9413 5.9413 5.9439 5.9439 6.7962 6.7962 6.8085 6.8085 9.3021 9.3021 9.3025 9.3025 10.0996 10.0996 10.1051 10.1051 10.4467 10.4467 10.4501 10.4501 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 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 =-0.5000-0.4924 0.0821 ( 5512 PWs) bands (ev): -6.2913 -6.2913 -6.2913 -6.2913 -4.7920 -4.7920 -4.7920 -4.7920 -2.6096 -2.6096 -2.6096 -2.6096 -1.5518 -1.5518 -1.5518 -1.5518 -1.2964 -1.2964 -1.2964 -1.2964 -0.9134 -0.9134 -0.9134 -0.9134 -0.6490 -0.6490 -0.6490 -0.6490 -0.5682 -0.5682 -0.5682 -0.5682 -0.0629 -0.0629 -0.0629 -0.0629 1.1139 1.1139 1.1139 1.1139 2.4374 2.4374 2.4374 2.4374 4.0869 4.0869 4.0869 4.0869 4.2594 4.2594 4.2594 4.2594 5.7183 5.7183 5.7183 5.7183 6.0246 6.0246 6.0246 6.0246 7.3050 7.3050 7.3050 7.3050 8.6826 8.6826 8.6826 8.6826 9.7367 9.7367 9.7367 9.7367 10.4406 10.4406 10.4406 10.4406 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 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 =-0.5000-0.4924 0.3111 ( 5516 PWs) bands (ev): -6.2665 -6.2665 -6.2655 -6.2655 -4.8744 -4.8744 -4.8742 -4.8742 -2.5081 -2.5081 -2.4886 -2.4886 -1.4275 -1.4275 -1.4034 -1.4034 -1.3114 -1.3114 -1.2657 -1.2657 -1.0240 -1.0240 -0.9916 -0.9916 -0.7136 -0.7136 -0.6418 -0.6418 -0.5722 -0.5722 -0.5502 -0.5502 -0.3610 -0.3610 -0.3522 -0.3522 1.4777 1.4777 1.4847 1.4847 2.8352 2.8352 2.8412 2.8412 3.1734 3.1734 3.1832 3.1832 4.2935 4.2935 4.2998 4.2998 5.6681 5.6681 5.6937 5.6937 6.3994 6.3994 6.4095 6.4095 7.1026 7.1026 7.1056 7.1056 9.0554 9.0554 9.0612 9.0612 9.8292 9.8292 9.8330 9.8330 10.3893 10.3893 10.3910 10.3910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0508 ev ! total energy = -313.13383347 Ry Harris-Foulkes estimate = -313.13383345 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -63.59031231 Ry hartree contribution = 71.07075646 Ry xc contribution = -80.71330959 Ry ewald contribution = -239.90096803 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CdP4.save init_run : 14.70s CPU 28.67s WALL ( 1 calls) electrons : 199.03s CPU 204.68s WALL ( 1 calls) Called by init_run: wfcinit : 3.69s CPU 5.34s WALL ( 1 calls) potinit : 0.98s CPU 3.15s WALL ( 1 calls) Called by electrons: c_bands : 159.07s CPU 160.51s WALL ( 14 calls) sum_band : 27.55s CPU 28.44s WALL ( 14 calls) v_of_rho : 0.85s CPU 2.17s WALL ( 14 calls) v_h : 0.07s CPU 0.10s WALL ( 14 calls) v_xc : 0.77s CPU 1.47s WALL ( 14 calls) newd : 11.29s CPU 11.81s WALL ( 14 calls) mix_rho : 0.85s CPU 1.68s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.29s WALL ( 609 calls) cegterg : 155.56s CPU 156.44s WALL ( 294 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.59s WALL ( 294 calls) addusdens : 6.26s CPU 6.28s WALL ( 14 calls) Called by *egterg: h_psi : 77.60s CPU 79.55s WALL ( 1296 calls) s_psi : 7.38s CPU 7.50s WALL ( 1296 calls) g_psi : 0.13s CPU 0.14s WALL ( 981 calls) cdiaghg : 47.02s CPU 46.99s WALL ( 1254 calls) cegterg:over : 11.78s CPU 11.56s WALL ( 981 calls) cegterg:upda : 2.94s CPU 3.27s WALL ( 981 calls) cegterg:last : 1.34s CPU 1.43s WALL ( 294 calls) Called by h_psi: h_psi:vloc : 61.44s CPU 62.23s WALL ( 1296 calls) h_psi:vnl : 16.01s CPU 17.13s WALL ( 1296 calls) add_vuspsi : 5.81s CPU 6.22s WALL ( 1296 calls) General routines calbec : 13.70s CPU 14.19s WALL ( 1590 calls) fft : 1.64s CPU 3.80s WALL ( 428 calls) ffts : 0.04s CPU 0.05s WALL ( 112 calls) fftw : 62.98s CPU 63.43s WALL ( 295948 calls) interpolate : 0.36s CPU 0.40s WALL ( 112 calls) Parallel routines fft_scatter : 41.01s CPU 41.24s WALL ( 296488 calls) PWSCF : 3m40.63s CPU 4m50.08s WALL This run was terminated on: 23:52:45 13Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=