Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 3:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 16 4 5278 595 91 Max 70 17 5 5284 629 101 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.807678 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: /users/gautes/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: /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 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 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E 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 0.19 Mb ( 166, 76) NL pseudopotentials 0.43 Mb ( 83, 340) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 5284) G-vector shells 0.04 Mb ( 5227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 166, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.79 Mb ( 340, 2, 76) Arrays for rho mixing 1.58 Mb ( 12960, 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 5.5 secs per-process dynamical memory: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 4.0 total cpu time spent up to now is 17.8 secs total energy = -313.09917822 Ry Harris-Foulkes estimate = -313.18206672 Ry estimated scf accuracy < 0.21236049 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 4.0 total cpu time spent up to now is 24.8 secs total energy = -313.11854870 Ry Harris-Foulkes estimate = -313.15253796 Ry estimated scf accuracy < 0.05409602 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-05, avg # of iterations = 5.0 total cpu time spent up to now is 33.2 secs total energy = -313.13422981 Ry Harris-Foulkes estimate = -313.14174395 Ry estimated scf accuracy < 0.01530213 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 3.0 total cpu time spent up to now is 39.0 secs total energy = -313.13739651 Ry Harris-Foulkes estimate = -313.13768244 Ry estimated scf accuracy < 0.00059871 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-07, avg # of iterations = 6.5 total cpu time spent up to now is 49.3 secs total energy = -313.13772324 Ry Harris-Foulkes estimate = -313.13774195 Ry estimated scf accuracy < 0.00004064 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-08, avg # of iterations = 2.1 total cpu time spent up to now is 55.2 secs total energy = -313.13773078 Ry Harris-Foulkes estimate = -313.13773136 Ry estimated scf accuracy < 0.00000171 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 4.0 total cpu time spent up to now is 62.7 secs total energy = -313.13773157 Ry Harris-Foulkes estimate = -313.13773168 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 2.8 total cpu time spent up to now is 68.7 secs total energy = -313.13773163 Ry Harris-Foulkes estimate = -313.13773164 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 75.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5513 PWs) bands (ev): -7.2117 -7.2117 -5.6217 -5.6217 -5.2777 -5.2777 -3.5278 -3.5278 -3.3620 -3.3620 -2.3035 -2.3035 -1.7573 -1.7573 -1.4050 -1.4050 -1.3647 -1.3647 -1.1336 -1.1336 -0.9951 -0.9951 -0.7518 -0.7518 -0.7101 -0.7101 -0.6316 -0.6316 -0.5700 -0.5700 -0.3673 -0.3673 -0.0843 -0.0843 0.9610 0.9610 1.4819 1.4819 1.9667 1.9667 2.3833 2.3833 2.8850 2.8850 2.9195 2.9195 3.1058 3.1058 3.6998 3.6998 4.8427 4.8427 4.9158 4.9158 5.2506 5.2506 5.5770 5.5770 5.6606 5.6606 7.2370 7.2370 7.8355 7.8355 8.3591 8.3591 8.3745 8.3745 8.9053 8.9053 9.2902 9.2902 9.5292 9.5292 9.7675 9.7675 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): -7.0044 -7.0044 -6.4045 -6.4045 -4.2840 -4.2840 -3.5116 -3.5116 -3.3910 -3.3910 -3.0552 -3.0552 -1.4703 -1.4703 -1.3725 -1.3725 -1.3379 -1.3379 -1.1952 -1.1952 -0.8711 -0.8711 -0.7361 -0.7361 -0.6974 -0.6974 -0.6260 -0.6260 -0.5839 -0.5839 -0.5237 -0.5237 0.0722 0.0722 0.5903 0.5903 1.7759 1.7759 2.1300 2.1300 2.3125 2.3125 2.5261 2.5261 3.2055 3.2055 3.2906 3.2906 3.8033 3.8033 4.3113 4.3113 5.1949 5.1949 5.2903 5.2903 5.6202 5.6202 6.3457 6.3457 6.4960 6.4960 6.9625 6.9625 8.4029 8.4029 8.6176 8.6176 8.7844 8.7844 8.9661 8.9661 9.4525 9.4525 9.5676 9.5676 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): -7.1167 -7.1167 -5.6029 -5.6029 -5.2201 -5.2201 -3.8896 -3.8896 -3.3373 -3.3373 -2.3858 -2.3858 -1.4648 -1.4648 -1.4264 -1.4264 -1.3771 -1.3771 -1.2265 -1.2265 -0.9364 -0.9364 -0.8097 -0.8097 -0.7275 -0.7275 -0.6494 -0.6494 -0.5890 -0.5890 -0.5417 -0.5417 -0.1478 -0.1478 1.0138 1.0138 1.7946 1.7946 1.9818 1.9818 2.2920 2.2920 2.8680 2.8680 2.8950 2.8950 3.4246 3.4246 3.8622 3.8622 4.3236 4.3236 4.6127 4.6127 5.3418 5.3418 5.5830 5.5830 6.0179 6.0179 6.4775 6.4775 7.1518 7.1518 8.8694 8.8694 9.0226 9.0226 9.4273 9.4273 9.4646 9.4646 9.8357 9.8357 9.8974 9.8974 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): -6.9366 -6.9366 -6.3086 -6.3086 -4.3031 -4.3031 -3.7660 -3.7660 -3.5092 -3.5092 -2.9887 -2.9887 -1.5617 -1.5617 -1.4056 -1.4056 -1.3127 -1.3127 -1.2620 -1.2620 -0.8727 -0.8727 -0.8036 -0.8036 -0.6874 -0.6874 -0.6385 -0.6385 -0.5878 -0.5878 -0.5600 -0.5600 0.5962 0.5962 0.6115 0.6115 1.6674 1.6674 1.7792 1.7792 2.4083 2.4083 2.5049 2.5049 3.2004 3.2004 3.4719 3.4719 4.2525 4.2525 4.4494 4.4494 4.9224 4.9224 5.0647 5.0647 5.5155 5.5155 5.6378 5.6378 6.5509 6.5509 6.9977 6.9977 8.2622 8.2622 8.8432 8.8432 8.9959 8.9959 9.7059 9.7059 9.9317 9.9317 10.0233 10.0233 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): -6.8982 -6.8982 -6.3721 -6.3721 -4.2515 -4.2515 -3.8253 -3.8253 -3.4097 -3.4097 -3.0702 -3.0702 -1.5018 -1.5018 -1.4299 -1.4299 -1.2694 -1.2694 -1.2327 -1.2327 -0.8622 -0.8622 -0.8042 -0.8042 -0.6573 -0.6573 -0.6036 -0.6036 -0.5814 -0.5814 -0.5625 -0.5625 -0.1897 -0.1897 1.3138 1.3138 1.6818 1.6818 2.1918 2.1918 2.3388 2.3388 2.5306 2.5306 3.0197 3.0197 3.3489 3.3489 3.7755 3.7755 4.3975 4.3975 4.7044 4.7044 5.0616 5.0616 5.4439 5.4439 6.3153 6.3153 6.5523 6.5523 6.7763 6.7763 8.7801 8.7801 9.0825 9.0825 9.1235 9.1235 9.3452 9.3452 9.5206 9.5206 10.1607 10.1608 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): -7.0089 -7.0089 -5.5797 -5.5797 -5.1649 -5.1649 -4.2090 -4.2090 -3.3079 -3.3079 -2.4556 -2.4556 -1.5767 -1.5767 -1.4292 -1.4292 -1.3157 -1.3157 -1.1810 -1.1810 -0.8858 -0.8858 -0.7886 -0.7886 -0.6673 -0.6673 -0.6218 -0.6218 -0.5494 -0.5494 -0.4771 -0.4771 -0.4636 -0.4636 0.9262 0.9262 1.7813 1.7813 2.3045 2.3045 2.4467 2.4467 2.6639 2.6639 3.0543 3.0543 3.1837 3.1837 3.6084 3.6084 4.5031 4.5031 5.2249 5.2249 5.2952 5.2952 5.4360 5.4360 5.7245 5.7245 6.4104 6.4104 6.5864 6.5864 8.7967 8.7967 9.2234 9.2234 9.4447 9.4447 9.7451 9.7452 10.2717 10.2717 10.4640 10.4640 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): -6.8202 -6.8202 -6.2719 -6.2719 -4.2776 -4.2776 -4.0589 -4.0589 -3.5317 -3.5317 -3.0187 -3.0187 -1.5638 -1.5638 -1.5154 -1.5154 -1.2885 -1.2885 -1.2366 -1.2366 -0.8989 -0.8989 -0.8525 -0.8525 -0.6501 -0.6501 -0.6284 -0.6284 -0.5771 -0.5771 -0.5619 -0.5619 0.3523 0.3523 1.0621 1.0621 1.6745 1.6745 1.9518 1.9518 2.3191 2.3191 2.6982 2.6982 3.0569 3.0569 3.2811 3.2811 4.0683 4.0683 4.6152 4.6152 4.7628 4.7628 5.2763 5.2763 5.3242 5.3242 5.6205 5.6205 6.1401 6.1401 6.5792 6.5792 8.8669 8.8669 8.9996 8.9996 9.8940 9.8940 10.0508 10.0508 10.2491 10.2492 10.4196 10.4197 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): -6.9949 -6.9949 -5.6694 -5.6694 -5.4185 -5.4185 -4.0078 -4.0078 -3.1646 -3.1646 -1.9167 -1.9167 -1.8794 -1.8794 -1.4281 -1.4281 -1.3175 -1.3175 -1.0802 -1.0802 -1.0560 -1.0560 -0.7854 -0.7854 -0.6742 -0.6742 -0.6190 -0.6190 -0.5805 -0.5805 -0.4345 -0.4345 -0.2976 -0.2976 0.7098 0.7098 1.7462 1.7462 1.7979 1.7979 2.7458 2.7458 3.0012 3.0012 3.2385 3.2385 3.3038 3.3038 3.7081 3.7081 4.3147 4.3147 4.7687 4.7687 4.8945 4.8945 5.6633 5.6633 5.9502 5.9502 6.2346 6.2346 7.3214 7.3214 8.3547 8.3547 8.8471 8.8471 9.4139 9.4139 9.4607 9.4607 10.0524 10.0524 10.1911 10.1912 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): -6.8077 -6.8077 -6.2856 -6.2856 -4.8255 -4.8255 -4.2688 -4.2688 -2.8519 -2.8519 -2.2826 -2.2826 -1.5683 -1.5683 -1.3993 -1.3993 -1.3643 -1.3643 -1.1971 -1.1971 -0.9344 -0.9344 -0.7809 -0.7809 -0.7398 -0.7398 -0.6250 -0.6250 -0.5705 -0.5705 -0.5345 -0.5345 -0.2001 -0.2001 0.3281 0.3281 1.9625 1.9625 2.1291 2.1291 2.5405 2.5405 2.8858 2.8858 3.3426 3.3426 3.5957 3.5957 3.7053 3.7053 4.0986 4.0986 4.5031 4.5031 5.1480 5.1480 5.4380 5.4380 5.8470 5.8470 6.3659 6.3659 6.8652 6.8652 8.7720 8.7720 9.0275 9.0275 9.5783 9.5783 9.6295 9.6295 9.7471 9.7471 10.1392 10.1392 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): -6.9117 -6.9117 -5.6431 -5.6431 -5.3946 -5.3946 -4.0121 -4.0121 -3.3920 -3.3920 -1.8983 -1.8983 -1.6981 -1.6981 -1.4729 -1.4729 -1.3394 -1.3394 -1.1533 -1.1533 -1.0769 -1.0769 -0.8411 -0.8411 -0.6970 -0.6970 -0.6211 -0.6211 -0.5839 -0.5839 -0.5440 -0.5440 -0.3799 -0.3799 0.9080 0.9080 1.2720 1.2720 1.8891 1.8891 2.2784 2.2784 3.0685 3.0685 3.2512 3.2512 3.7003 3.7003 3.9611 3.9611 4.5836 4.5836 4.6355 4.6355 5.2881 5.2881 5.5432 5.5432 5.9396 5.9396 6.3195 6.3195 7.4016 7.4016 8.6997 8.6997 8.9821 8.9821 9.3597 9.3597 9.4967 9.4967 9.9641 9.9641 10.2731 10.2731 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): -6.7482 -6.7482 -6.2136 -6.2136 -4.8088 -4.8088 -4.2881 -4.2881 -2.9949 -2.9949 -2.4671 -2.4671 -1.5657 -1.5657 -1.4600 -1.4600 -1.3210 -1.3210 -1.2076 -1.2076 -0.9266 -0.9266 -0.8358 -0.8358 -0.6836 -0.6836 -0.6274 -0.6274 -0.5736 -0.5736 -0.5399 -0.5399 -0.0388 -0.0388 0.1756 0.1756 1.5457 1.5457 2.2592 2.2592 2.3260 2.3260 2.7714 2.7714 3.2259 3.2259 3.5196 3.5196 3.9919 3.9919 4.6715 4.6715 4.9361 4.9361 5.1090 5.1090 5.6554 5.6554 6.0942 6.0942 6.4651 6.4651 6.6288 6.6288 8.7354 8.7354 8.8703 8.8703 9.2610 9.2610 9.7416 9.7416 9.8650 9.8650 10.1646 10.1646 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): -6.7190 -6.7190 -6.2561 -6.2561 -4.8167 -4.8167 -4.2372 -4.2372 -3.1397 -3.1397 -2.3123 -2.3123 -1.5517 -1.5517 -1.4376 -1.4376 -1.3213 -1.3213 -1.1831 -1.1831 -0.9903 -0.9903 -0.8363 -0.8363 -0.7125 -0.7125 -0.6207 -0.6207 -0.5759 -0.5759 -0.5136 -0.5136 -0.4632 -0.4632 0.7671 0.7671 1.5420 1.5420 2.1380 2.1380 2.4453 2.4453 2.9576 2.9576 3.2467 3.2467 3.3283 3.3283 3.8919 3.8919 4.1682 4.1682 4.8055 4.8055 5.0604 5.0604 5.3413 5.3413 6.2764 6.2764 6.5879 6.5879 7.3654 7.3654 8.8666 8.8666 8.9999 8.9999 9.3689 9.3689 9.5727 9.5727 10.0916 10.0916 10.2093 10.2093 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): -6.8189 -6.8189 -5.6173 -5.6173 -5.3734 -5.3734 -4.0395 -4.0395 -3.5799 -3.5799 -1.8548 -1.8548 -1.6274 -1.6274 -1.4353 -1.4353 -1.3252 -1.3252 -1.2348 -1.2348 -1.1546 -1.1546 -0.8430 -0.8430 -0.6951 -0.6951 -0.6628 -0.6628 -0.5953 -0.5953 -0.5485 -0.5485 -0.5180 -0.5180 1.0248 1.0248 1.1128 1.1128 1.6868 1.6868 1.9349 1.9349 3.1328 3.1328 3.6326 3.6326 3.7494 3.7494 4.0686 4.0686 4.2502 4.2502 4.9760 4.9760 5.3237 5.3237 5.8936 5.8936 6.1124 6.1124 6.8568 6.8568 6.9951 6.9951 8.6852 8.6852 8.9620 8.9620 9.8784 9.8784 9.9278 9.9278 10.1004 10.1004 10.4912 10.4913 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): -6.6520 -6.6520 -6.1822 -6.1822 -4.8037 -4.8037 -4.2667 -4.2667 -3.2697 -3.2697 -2.4889 -2.4889 -1.5583 -1.5583 -1.4767 -1.4767 -1.2920 -1.2920 -1.2379 -1.2379 -0.9713 -0.9713 -0.8468 -0.8468 -0.6718 -0.6718 -0.6210 -0.6210 -0.5831 -0.5831 -0.5572 -0.5572 -0.2754 -0.2754 0.5596 0.5596 1.4476 1.4476 2.0511 2.0511 2.1054 2.1054 2.6494 2.6494 3.3412 3.3412 3.5146 3.5146 4.3581 4.3581 4.6310 4.6310 4.8526 4.8526 5.0607 5.0607 5.8976 5.8976 6.3361 6.3361 6.4440 6.4440 6.7864 6.7864 9.1872 9.1872 9.3441 9.3441 9.8356 9.8356 9.9021 9.9021 10.2046 10.2046 10.4092 10.4092 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): -6.4055 -6.4055 -6.4055 -6.4055 -4.8424 -4.8424 -4.8424 -4.8424 -2.4491 -2.4491 -2.4491 -2.4491 -1.5597 -1.5597 -1.5597 -1.5597 -1.2700 -1.2700 -1.2700 -1.2700 -0.9025 -0.9025 -0.9025 -0.9025 -0.6500 -0.6500 -0.6500 -0.6500 -0.5757 -0.5757 -0.5757 -0.5757 0.1135 0.1135 0.1135 0.1135 1.9705 1.9705 1.9705 1.9705 2.8880 2.8880 2.8880 2.8880 3.4304 3.4304 3.4304 3.4304 4.0124 4.0124 4.0124 4.0124 4.8706 4.8706 4.8706 4.8706 5.3356 5.3356 5.3356 5.3356 6.4323 6.4323 6.4323 6.4323 8.9442 8.9442 8.9442 8.9442 9.7516 9.7516 9.7516 9.7516 10.4172 10.4172 10.4172 10.4172 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): -6.3592 -6.3592 -6.3582 -6.3582 -5.0009 -5.0009 -5.0001 -5.0001 -2.0357 -2.0357 -2.0275 -2.0275 -1.6095 -1.6095 -1.5928 -1.5928 -1.3305 -1.3305 -1.3268 -1.3268 -0.9658 -0.9658 -0.9282 -0.9282 -0.7509 -0.7509 -0.6844 -0.6844 -0.6116 -0.6116 -0.5656 -0.5656 -0.1080 -0.1080 -0.0601 -0.0601 2.1985 2.1985 2.2058 2.2058 2.8828 2.8828 2.8880 2.8880 3.2749 3.2749 3.2851 3.2851 3.8969 3.8969 3.9027 3.9027 4.9898 4.9898 5.0189 5.0189 5.4637 5.4637 5.4720 5.4720 6.1021 6.1021 6.1140 6.1140 9.2463 9.2463 9.2479 9.2479 9.8668 9.8668 9.8674 9.8674 10.3601 10.3601 10.3634 10.3634 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): -6.3543 -6.3543 -6.3543 -6.3543 -4.8215 -4.8215 -4.8214 -4.8214 -2.5266 -2.5266 -2.5231 -2.5231 -1.5693 -1.5693 -1.5481 -1.5481 -1.2848 -1.2848 -1.2689 -1.2689 -0.9294 -0.9294 -0.8928 -0.8928 -0.6513 -0.6513 -0.6351 -0.6351 -0.5724 -0.5724 -0.5627 -0.5627 -0.0219 -0.0219 -0.0146 -0.0146 1.4162 1.4162 1.4216 1.4216 2.7226 2.7226 2.7266 2.7266 3.9495 3.9495 3.9532 3.9532 4.3990 4.3990 4.4116 4.4116 4.7700 4.7700 4.7726 4.7726 5.5693 5.5693 5.5832 5.5832 6.9559 6.9559 6.9578 6.9578 9.2123 9.2123 9.2139 9.2139 9.5632 9.5632 9.5657 9.5657 10.3740 10.3740 10.3751 10.3751 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): -6.3199 -6.3199 -6.3190 -6.3190 -4.9427 -4.9427 -4.9425 -4.9425 -2.2623 -2.2623 -2.2459 -2.2459 -1.5395 -1.5395 -1.5361 -1.5361 -1.2981 -1.2981 -1.1954 -1.1954 -1.0272 -1.0272 -0.9602 -0.9602 -0.6870 -0.6870 -0.6375 -0.6375 -0.5729 -0.5729 -0.5614 -0.5614 -0.3776 -0.3776 -0.3298 -0.3298 1.7376 1.7376 1.7388 1.7388 2.9083 2.9083 2.9181 2.9181 3.3107 3.3107 3.3232 3.3232 4.4039 4.4039 4.4160 4.4160 5.0616 5.0616 5.0737 5.0737 5.9761 5.9761 5.9837 5.9837 6.4272 6.4272 6.4273 6.4273 9.2344 9.2344 9.2361 9.2361 9.8224 9.8224 9.8234 9.8234 10.1840 10.1840 10.1850 10.1850 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): -6.3164 -6.3164 -6.3154 -6.3154 -4.9457 -4.9457 -4.9453 -4.9453 -2.3189 -2.3189 -2.3087 -2.3087 -1.5328 -1.5328 -1.5166 -1.5166 -1.3319 -1.3319 -1.2789 -1.2789 -0.9411 -0.9411 -0.9395 -0.9395 -0.6962 -0.6962 -0.6720 -0.6720 -0.5832 -0.5832 -0.5628 -0.5628 -0.1658 -0.1658 -0.1309 -0.1309 1.6813 1.6813 1.6858 1.6858 2.7718 2.7718 2.7842 2.7842 3.4723 3.4723 3.4858 3.4858 4.1135 4.1135 4.1161 4.1161 4.9412 4.9412 4.9609 4.9609 5.9430 5.9430 5.9455 5.9455 6.7945 6.7945 6.8068 6.8068 9.2897 9.2897 9.2900 9.2900 10.0901 10.0901 10.0957 10.0957 10.4321 10.4321 10.4356 10.4356 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): -6.3001 -6.3001 -6.3001 -6.3001 -4.8008 -4.8008 -4.8008 -4.8008 -2.6126 -2.6126 -2.6126 -2.6126 -1.5527 -1.5527 -1.5527 -1.5527 -1.2974 -1.2974 -1.2974 -1.2974 -0.9142 -0.9142 -0.9142 -0.9142 -0.6500 -0.6500 -0.6500 -0.6500 -0.5693 -0.5693 -0.5693 -0.5693 -0.0642 -0.0642 -0.0642 -0.0642 1.1131 1.1131 1.1131 1.1131 2.4341 2.4341 2.4341 2.4341 4.0839 4.0839 4.0839 4.0839 4.2570 4.2570 4.2570 4.2570 5.7179 5.7179 5.7179 5.7179 6.0250 6.0250 6.0250 6.0250 7.3025 7.3025 7.3025 7.3025 8.6726 8.6726 8.6726 8.6726 9.7267 9.7267 9.7267 9.7267 10.4223 10.4223 10.4223 10.4223 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): -6.2753 -6.2753 -6.2744 -6.2744 -4.8831 -4.8831 -4.8830 -4.8830 -2.5104 -2.5104 -2.4910 -2.4910 -1.4284 -1.4284 -1.4043 -1.4043 -1.3123 -1.3123 -1.2667 -1.2667 -1.0248 -1.0248 -0.9926 -0.9926 -0.7146 -0.7146 -0.6428 -0.6428 -0.5734 -0.5734 -0.5512 -0.5512 -0.3633 -0.3633 -0.3543 -0.3543 1.4758 1.4758 1.4829 1.4829 2.8328 2.8328 2.8389 2.8389 3.1700 3.1700 3.1799 3.1799 4.2927 4.2927 4.2991 4.2991 5.6653 5.6653 5.6909 5.6909 6.4015 6.4015 6.4117 6.4117 7.1029 7.1029 7.1059 7.1059 9.0420 9.0420 9.0479 9.0479 9.8173 9.8173 9.8213 9.8213 10.3752 10.3752 10.3766 10.3766 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 8.0441 ev ! total energy = -313.13773164 Ry Harris-Foulkes estimate = -313.13773164 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.58324781 Ry hartree contribution = 71.06197739 Ry xc contribution = -80.71549320 Ry ewald contribution = -239.90096803 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CdP4.save init_run : 2.57s CPU 2.76s WALL ( 1 calls) electrons : 67.01s CPU 69.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.82s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 55.09s CPU 55.90s WALL ( 10 calls) sum_band : 9.50s CPU 10.49s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.13s WALL ( 10 calls) newd : 2.30s CPU 3.21s WALL ( 10 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.10s WALL ( 441 calls) cegterg : 53.39s CPU 54.07s WALL ( 210 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.31s WALL ( 210 calls) addusdens : 1.48s CPU 2.31s WALL ( 10 calls) Called by *egterg: h_psi : 30.52s CPU 31.18s WALL ( 1018 calls) s_psi : 2.93s CPU 2.96s WALL ( 1018 calls) g_psi : 0.04s CPU 0.03s WALL ( 787 calls) cdiaghg : 17.35s CPU 17.44s WALL ( 976 calls) cegterg:over : 1.82s CPU 1.84s WALL ( 787 calls) cegterg:upda : 1.08s CPU 0.99s WALL ( 787 calls) cegterg:last : 0.31s CPU 0.34s WALL ( 212 calls) cdiaghg:chol : 0.76s CPU 0.75s WALL ( 976 calls) cdiaghg:inve : 0.46s CPU 0.49s WALL ( 976 calls) cdiaghg:para : 1.09s CPU 1.06s WALL ( 1952 calls) Called by h_psi: h_psi:vloc : 23.88s CPU 24.45s WALL ( 1018 calls) h_psi:vnl : 6.62s CPU 6.69s WALL ( 1018 calls) add_vuspsi : 3.52s CPU 3.56s WALL ( 1018 calls) General routines calbec : 4.14s CPU 4.18s WALL ( 1228 calls) fft : 0.46s CPU 0.45s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 25.96s CPU 26.70s WALL ( 225360 calls) interpolate : 0.13s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 20.18s CPU 20.84s WALL ( 225744 calls) PWSCF : 1m14.57s CPU 1m19.38s WALL This run was terminated on: 6: 5:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=