Program PWSCF v.5.1.1 starts on 24Aug2015 at 11: 4:17 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 18 13 4 356 220 38 Max 20 14 5 358 232 42 Sum 871 649 199 17153 10849 1893 bravais-lattice index = 14 lattice parameter (alat) = 7.2836 a.u. unit-cell volume = 273.2230 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 7.283566 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Ga 13.00 69.72300 Ga( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 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 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 17153 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 10849 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 26) NL pseudopotentials 0.02 Mb ( 29, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 358) G-vector shells 0.00 Mb ( 160) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 58, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 17.99713, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 56.7 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 1.2 total cpu time spent up to now is 66.7 secs total energy = -185.11382057 Ry Harris-Foulkes estimate = -185.13597600 Ry estimated scf accuracy < 0.07452502 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 69.6 secs total energy = -185.11499058 Ry Harris-Foulkes estimate = -185.11883073 Ry estimated scf accuracy < 0.01745888 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-05, avg # of iterations = 2.0 total cpu time spent up to now is 72.5 secs total energy = -185.11615057 Ry Harris-Foulkes estimate = -185.11641486 Ry estimated scf accuracy < 0.00319025 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 2.0 total cpu time spent up to now is 75.2 secs total energy = -185.11624780 Ry Harris-Foulkes estimate = -185.11625294 Ry estimated scf accuracy < 0.00018011 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.4 total cpu time spent up to now is 78.6 secs total energy = -185.11626261 Ry Harris-Foulkes estimate = -185.11626621 Ry estimated scf accuracy < 0.00001028 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 2.3 total cpu time spent up to now is 81.6 secs total energy = -185.11626587 Ry Harris-Foulkes estimate = -185.11626564 Ry estimated scf accuracy < 0.00000174 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 84.5 secs total energy = -185.11626625 Ry Harris-Foulkes estimate = -185.11626620 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.2 secs total energy = -185.11626626 Ry Harris-Foulkes estimate = -185.11626627 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 90.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.6499 -7.6499 -7.6499 -7.6499 -7.2321 -7.2321 -7.1649 -7.1649 -7.1649 -7.1649 -5.4051 -5.4051 7.0374 7.0374 7.1218 7.1218 7.1218 7.1218 8.9132 8.9132 10.8744 10.8744 11.0424 11.0424 11.0424 11.0424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1357 PWs) bands (ev): -7.6527 -7.6527 -7.6511 -7.6462 -7.2338 -7.2338 -7.1699 -7.1699 -7.1641 -7.1586 -5.2017 -5.2017 5.4641 5.4641 6.8343 6.8343 6.8920 6.8956 9.5394 9.5394 11.2719 11.2719 11.3894 11.3908 11.5768 11.5768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1351 PWs) bands (ev): -7.6605 -7.6605 -7.6493 -7.6424 -7.2358 -7.2358 -7.1802 -7.1802 -7.1562 -7.1485 -4.6263 -4.6263 3.2169 3.2169 6.3982 6.3982 6.4610 6.4654 9.2483 9.2483 11.7942 11.7942 11.8870 11.8901 13.4451 13.4451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1350 PWs) bands (ev): -7.6693 -7.6693 -7.6460 -7.6412 -7.2350 -7.2350 -7.1888 -7.1888 -7.1456 -7.1402 -3.8242 -3.8242 1.3236 1.3236 6.0610 6.0610 6.1279 6.1308 8.8942 8.8942 11.8516 11.8516 11.9219 11.9234 15.1184 15.1184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1350 PWs) bands (ev): -7.6732 -7.6732 -7.6427 -7.6427 -7.2340 -7.2340 -7.1921 -7.1921 -7.1389 -7.1389 -3.3325 -3.3325 0.4574 0.4574 5.9398 5.9398 6.0092 6.0092 8.7655 8.7655 11.7851 11.7851 11.8476 11.8476 15.3863 15.3863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1357 PWs) bands (ev): -7.6527 -7.6527 -7.6511 -7.6462 -7.2338 -7.2338 -7.1699 -7.1699 -7.1641 -7.1586 -5.2017 -5.2017 5.4641 5.4641 6.8343 6.8343 6.8920 6.8956 9.5394 9.5394 11.2719 11.2719 11.3894 11.3908 11.5768 11.5768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1355 PWs) bands (ev): -7.6571 -7.6571 -7.6447 -7.6447 -7.2349 -7.2349 -7.1668 -7.1668 -7.1639 -7.1639 -5.1343 -5.1343 5.5430 5.5430 6.4278 6.4278 6.4646 6.4646 10.0653 10.0653 10.5950 10.5950 11.8883 11.8883 11.9763 11.9763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1346 PWs) bands (ev): -7.6697 -7.6592 -7.6431 -7.6379 -7.2463 -7.2290 -7.1741 -7.1720 -7.1586 -7.1548 -4.6830 -4.6808 3.8098 3.8176 5.9381 5.9533 5.9989 6.0091 10.0309 10.0343 10.9907 11.0281 12.6507 12.6631 12.7915 12.7975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1339 PWs) bands (ev): -7.6837 -7.6615 -7.6408 -7.6335 -7.2571 -7.2194 -7.1843 -7.1789 -7.1484 -7.1456 -3.9390 -3.9359 1.9066 1.9079 5.4017 5.4253 5.6705 5.6722 9.8207 9.8263 11.5193 11.5222 12.7752 12.7766 13.4925 13.5191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1350 PWs) bands (ev): -7.6919 -7.6637 -7.6384 -7.6322 -7.2621 -7.2103 -7.1938 -7.1825 -7.1412 -7.1411 -3.2548 -3.2526 0.6507 0.6541 4.9727 4.9907 5.6623 5.6642 9.6742 9.6787 11.5746 11.5846 12.4930 12.4936 15.0880 15.1160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1359 PWs) bands (ev): -7.6901 -7.6636 -7.6372 -7.6336 -7.2621 -7.2098 -7.1953 -7.1815 -7.1437 -7.1411 -3.4327 -3.4299 0.9498 0.9527 4.8203 4.8359 5.9306 5.9338 9.7455 9.7473 11.7660 11.7739 12.2655 12.2660 15.1166 15.1379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1348 PWs) bands (ev): -7.6790 -7.6611 -7.6383 -7.6373 -7.2565 -7.2187 -7.1864 -7.1765 -7.1517 -7.1474 -4.2112 -4.2073 2.5081 2.5111 5.0213 5.0394 6.3885 6.3928 10.0042 10.0071 11.9707 11.9841 12.0495 12.0517 13.5092 13.5134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1365 PWs) bands (ev): -7.6638 -7.6575 -7.6441 -7.6423 -7.2448 -7.2276 -7.1767 -7.1712 -7.1603 -7.1552 -4.8750 -4.8725 4.3150 4.3276 5.7329 5.7576 6.8222 6.8266 10.1024 10.1160 11.3479 11.4441 11.4878 11.5134 12.6736 12.7226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1351 PWs) bands (ev): -7.6605 -7.6605 -7.6493 -7.6424 -7.2358 -7.2358 -7.1802 -7.1802 -7.1562 -7.1485 -4.6263 -4.6263 3.2169 3.2169 6.3982 6.3982 6.4610 6.4654 9.2483 9.2483 11.7942 11.7942 11.8870 11.8901 13.4451 13.4451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1346 PWs) bands (ev): -7.6697 -7.6592 -7.6431 -7.6379 -7.2463 -7.2290 -7.1741 -7.1720 -7.1586 -7.1548 -4.6830 -4.6808 3.8098 3.8176 5.9381 5.9533 5.9989 6.0091 10.0309 10.0343 10.9907 11.0281 12.6507 12.6631 12.7915 12.7975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1355 PWs) bands (ev): -7.6731 -7.6731 -7.6340 -7.6340 -7.2406 -7.2406 -7.1656 -7.1656 -7.1585 -7.1585 -4.3645 -4.3645 3.4198 3.4198 5.3967 5.3967 5.4232 5.4232 9.2793 9.2793 10.8170 10.8170 13.8075 13.8075 13.8838 13.8838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1345 PWs) bands (ev): -7.6911 -7.6707 -7.6321 -7.6257 -7.2598 -7.2253 -7.1702 -7.1669 -7.1539 -7.1478 -3.7318 -3.7293 2.1341 2.1383 4.6745 4.7001 5.0763 5.0780 9.4164 9.4201 10.7463 10.7556 13.7904 13.8098 14.4243 14.4281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1348 PWs) bands (ev): -7.7035 -7.6676 -7.6307 -7.6190 -7.2760 -7.2113 -7.1739 -7.1730 -7.1493 -7.1415 -3.0115 -3.0098 0.9610 0.9645 3.8461 3.8699 5.0595 5.0614 9.5566 9.5603 12.0217 12.0271 13.6635 13.7031 14.1623 14.1660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1339 PWs) bands (ev): -7.7053 -7.6654 -7.6308 -7.6165 -7.2820 -7.2010 -7.1864 -7.1734 -7.1462 -7.1418 -2.8823 -2.8811 0.7914 0.7992 3.4104 3.4302 5.3610 5.3639 9.8197 9.8284 12.7396 12.7579 13.6786 13.6804 14.6574 14.6813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1340 PWs) bands (ev): -7.6964 -7.6638 -7.6334 -7.6227 -7.2750 -7.2022 -7.1929 -7.1732 -7.1470 -7.1458 -3.5227 -3.5183 1.6841 1.6848 3.6872 3.7078 5.8885 5.8925 10.2563 10.2690 12.7790 12.8101 12.9431 12.9491 13.3590 13.4132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1348 PWs) bands (ev): -7.6790 -7.6611 -7.6383 -7.6373 -7.2565 -7.2187 -7.1864 -7.1765 -7.1517 -7.1474 -4.2112 -4.2073 2.5081 2.5111 5.0213 5.0394 6.3885 6.3928 10.0042 10.0071 11.9707 11.9841 12.0495 12.0517 13.5092 13.5134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1350 PWs) bands (ev): -7.6693 -7.6693 -7.6460 -7.6412 -7.2350 -7.2350 -7.1888 -7.1888 -7.1456 -7.1402 -3.8242 -3.8242 1.3236 1.3236 6.0610 6.0610 6.1279 6.1308 8.8942 8.8942 11.8516 11.8516 11.9219 11.9234 15.1184 15.1184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1339 PWs) bands (ev): -7.6837 -7.6615 -7.6408 -7.6335 -7.2571 -7.2194 -7.1843 -7.1789 -7.1484 -7.1456 -3.9390 -3.9359 1.9066 1.9079 5.4017 5.4253 5.6705 5.6722 9.8207 9.8263 11.5193 11.5222 12.7752 12.7766 13.4925 13.5191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1345 PWs) bands (ev): -7.6911 -7.6707 -7.6321 -7.6257 -7.2598 -7.2253 -7.1702 -7.1669 -7.1539 -7.1478 -3.7318 -3.7293 2.1341 2.1383 4.6745 4.7001 5.0763 5.0780 9.4164 9.4201 10.7463 10.7556 13.7904 13.8098 14.4243 14.4281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1359 PWs) bands (ev): -7.6886 -7.6886 -7.6246 -7.6246 -7.2433 -7.2433 -7.1657 -7.1657 -7.1456 -7.1456 -3.2378 -3.2378 1.4379 1.4379 4.6571 4.6571 4.6812 4.6812 8.7398 8.7398 9.6209 9.6209 15.9944 15.9944 16.0718 16.0718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1343 PWs) bands (ev): -7.7046 -7.6792 -7.6247 -7.6179 -7.2659 -7.2233 -7.1684 -7.1608 -7.1505 -7.1379 -2.6490 -2.6488 0.6744 0.6778 3.9358 3.9567 4.5819 4.5835 8.9967 8.9970 9.9564 9.9678 15.9172 15.9302 16.2683 16.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1350 PWs) bands (ev): -7.7107 -7.6703 -7.6265 -7.6126 -7.2828 -7.2091 -7.1700 -7.1661 -7.1529 -7.1386 -2.4686 -2.4665 0.5408 0.5507 3.1438 3.1660 4.8363 4.8385 9.2826 9.2884 11.8951 11.8995 15.3144 15.3268 15.3620 15.3822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1339 PWs) bands (ev): -7.7053 -7.6654 -7.6308 -7.6165 -7.2820 -7.2010 -7.1864 -7.1734 -7.1462 -7.1418 -2.8823 -2.8811 0.7914 0.7992 3.4104 3.4302 5.3610 5.3639 9.8197 9.8284 12.7396 12.7579 13.6786 13.6804 14.6574 14.6813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1359 PWs) bands (ev): -7.6901 -7.6636 -7.6372 -7.6336 -7.2621 -7.2098 -7.1953 -7.1815 -7.1437 -7.1411 -3.4327 -3.4299 0.9498 0.9527 4.8203 4.8359 5.9306 5.9338 9.7455 9.7473 11.7660 11.7739 12.2655 12.2660 15.1166 15.1379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1350 PWs) bands (ev): -7.6732 -7.6732 -7.6427 -7.6427 -7.2340 -7.2340 -7.1921 -7.1921 -7.1389 -7.1389 -3.3325 -3.3325 0.4574 0.4574 5.9398 5.9398 6.0092 6.0092 8.7655 8.7655 11.7851 11.7851 11.8476 11.8476 15.3863 15.3863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1350 PWs) bands (ev): -7.6919 -7.6637 -7.6384 -7.6322 -7.2621 -7.2103 -7.1938 -7.1825 -7.1412 -7.1411 -3.2548 -3.2526 0.6507 0.6541 4.9727 4.9907 5.6623 5.6642 9.6742 9.6787 11.5746 11.5846 12.4930 12.4936 15.0880 15.1160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1348 PWs) bands (ev): -7.7035 -7.6676 -7.6307 -7.6190 -7.2760 -7.2113 -7.1739 -7.1730 -7.1493 -7.1415 -3.0115 -3.0098 0.9610 0.9645 3.8461 3.8699 5.0595 5.0614 9.5566 9.5603 12.0217 12.0271 13.6635 13.7031 14.1623 14.1660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1343 PWs) bands (ev): -7.7046 -7.6792 -7.6247 -7.6179 -7.2659 -7.2233 -7.1684 -7.1608 -7.1505 -7.1379 -2.6490 -2.6488 0.6744 0.6778 3.9358 3.9567 4.5819 4.5835 8.9967 8.9970 9.9564 9.9678 15.9172 15.9302 16.2683 16.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1362 PWs) bands (ev): -7.6950 -7.6950 -7.6211 -7.6211 -7.2436 -7.2436 -7.1655 -7.1655 -7.1393 -7.1393 -2.4320 -2.4320 0.3366 0.3366 4.3961 4.3961 4.4197 4.4197 8.7530 8.7530 8.9202 8.9202 17.6271 17.6271 17.7210 17.7211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1346 PWs) bands (ev): -7.6697 -7.6592 -7.6431 -7.6379 -7.2463 -7.2290 -7.1741 -7.1720 -7.1586 -7.1548 -4.6830 -4.6808 3.8098 3.8176 5.9381 5.9533 5.9989 6.0091 10.0309 10.0343 10.9907 11.0281 12.6507 12.6631 12.7915 12.7975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1365 PWs) bands (ev): -7.6638 -7.6575 -7.6441 -7.6423 -7.2448 -7.2276 -7.1767 -7.1712 -7.1603 -7.1552 -4.8750 -4.8725 4.3150 4.3276 5.7329 5.7576 6.8222 6.8266 10.1024 10.1160 11.3479 11.4441 11.4878 11.5134 12.6736 12.7226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1343 PWs) bands (ev): -7.6846 -7.6628 -7.6370 -7.6305 -7.2604 -7.2201 -7.1780 -7.1710 -7.1524 -7.1517 -4.1394 -4.1355 2.7406 2.7477 4.6840 4.7075 5.8116 5.8366 10.3792 10.3890 11.1621 11.2131 12.5059 12.5459 13.5953 13.6600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1346 PWs) bands (ev): -7.6985 -7.6638 -7.6331 -7.6233 -7.2743 -7.2069 -7.1853 -7.1735 -7.1468 -7.1450 -3.3839 -3.3805 1.3895 1.3915 4.0445 4.0660 5.3587 5.3838 10.5635 10.5679 11.5245 11.5674 12.7694 12.8121 14.1852 14.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1356 PWs) bands (ev): -7.7039 -7.6641 -7.6319 -7.6205 -7.2795 -7.1960 -7.1939 -7.1749 -7.1437 -7.1428 -2.9269 -2.9255 0.6701 0.6770 3.8878 3.9097 5.1456 5.1713 10.5477 10.5498 11.3785 11.4214 13.5427 13.5598 14.9968 15.0321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1339 PWs) bands (ev): -7.6837 -7.6615 -7.6408 -7.6335 -7.2571 -7.2194 -7.1843 -7.1789 -7.1484 -7.1456 -3.9390 -3.9359 1.9066 1.9079 5.4017 5.4253 5.6705 5.6722 9.8207 9.8263 11.5193 11.5222 12.7752 12.7766 13.4925 13.5191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1348 PWs) bands (ev): -7.6790 -7.6611 -7.6383 -7.6373 -7.2565 -7.2187 -7.1864 -7.1765 -7.1517 -7.1474 -4.2112 -4.2073 2.5081 2.5111 5.0213 5.0394 6.3885 6.3928 10.0042 10.0071 11.9707 11.9841 12.0495 12.0517 13.5092 13.5134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1343 PWs) bands (ev): -7.6846 -7.6628 -7.6370 -7.6305 -7.2604 -7.2201 -7.1780 -7.1710 -7.1524 -7.1517 -4.1394 -4.1355 2.7406 2.7477 4.6840 4.7075 5.8116 5.8366 10.3792 10.3890 11.1621 11.2131 12.5059 12.5459 13.5953 13.6600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1345 PWs) bands (ev): -7.6911 -7.6707 -7.6321 -7.6257 -7.2598 -7.2253 -7.1702 -7.1669 -7.1539 -7.1478 -3.7318 -3.7293 2.1341 2.1383 4.6745 4.7001 5.0763 5.0780 9.4164 9.4201 10.7463 10.7556 13.7904 13.8098 14.4243 14.4281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1339 PWs) bands (ev): -7.7032 -7.6707 -7.6275 -7.6197 -7.2729 -7.2153 -7.1708 -7.1648 -7.1532 -7.1419 -3.0892 -3.0874 1.2687 1.2704 4.0178 4.0400 4.5880 4.6175 9.9218 9.9339 10.5691 10.5737 13.6243 13.6786 15.9642 16.0431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1347 PWs) bands (ev): -7.7115 -7.6668 -7.6256 -7.6142 -7.2873 -7.2012 -7.1752 -7.1681 -7.1501 -7.1413 -2.5622 -2.5610 0.6635 0.6721 3.3653 3.3874 4.4050 4.4307 10.3190 10.3328 11.9733 11.9793 13.2762 13.3384 15.2241 15.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1342 PWs) bands (ev): -7.7096 -7.6646 -7.6275 -7.6143 -7.2883 -7.1923 -7.1879 -7.1700 -7.1456 -7.1449 -2.7458 -2.7454 0.8664 0.8747 3.2139 3.2341 4.7627 4.7872 10.7107 10.7209 12.5823 12.5910 12.6770 12.7154 15.1637 15.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1346 PWs) bands (ev): -7.6985 -7.6638 -7.6331 -7.6233 -7.2743 -7.2069 -7.1853 -7.1735 -7.1468 -7.1450 -3.3839 -3.3805 1.3895 1.3915 4.0445 4.0660 5.3587 5.3838 10.5635 10.5679 11.5245 11.5674 12.7694 12.8121 14.1852 14.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1350 PWs) bands (ev): -7.6919 -7.6637 -7.6384 -7.6322 -7.2621 -7.2103 -7.1938 -7.1825 -7.1412 -7.1411 -3.2548 -3.2526 0.6507 0.6541 4.9727 4.9907 5.6623 5.6642 9.6742 9.6787 11.5746 11.5846 12.4930 12.4936 15.0880 15.1160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1359 PWs) bands (ev): -7.6901 -7.6636 -7.6372 -7.6336 -7.2621 -7.2098 -7.1953 -7.1815 -7.1437 -7.1411 -3.4327 -3.4299 0.9498 0.9527 4.8203 4.8359 5.9306 5.9338 9.7455 9.7473 11.7660 11.7739 12.2655 12.2660 15.1166 15.1379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1346 PWs) bands (ev): -7.6985 -7.6638 -7.6331 -7.6233 -7.2743 -7.2069 -7.1853 -7.1735 -7.1468 -7.1450 -3.3839 -3.3805 1.3895 1.3915 4.0445 4.0660 5.3587 5.3838 10.5635 10.5679 11.5245 11.5674 12.7694 12.8121 14.1852 14.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1339 PWs) bands (ev): -7.7032 -7.6707 -7.6275 -7.6197 -7.2729 -7.2153 -7.1708 -7.1648 -7.1532 -7.1419 -3.0892 -3.0874 1.2687 1.2704 4.0178 4.0400 4.5880 4.6175 9.9218 9.9339 10.5691 10.5737 13.6243 13.6786 15.9642 16.0431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1343 PWs) bands (ev): -7.7046 -7.6792 -7.6247 -7.6179 -7.2659 -7.2233 -7.1684 -7.1608 -7.1505 -7.1379 -2.6490 -2.6488 0.6744 0.6778 3.9358 3.9567 4.5819 4.5835 8.9967 8.9970 9.9564 9.9678 15.9172 15.9302 16.2683 16.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1350 PWs) bands (ev): -7.7104 -7.6744 -7.6233 -7.6159 -7.2771 -7.2136 -7.1691 -7.1574 -7.1555 -7.1374 -2.3876 -2.3855 0.4293 0.4365 3.9176 3.9334 3.9853 4.0222 9.8536 9.8804 10.0332 10.0435 15.5740 15.5942 15.6686 15.7155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1347 PWs) bands (ev): -7.7115 -7.6668 -7.6256 -7.6142 -7.2873 -7.2012 -7.1752 -7.1681 -7.1501 -7.1413 -2.5622 -2.5610 0.6635 0.6721 3.3653 3.3874 4.4050 4.4307 10.3190 10.3328 11.9733 11.9793 13.2762 13.3384 15.2241 15.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1356 PWs) bands (ev): -7.7039 -7.6641 -7.6319 -7.6205 -7.2795 -7.1960 -7.1939 -7.1749 -7.1437 -7.1428 -2.9269 -2.9255 0.6701 0.6770 3.8878 3.9097 5.1456 5.1713 10.5477 10.5498 11.3785 11.4214 13.5427 13.5598 14.9968 15.0321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1348 PWs) bands (ev): -7.7035 -7.6676 -7.6307 -7.6190 -7.2760 -7.2113 -7.1739 -7.1730 -7.1493 -7.1415 -3.0115 -3.0098 0.9610 0.9645 3.8461 3.8699 5.0595 5.0614 9.5566 9.5603 12.0217 12.0271 13.6635 13.7031 14.1623 14.1660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1346 PWs) bands (ev): -7.6985 -7.6638 -7.6331 -7.6233 -7.2743 -7.2069 -7.1853 -7.1735 -7.1468 -7.1450 -3.3839 -3.3805 1.3895 1.3915 4.0445 4.0660 5.3587 5.3838 10.5635 10.5679 11.5245 11.5674 12.7694 12.8121 14.1852 14.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1340 PWs) bands (ev): -7.6964 -7.6638 -7.6334 -7.6227 -7.2750 -7.2022 -7.1929 -7.1732 -7.1470 -7.1458 -3.5227 -3.5183 1.6841 1.6848 3.6872 3.7078 5.8885 5.8925 10.2563 10.2690 12.7790 12.8101 12.9431 12.9491 13.3590 13.4132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1347 PWs) bands (ev): -7.7115 -7.6668 -7.6256 -7.6142 -7.2873 -7.2012 -7.1752 -7.1681 -7.1501 -7.1413 -2.5622 -2.5610 0.6635 0.6721 3.3653 3.3874 4.4050 4.4307 10.3190 10.3328 11.9733 11.9793 13.2762 13.3384 15.2241 15.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1348 PWs) bands (ev): -7.7154 -7.6649 -7.6220 -7.6135 -7.2947 -7.1880 -7.1820 -7.1674 -7.1460 -7.1459 -2.3413 -2.3378 0.5378 0.5492 3.5062 3.5244 3.6478 3.6974 11.8020 11.8056 11.9426 11.9704 13.1375 13.2440 13.2471 13.2769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1339 PWs) bands (ev): -7.7053 -7.6654 -7.6308 -7.6165 -7.2820 -7.2010 -7.1864 -7.1734 -7.1462 -7.1418 -2.8823 -2.8811 0.7914 0.7992 3.4104 3.4302 5.3610 5.3639 9.8197 9.8284 12.7396 12.7579 13.6786 13.6804 14.6574 14.6813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1356 PWs) bands (ev): -7.7039 -7.6641 -7.6319 -7.6205 -7.2795 -7.1960 -7.1939 -7.1749 -7.1437 -7.1428 -2.9269 -2.9255 0.6701 0.6770 3.8878 3.9097 5.1456 5.1713 10.5477 10.5498 11.3785 11.4214 13.5427 13.5598 14.9968 15.0321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1342 PWs) bands (ev): -7.7096 -7.6646 -7.6275 -7.6143 -7.2883 -7.1923 -7.1879 -7.1700 -7.1456 -7.1449 -2.7458 -2.7454 0.8664 0.8747 3.2139 3.2341 4.7627 4.7872 10.7107 10.7209 12.5823 12.5910 12.6770 12.7154 15.1637 15.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1347 PWs) bands (ev): -7.7115 -7.6668 -7.6256 -7.6142 -7.2873 -7.2012 -7.1752 -7.1681 -7.1501 -7.1413 -2.5622 -2.5610 0.6635 0.6721 3.3653 3.3874 4.4050 4.4307 10.3190 10.3328 11.9733 11.9793 13.2762 13.3384 15.2241 15.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1350 PWs) bands (ev): -7.7107 -7.6703 -7.6265 -7.6126 -7.2828 -7.2091 -7.1700 -7.1661 -7.1529 -7.1386 -2.4686 -2.4665 0.5408 0.5507 3.1438 3.1660 4.8363 4.8385 9.2826 9.2884 11.8951 11.8995 15.3144 15.3268 15.3620 15.3822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1892 ev ! total energy = -185.11626627 Ry Harris-Foulkes estimate = -185.11626627 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -113.64450434 Ry hartree contribution = 72.92902230 Ry xc contribution = -47.92846332 Ry ewald contribution = -96.47232092 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaP.save init_run : 8.10s CPU 27.31s WALL ( 1 calls) electrons : 30.39s CPU 33.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 3.23s WALL ( 1 calls) potinit : 0.47s CPU 2.27s WALL ( 1 calls) Called by electrons: c_bands : 25.20s CPU 25.60s WALL ( 10 calls) sum_band : 4.02s CPU 4.75s WALL ( 10 calls) v_of_rho : 0.24s CPU 1.12s WALL ( 10 calls) v_h : 0.02s CPU 0.11s WALL ( 10 calls) v_xc : 0.21s CPU 0.62s WALL ( 10 calls) newd : 0.57s CPU 1.71s WALL ( 10 calls) mix_rho : 0.35s CPU 1.38s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 1365 calls) cegterg : 24.09s CPU 24.05s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.41s WALL ( 650 calls) addusdens : 0.15s CPU 0.16s WALL ( 10 calls) Called by *egterg: h_psi : 14.79s CPU 15.99s WALL ( 2140 calls) s_psi : 0.84s CPU 1.11s WALL ( 2140 calls) g_psi : 0.01s CPU 0.02s WALL ( 1425 calls) cdiaghg : 4.75s CPU 4.62s WALL ( 2010 calls) cegterg:over : 1.77s CPU 1.46s WALL ( 1425 calls) cegterg:upda : 0.06s CPU 0.14s WALL ( 1425 calls) cegterg:last : 0.00s CPU 0.08s WALL ( 650 calls) Called by h_psi: h_psi:vloc : 12.73s CPU 13.46s WALL ( 2140 calls) h_psi:vnl : 2.05s CPU 2.50s WALL ( 2140 calls) add_vuspsi : 0.24s CPU 0.74s WALL ( 2140 calls) General routines calbec : 2.52s CPU 2.13s WALL ( 2790 calls) fft : 0.46s CPU 2.02s WALL ( 304 calls) ffts : 0.06s CPU 0.14s WALL ( 80 calls) fftw : 14.65s CPU 15.37s WALL ( 192884 calls) interpolate : 0.22s CPU 0.39s WALL ( 80 calls) Parallel routines fft_scatter : 12.35s CPU 12.88s WALL ( 193268 calls) PWSCF : 0m44.62s CPU 1m35.86s WALL This run was terminated on: 11: 5:49 24Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=