Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:37 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 86 37 10 5894 1667 236 Max 87 38 11 5903 1689 241 Sum 6229 2713 745 424625 120955 17135 bravais-lattice index = 14 lattice parameter (alat) = 12.9182 a.u. unit-cell volume = 1977.0144 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 12.918167 celldm(2)= 1.000000 celldm(3)= 1.058953 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.058953 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.944329 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Pd 18.00 106.42000 Pd( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 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 0.3147764), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3147764), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3147764), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3147764), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.3147764), wk = 0.1250000 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 = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 424625 G-vectors FFT dimensions: ( 96, 96, 108) Smooth grid: 120955 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 434, 134) NL pseudopotentials 1.46 Mb ( 217, 442) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 5899) G-vector shells 0.02 Mb ( 2901) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.55 Mb ( 434, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.81 Mb ( 442, 2, 134) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 111.99828, renormalised to 112.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 72.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.01E-04, avg # of iterations = 1.4 total cpu time spent up to now is 25.7 secs total energy = -973.74844244 Ry Harris-Foulkes estimate = -974.50227188 Ry estimated scf accuracy < 1.01757587 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-04, avg # of iterations = 4.2 total cpu time spent up to now is 36.6 secs total energy = -972.85894281 Ry Harris-Foulkes estimate = -975.10016108 Ry estimated scf accuracy < 7.18323426 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-04, avg # of iterations = 3.1 total cpu time spent up to now is 47.2 secs total energy = -974.19555285 Ry Harris-Foulkes estimate = -974.31630515 Ry estimated scf accuracy < 0.38799826 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.2 secs total energy = -974.23900776 Ry Harris-Foulkes estimate = -974.26469228 Ry estimated scf accuracy < 0.07312775 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-05, avg # of iterations = 2.4 total cpu time spent up to now is 63.3 secs total energy = -974.24622475 Ry Harris-Foulkes estimate = -974.24843874 Ry estimated scf accuracy < 0.00616224 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 4.0 total cpu time spent up to now is 74.0 secs total energy = -974.24768348 Ry Harris-Foulkes estimate = -974.24771991 Ry estimated scf accuracy < 0.00010680 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 83.6 secs total energy = -974.24771697 Ry Harris-Foulkes estimate = -974.24772981 Ry estimated scf accuracy < 0.00002409 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 2.1 total cpu time spent up to now is 91.9 secs total energy = -974.24772227 Ry Harris-Foulkes estimate = -974.24772493 Ry estimated scf accuracy < 0.00000558 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 2.1 total cpu time spent up to now is 100.0 secs total energy = -974.24772361 Ry Harris-Foulkes estimate = -974.24772403 Ry estimated scf accuracy < 0.00000114 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 108.2 secs total energy = -974.24772383 Ry Harris-Foulkes estimate = -974.24772383 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 118.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15021 PWs) bands (ev): -78.4373 -78.4373 -78.4362 -78.4362 -78.4362 -78.4362 -47.3025 -47.3025 -47.3014 -47.3014 -47.2958 -47.2958 -43.0796 -43.0796 -43.0683 -43.0683 -43.0679 -43.0679 -42.5297 -42.5297 -42.5194 -42.5194 -42.5167 -42.5167 -10.3145 -10.3145 -9.8192 -9.8192 -7.6727 -7.6727 -7.6718 -7.6718 -7.4171 -7.4171 -7.4006 -7.4006 -6.3991 -6.3991 -6.0987 -6.0987 -3.5634 -3.5634 -2.2221 -2.2221 -0.4116 -0.4116 -0.3987 -0.3987 0.0346 0.0346 0.0352 0.0352 0.0884 0.0884 0.4677 0.4677 0.5845 0.5845 0.7234 0.7234 0.7860 0.7860 1.4969 1.4969 1.5570 1.5570 1.6869 1.6869 2.9845 2.9845 2.9921 2.9921 3.0101 3.0101 3.1254 3.1254 3.2520 3.2520 3.5843 3.5843 3.7153 3.7153 3.7479 3.7479 3.7757 3.7757 3.8865 3.8865 3.9217 3.9217 3.9219 3.9219 3.9343 3.9343 3.9382 3.9382 4.2193 4.2193 4.7887 4.7887 4.9217 4.9217 4.9835 4.9835 5.4357 5.4357 5.5680 5.5680 5.5918 5.5918 5.6399 5.6399 7.2594 7.2594 8.1333 8.1333 8.1343 8.1343 8.1944 8.1944 8.2742 8.2742 9.0576 9.0576 9.0775 9.0775 9.1225 9.1225 9.9178 9.9178 10.3886 10.3886 10.4015 10.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3148 ( 15172 PWs) bands (ev): -78.4374 -78.4374 -78.4362 -78.4362 -78.4362 -78.4362 -47.3025 -47.3025 -47.3014 -47.3014 -47.2958 -47.2958 -43.0796 -43.0796 -43.0683 -43.0683 -43.0679 -43.0679 -42.5297 -42.5297 -42.5194 -42.5194 -42.5167 -42.5167 -10.2755 -10.2755 -9.8679 -9.8679 -7.6734 -7.6734 -7.6725 -7.6725 -7.4157 -7.4157 -7.3992 -7.3992 -6.3854 -6.3854 -6.1131 -6.1131 -3.4663 -3.4663 -2.3668 -2.3668 -0.3532 -0.3532 -0.3405 -0.3405 -0.1197 -0.1197 -0.0512 -0.0512 -0.0498 -0.0498 0.5780 0.5780 0.6830 0.6830 0.7390 0.7390 0.8935 0.8935 1.5548 1.5548 1.6826 1.6826 1.7307 1.7307 2.9508 2.9508 3.1284 3.1284 3.1594 3.1594 3.1985 3.1985 3.2775 3.2775 3.3879 3.3879 3.6462 3.6462 3.7443 3.7443 3.7603 3.7603 3.8529 3.8529 3.8532 3.8532 3.9077 3.9077 3.9649 3.9649 4.0778 4.0778 4.2193 4.2193 4.4326 4.4326 4.8606 4.8606 4.9220 4.9220 5.1747 5.1747 5.2945 5.2945 5.8088 5.8088 5.8868 5.8868 7.0057 7.0057 7.9367 7.9367 7.9590 7.9590 8.1576 8.1576 8.5250 8.5250 8.8265 8.8265 9.2457 9.2457 9.2674 9.2674 10.2191 10.2191 10.2326 10.2326 10.3190 10.3190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 15127 PWs) bands (ev): -78.4372 -78.4372 -78.4363 -78.4363 -78.4362 -78.4362 -47.3021 -47.3021 -47.3010 -47.3010 -47.2966 -47.2966 -43.0781 -43.0781 -43.0695 -43.0695 -43.0680 -43.0680 -42.5282 -42.5282 -42.5201 -42.5201 -42.5175 -42.5175 -10.2393 -10.2393 -9.8676 -9.8676 -7.7103 -7.7103 -7.6809 -7.6809 -7.5224 -7.5224 -7.4079 -7.4079 -6.3292 -6.3292 -6.1152 -6.1152 -3.3139 -3.3139 -2.2796 -2.2796 -0.4535 -0.4535 -0.3351 -0.3351 -0.1909 -0.1909 0.0989 0.0989 0.3343 0.3343 0.4458 0.4458 0.5753 0.5753 0.8771 0.8771 1.0072 1.0072 1.4185 1.4185 1.6287 1.6287 1.7130 1.7130 2.5749 2.5749 2.6136 2.6136 2.9384 2.9384 3.0042 3.0042 3.1693 3.1693 3.2760 3.2760 3.3158 3.3158 3.6011 3.6011 3.6813 3.6813 3.7735 3.7735 3.8743 3.8743 3.9948 3.9948 4.3641 4.3641 4.5069 4.5069 4.7118 4.7118 4.7762 4.7762 4.8634 4.8634 4.9095 4.9095 5.2112 5.2112 5.4570 5.4570 5.4958 5.4958 5.6729 5.6729 7.6196 7.6196 7.7527 7.7527 7.8588 7.8588 7.9234 7.9234 8.7250 8.7250 9.1840 9.1840 9.3867 9.3867 9.7621 9.7621 10.0720 10.0720 10.2989 10.2989 10.3206 10.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.3148 ( 15117 PWs) bands (ev): -78.4372 -78.4372 -78.4363 -78.4363 -78.4362 -78.4362 -47.3021 -47.3021 -47.3010 -47.3010 -47.2966 -47.2966 -43.0781 -43.0781 -43.0695 -43.0695 -43.0680 -43.0680 -42.5282 -42.5282 -42.5201 -42.5201 -42.5175 -42.5175 -10.2072 -10.2072 -9.9013 -9.9013 -7.7153 -7.7153 -7.6763 -7.6763 -7.5301 -7.5301 -7.4125 -7.4125 -6.3182 -6.3182 -6.1276 -6.1276 -3.2289 -3.2289 -2.3695 -2.3695 -0.4020 -0.4020 -0.2867 -0.2867 -0.1472 -0.1472 0.0321 0.0321 0.1357 0.1357 0.5583 0.5583 0.7451 0.7451 0.8604 0.8604 0.8988 0.8988 1.3665 1.3665 1.6929 1.6929 1.7329 1.7329 2.6004 2.6004 2.7092 2.7092 2.9124 2.9124 3.0295 3.0295 3.1938 3.1938 3.2513 3.2513 3.3404 3.3404 3.6234 3.6234 3.6753 3.6753 3.8190 3.8190 3.9121 3.9121 4.0336 4.0336 4.3115 4.3115 4.3980 4.3980 4.4977 4.4977 4.6458 4.6458 4.8970 4.8970 4.9765 4.9765 5.0398 5.0398 5.3122 5.3122 5.5318 5.5318 5.8526 5.8526 7.5486 7.5486 7.6832 7.6832 7.8008 7.8008 7.8827 7.8827 8.7822 8.7822 9.1416 9.1416 9.4810 9.4810 9.6255 9.6255 10.1173 10.1173 10.3045 10.3045 10.6160 10.6160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 15152 PWs) bands (ev): -78.4370 -78.4370 -78.4366 -78.4366 -78.4362 -78.4362 -47.3020 -47.3020 -47.2999 -47.2999 -47.2978 -47.2978 -43.0757 -43.0757 -43.0719 -43.0719 -43.0681 -43.0681 -42.5259 -42.5259 -42.5220 -42.5220 -42.5180 -42.5180 -10.1187 -10.1187 -9.9615 -9.9615 -7.7519 -7.7519 -7.6895 -7.6895 -7.6185 -7.6185 -7.4075 -7.4075 -6.2506 -6.2506 -6.1506 -6.1506 -2.9565 -2.9565 -2.4525 -2.4525 -0.6454 -0.6454 -0.2887 -0.2887 -0.0809 -0.0809 0.2372 0.2372 0.4423 0.4423 0.4874 0.4874 0.4998 0.4998 1.1181 1.1181 1.1822 1.1822 1.4650 1.4650 1.6293 1.6293 1.7477 1.7477 2.1853 2.1853 2.3897 2.3897 2.4466 2.4466 2.6406 2.6406 2.9842 2.9842 3.2252 3.2252 3.2640 3.2640 3.5437 3.5437 3.7561 3.7561 3.8399 3.8399 3.8801 3.8801 4.2475 4.2475 4.2984 4.2984 4.7222 4.7222 4.7756 4.7756 4.9150 4.9150 4.9221 4.9221 5.0613 5.0613 5.1166 5.1166 5.3347 5.3347 5.4268 5.4268 5.7098 5.7098 7.2618 7.2618 7.5871 7.5871 7.6607 7.6607 8.2259 8.2259 8.8097 8.8097 9.4775 9.4775 9.6943 9.6943 9.8905 9.8905 10.1916 10.1916 10.4209 10.4209 10.5117 10.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.3148 ( 15140 PWs) bands (ev): -78.4370 -78.4370 -78.4366 -78.4366 -78.4362 -78.4362 -47.3020 -47.3020 -47.2999 -47.2999 -47.2978 -47.2978 -43.0757 -43.0757 -43.0719 -43.0719 -43.0681 -43.0681 -42.5259 -42.5259 -42.5220 -42.5220 -42.5180 -42.5180 -10.1009 -10.1009 -9.9721 -9.9721 -7.7602 -7.7602 -7.6838 -7.6838 -7.6355 -7.6355 -7.4137 -7.4137 -6.2530 -6.2530 -6.1531 -6.1531 -2.8824 -2.8824 -2.4874 -2.4874 -0.5283 -0.5283 -0.2320 -0.2320 -0.0234 -0.0234 0.1608 0.1608 0.3256 0.3256 0.4604 0.4604 0.6970 0.6970 1.0861 1.0861 1.1764 1.1764 1.2035 1.2035 1.4792 1.4792 1.7111 1.7111 2.1592 2.1592 2.5031 2.5031 2.6421 2.6421 2.6837 2.6837 2.9174 2.9174 3.3181 3.3181 3.3707 3.3707 3.5721 3.5721 3.6485 3.6485 3.7558 3.7558 3.8662 3.8662 4.2967 4.2967 4.3214 4.3214 4.5952 4.5952 4.7589 4.7589 4.9039 4.9039 4.9736 4.9736 5.0660 5.0660 5.1197 5.1197 5.2462 5.2462 5.2821 5.2821 5.6995 5.6995 7.4324 7.4324 7.4811 7.4811 7.7448 7.7448 8.4047 8.4047 8.5705 8.5705 9.5320 9.5320 9.7363 9.7363 9.8999 9.8999 10.2366 10.2366 10.3911 10.3911 10.7747 10.7747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 15152 PWs) bands (ev): -78.4370 -78.4370 -78.4366 -78.4366 -78.4362 -78.4362 -47.3020 -47.3020 -47.2999 -47.2999 -47.2978 -47.2978 -43.0757 -43.0757 -43.0719 -43.0719 -43.0681 -43.0681 -42.5259 -42.5259 -42.5220 -42.5220 -42.5180 -42.5180 -10.1225 -10.1225 -9.9567 -9.9567 -7.8229 -7.8229 -7.6405 -7.6405 -7.5222 -7.5222 -7.4839 -7.4839 -6.2468 -6.2468 -6.1531 -6.1531 -2.9472 -2.9472 -2.4630 -2.4630 -0.6920 -0.6920 -0.2328 -0.2328 -0.1096 -0.1096 0.1974 0.1974 0.4411 0.4411 0.5128 0.5128 0.7220 0.7220 0.9322 0.9322 1.1808 1.1808 1.3900 1.3900 1.5438 1.5438 1.8478 1.8478 2.3172 2.3172 2.4676 2.4676 2.5401 2.5401 2.6024 2.6024 2.8195 2.8195 2.9367 2.9367 3.4607 3.4607 3.5265 3.5265 3.5767 3.5767 3.9844 3.9844 4.0586 4.0586 4.2730 4.2730 4.4290 4.4290 4.6290 4.6290 4.7190 4.7190 4.8355 4.8355 4.9638 4.9638 5.0061 5.0061 5.0885 5.0885 5.3081 5.3081 5.4909 5.4909 5.6914 5.6914 7.2870 7.2870 7.5610 7.5610 7.5867 7.5867 8.3447 8.3447 9.0020 9.0020 9.1855 9.1855 9.6400 9.6400 9.8588 9.8588 10.3322 10.3322 10.4523 10.4523 10.5406 10.5406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.3148 ( 15122 PWs) bands (ev): -78.4370 -78.4370 -78.4366 -78.4366 -78.4362 -78.4362 -47.3020 -47.3020 -47.2999 -47.2999 -47.2978 -47.2978 -43.0757 -43.0757 -43.0719 -43.0719 -43.0681 -43.0681 -42.5259 -42.5259 -42.5220 -42.5220 -42.5180 -42.5180 -10.1044 -10.1044 -9.9678 -9.9678 -7.8159 -7.8159 -7.6527 -7.6527 -7.5379 -7.5379 -7.4914 -7.4914 -6.2413 -6.2413 -6.1601 -6.1601 -2.8873 -2.8873 -2.4738 -2.4738 -0.6421 -0.6421 -0.1326 -0.1326 -0.0282 -0.0282 0.1061 0.1061 0.3387 0.3387 0.5967 0.5967 0.7548 0.7548 0.9190 0.9190 1.1506 1.1506 1.3273 1.3273 1.3663 1.3663 1.7486 1.7486 2.2649 2.2649 2.5643 2.5643 2.6250 2.6250 2.6987 2.6987 2.7991 2.7991 2.9407 2.9407 3.4447 3.4447 3.5894 3.5894 3.7299 3.7299 3.9317 3.9317 4.0749 4.0749 4.2036 4.2036 4.3668 4.3668 4.5978 4.5978 4.6369 4.6369 4.8417 4.8417 4.9213 4.9213 5.0216 5.0216 5.1071 5.1071 5.2782 5.2782 5.3896 5.3896 5.6531 5.6531 7.4317 7.4317 7.5333 7.5333 7.6302 7.6302 8.3592 8.3592 8.9607 8.9607 9.1204 9.1204 9.7710 9.7710 9.9839 9.9839 10.1787 10.1787 10.4852 10.4852 10.8025 10.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.3148 ( 15117 PWs) bands (ev): -78.4372 -78.4372 -78.4363 -78.4363 -78.4362 -78.4362 -47.3021 -47.3021 -47.3010 -47.3010 -47.2966 -47.2966 -43.0781 -43.0781 -43.0695 -43.0695 -43.0680 -43.0680 -42.5282 -42.5282 -42.5201 -42.5201 -42.5175 -42.5175 -10.2074 -10.2074 -9.9010 -9.9010 -7.7127 -7.7127 -7.6801 -7.6801 -7.5338 -7.5338 -7.4082 -7.4082 -6.3134 -6.3134 -6.1314 -6.1314 -3.2381 -3.2381 -2.3577 -2.3577 -0.3835 -0.3835 -0.2684 -0.2684 -0.1724 -0.1724 0.0165 0.0165 0.1216 0.1216 0.5642 0.5642 0.7391 0.7391 0.8254 0.8254 0.9518 0.9518 1.3932 1.3932 1.6904 1.6904 1.7012 1.7012 2.6227 2.6227 2.6729 2.6729 2.8789 2.8789 3.0433 3.0433 3.1606 3.1606 3.3976 3.3976 3.4288 3.4288 3.5270 3.5270 3.6003 3.6003 3.7361 3.7361 3.8759 3.8759 4.1242 4.1242 4.3560 4.3560 4.4318 4.4318 4.5087 4.5087 4.6408 4.6408 4.7626 4.7626 5.0153 5.0153 5.1402 5.1402 5.2326 5.2326 5.6848 5.6848 5.7477 5.7477 7.5600 7.5600 7.6171 7.6171 7.7390 7.7390 7.9494 7.9494 8.7824 8.7824 9.2439 9.2439 9.4829 9.4829 9.5028 9.5028 10.2621 10.2621 10.2735 10.2735 10.5297 10.5297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6440 ev ! total energy = -974.24772384 Ry Harris-Foulkes estimate = -974.24772384 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -839.78119523 Ry hartree contribution = 455.23924644 Ry xc contribution = -142.30899699 Ry ewald contribution = -447.39677805 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file P2Pd3S8.save init_run : 3.16s CPU 3.40s WALL ( 1 calls) electrons : 104.99s CPU 109.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.21s CPU 2.25s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 86.17s CPU 86.89s WALL ( 12 calls) sum_band : 15.05s CPU 16.83s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.21s CPU 0.21s WALL ( 12 calls) newd : 3.43s CPU 5.32s WALL ( 12 calls) mix_rho : 0.17s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 225 calls) cegterg : 82.27s CPU 82.94s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.68s WALL ( 108 calls) addusdens : 2.28s CPU 3.95s WALL ( 12 calls) Called by *egterg: h_psi : 53.35s CPU 53.96s WALL ( 418 calls) s_psi : 4.71s CPU 4.74s WALL ( 418 calls) g_psi : 0.06s CPU 0.07s WALL ( 301 calls) cdiaghg : 17.67s CPU 17.76s WALL ( 400 calls) cegterg:over : 3.32s CPU 3.33s WALL ( 301 calls) cegterg:upda : 2.18s CPU 2.19s WALL ( 301 calls) cegterg:last : 0.96s CPU 0.92s WALL ( 108 calls) cdiaghg:chol : 0.63s CPU 0.63s WALL ( 400 calls) cdiaghg:inve : 0.48s CPU 0.50s WALL ( 400 calls) cdiaghg:para : 1.21s CPU 1.19s WALL ( 800 calls) Called by h_psi: h_psi:vloc : 43.36s CPU 43.99s WALL ( 418 calls) h_psi:vnl : 9.86s CPU 9.85s WALL ( 418 calls) add_vuspsi : 4.91s CPU 4.92s WALL ( 418 calls) General routines calbec : 6.67s CPU 6.65s WALL ( 526 calls) fft : 0.71s CPU 0.67s WALL ( 366 calls) ffts : 0.05s CPU 0.07s WALL ( 96 calls) fftw : 49.21s CPU 49.98s WALL ( 183976 calls) interpolate : 0.27s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 36.13s CPU 36.71s WALL ( 184438 calls) PWSCF : 1m55.58s CPU 2m 4.67s WALL This run was terminated on: 8:35:42 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=