Program PWSCF v.5.4.0 starts on 15Mar2017 at 13: 1:24 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 13 13 3 1083 1083 153 Max 14 14 4 1100 1100 176 Sum 955 955 271 78309 78309 11879 bravais-lattice index = 14 lattice parameter (alat) = 8.6888 a.u. unit-cell volume = 1856.8476 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 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)= 8.688771 celldm(2)= 1.000000 celldm(3)= 3.268666 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 3.268666 ) 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 0.305935 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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) = ( 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 inv. 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 ) 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1019784), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1019784), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1019784), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1019784), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1019784), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1019784), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1019784), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1019784), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1019784), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1019784), wk = 0.0625000 k( 21) = ( 0.0000000 -0.1443376 0.1019784), wk = 0.0312500 k( 22) = ( 0.0000000 -0.2886751 0.1019784), wk = 0.0312500 k( 23) = ( 0.0000000 -0.4330127 0.1019784), wk = 0.0312500 k( 24) = ( -0.1250000 -0.3608439 0.1019784), wk = 0.0625000 k( 25) = ( -0.1250000 -0.5051815 0.1019784), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 -0.1250000 0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 -0.3750000 0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 -0.2500000 0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 -0.3750000 0.3333333), wk = 0.0625000 Dense grid: 78309 G-vectors FFT dimensions: ( 40, 40, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 294, 86) NL pseudopotentials 0.61 Mb ( 147, 272) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1087) G-vector shells 0.00 Mb ( 550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 294, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 71.99809, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 5.6 total cpu time spent up to now is 32.0 secs total energy = -470.47805961 Ry Harris-Foulkes estimate = -470.55325809 Ry estimated scf accuracy < 0.11285803 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.1 total cpu time spent up to now is 44.2 secs total energy = -470.49787318 Ry Harris-Foulkes estimate = -470.55547431 Ry estimated scf accuracy < 0.11276011 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 54.9 secs total energy = -470.52391716 Ry Harris-Foulkes estimate = -470.52445232 Ry estimated scf accuracy < 0.00169419 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 4.7 total cpu time spent up to now is 68.2 secs total energy = -470.52418757 Ry Harris-Foulkes estimate = -470.52450073 Ry estimated scf accuracy < 0.00066059 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 78.6 secs total energy = -470.52435001 Ry Harris-Foulkes estimate = -470.52436867 Ry estimated scf accuracy < 0.00005625 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 87.9 secs total energy = -470.52435567 Ry Harris-Foulkes estimate = -470.52436586 Ry estimated scf accuracy < 0.00003407 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-08, avg # of iterations = 2.0 total cpu time spent up to now is 96.8 secs total energy = -470.52436144 Ry Harris-Foulkes estimate = -470.52436175 Ry estimated scf accuracy < 0.00000191 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 2.8 total cpu time spent up to now is 106.3 secs total energy = -470.52436173 Ry Harris-Foulkes estimate = -470.52436174 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-11, avg # of iterations = 3.2 total cpu time spent up to now is 118.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9829 PWs) bands (ev): -9.1678 -9.1678 -9.1631 -9.1631 -7.2627 -7.2627 -7.2551 -7.2551 -0.4300 -0.4300 -0.4265 -0.4265 -0.1669 -0.1669 -0.1618 -0.1618 -0.0883 -0.0883 -0.0842 -0.0842 0.4255 0.4255 0.4299 0.4299 0.4844 0.4844 0.5097 0.5097 0.9814 0.9814 1.0911 1.0911 1.3053 1.3053 1.3315 1.3315 1.3498 1.3498 1.3636 1.3636 1.3889 1.3889 1.4474 1.4474 1.4848 1.4848 1.5110 1.5110 2.1144 2.1144 2.1375 2.1375 2.7673 2.7673 3.2444 3.2444 3.3823 3.3823 3.4739 3.4739 3.6499 3.6499 3.6741 3.6741 4.3999 4.3999 4.4318 4.4318 4.8557 4.8557 4.8613 4.8613 5.6126 5.6126 6.5347 6.5347 6.8790 6.8790 8.7609 8.7609 9.0152 9.0152 9.5224 9.5224 9.6369 9.6370 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 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 0.1020 ( 9775 PWs) bands (ev): -9.1667 -9.1667 -9.1643 -9.1643 -7.2608 -7.2608 -7.2570 -7.2570 -0.4293 -0.4293 -0.4275 -0.4275 -0.1658 -0.1658 -0.1632 -0.1632 -0.0872 -0.0872 -0.0852 -0.0852 0.4266 0.4266 0.4289 0.4289 0.4916 0.4916 0.5042 0.5042 1.0105 1.0105 1.0659 1.0659 1.3307 1.3307 1.3358 1.3358 1.3449 1.3449 1.3702 1.3702 1.3833 1.3833 1.4007 1.4007 1.4919 1.4919 1.5050 1.5050 2.1129 2.1129 2.1209 2.1209 2.9152 2.9152 3.1559 3.1559 3.3934 3.3934 3.4325 3.4325 3.6560 3.6560 3.6681 3.6681 4.4094 4.4094 4.4252 4.4252 4.8571 4.8571 4.8600 4.8600 5.7102 5.7102 6.0401 6.0401 7.6688 7.6688 8.6017 8.6017 9.0102 9.0102 9.2084 9.2084 9.5579 9.5579 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 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 0.1443-0.0000 ( 9790 PWs) bands (ev): -9.0944 -9.0944 -9.0899 -9.0899 -7.3017 -7.3016 -7.2952 -7.2952 -0.4636 -0.4616 -0.4548 -0.4522 -0.2134 -0.2114 -0.1943 -0.1902 -0.1228 -0.1218 -0.1201 -0.1199 0.4515 0.4529 0.4557 0.4571 0.5216 0.5228 0.5406 0.5422 0.9439 0.9530 1.0455 1.0539 1.2112 1.2165 1.2390 1.2423 1.3718 1.3745 1.3941 1.3959 1.4435 1.4460 1.4674 1.4757 1.4875 1.4941 1.5038 1.5052 2.0717 2.0750 2.0842 2.0869 2.7989 2.8008 3.1862 3.1875 3.3320 3.3321 3.3992 3.4003 3.6140 3.6191 3.6704 3.6774 4.1419 4.1451 4.2695 4.2742 4.6315 4.6352 4.6606 4.6637 6.1391 6.1400 6.5864 6.5929 7.3210 7.3303 8.5748 8.5861 9.0005 9.0047 9.1352 9.1388 9.3322 9.3598 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 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 0.1443 0.1020 ( 9823 PWs) bands (ev): -9.0932 -9.0932 -9.0910 -9.0910 -7.3000 -7.3000 -7.2968 -7.2968 -0.4615 -0.4594 -0.4571 -0.4547 -0.2083 -0.2061 -0.1988 -0.1956 -0.1220 -0.1214 -0.1206 -0.1205 0.4527 0.4534 0.4548 0.4556 0.5270 0.5277 0.5365 0.5372 0.9696 0.9750 1.0215 1.0249 1.2185 1.2212 1.2322 1.2341 1.3787 1.3791 1.3885 1.3905 1.4452 1.4456 1.4582 1.4597 1.4943 1.4948 1.5049 1.5051 2.0736 2.0754 2.0804 2.0817 2.9090 2.9099 3.1053 3.1057 3.3420 3.3424 3.3720 3.3728 3.6314 3.6326 3.6571 3.6616 4.1728 4.1728 4.2345 4.2386 4.6373 4.6385 4.6505 4.6528 6.1900 6.1917 6.3695 6.3730 7.8189 7.8281 8.4464 8.4594 9.0314 9.0341 9.1516 9.1673 9.2670 9.3079 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 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 ( 9774 PWs) bands (ev): -8.8890 -8.8890 -8.8852 -8.8852 -7.4278 -7.4277 -7.4239 -7.4239 -0.6227 -0.6181 -0.5781 -0.5773 -0.3089 -0.3025 -0.2888 -0.2883 -0.1140 -0.1112 -0.1094 -0.1073 0.5307 0.5327 0.5364 0.5393 0.6201 0.6205 0.6376 0.6378 0.9084 0.9179 0.9555 0.9647 1.1595 1.1646 1.1781 1.1821 1.3945 1.3983 1.4172 1.4174 1.4638 1.4685 1.4768 1.4896 1.5090 1.5120 1.5213 1.5286 1.9622 1.9643 1.9723 1.9745 2.7253 2.7296 2.8155 2.8176 3.0644 3.0677 3.1071 3.1100 3.2686 3.2695 3.6048 3.6081 4.0315 4.0376 4.2462 4.2477 4.4378 4.4382 4.4818 4.4886 6.5878 6.5894 6.7851 6.7907 7.7221 7.7333 8.2131 8.2144 8.6996 8.7038 8.9768 8.9808 9.5995 9.6204 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 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 0.1020 ( 9782 PWs) bands (ev): -8.8881 -8.8881 -8.8861 -8.8861 -7.4268 -7.4268 -7.4249 -7.4249 -0.6114 -0.6078 -0.5891 -0.5873 -0.3037 -0.2992 -0.2934 -0.2923 -0.1126 -0.1110 -0.1101 -0.1093 0.5324 0.5332 0.5350 0.5368 0.6248 0.6248 0.6334 0.6335 0.9203 0.9257 0.9443 0.9483 1.1651 1.1676 1.1742 1.1763 1.4003 1.4017 1.4084 1.4131 1.4665 1.4731 1.4782 1.4783 1.5151 1.5186 1.5236 1.5252 1.9654 1.9666 1.9707 1.9716 2.7566 2.7588 2.8008 2.8017 3.0756 3.0769 3.0968 3.0982 3.3379 3.3389 3.5055 3.5080 4.0835 4.0846 4.1817 4.1865 4.4540 4.4589 4.4772 4.4794 6.6458 6.6475 6.7411 6.7461 7.8584 7.8660 8.1012 8.1021 8.7958 8.8049 8.9705 8.9741 9.6113 9.6244 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 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 0.4330-0.0000 ( 9750 PWs) bands (ev): -8.6084 -8.6084 -8.6056 -8.6055 -7.6356 -7.6355 -7.6342 -7.6342 -0.7891 -0.7851 -0.7470 -0.7455 -0.3654 -0.3613 -0.3567 -0.3548 -0.0751 -0.0719 -0.0661 -0.0634 0.6759 0.6800 0.6824 0.6893 0.7053 0.7121 0.7180 0.7212 0.9593 0.9643 0.9682 0.9720 1.1422 1.1555 1.1597 1.1715 1.3933 1.4063 1.4121 1.4252 1.4808 1.4938 1.4964 1.5118 1.5655 1.5725 1.5786 1.5874 1.8136 1.8145 1.8381 1.8383 2.1654 2.1670 2.1797 2.1822 2.8069 2.8073 2.8719 2.8719 3.2744 3.2768 3.5022 3.5073 4.0000 4.0208 4.1967 4.2224 4.2266 4.2625 4.3586 4.4027 6.5871 6.5881 7.2613 7.2949 7.3412 7.3875 8.1828 8.2143 8.5427 8.5606 9.3034 9.3035 9.8593 9.8924 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 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 0.4330 0.1020 ( 9766 PWs) bands (ev): -8.6077 -8.6077 -8.6063 -8.6063 -7.6352 -7.6352 -7.6345 -7.6345 -0.7781 -0.7754 -0.7563 -0.7563 -0.3629 -0.3602 -0.3579 -0.3576 -0.0725 -0.0707 -0.0678 -0.0667 0.6776 0.6798 0.6822 0.6843 0.7104 0.7127 0.7163 0.7182 0.9620 0.9649 0.9670 0.9683 1.1490 1.1560 1.1581 1.1636 1.4019 1.4069 1.4099 1.4180 1.4874 1.4954 1.4976 1.5027 1.5711 1.5752 1.5779 1.5822 1.8201 1.8211 1.8324 1.8328 2.1693 2.1698 2.1763 2.1779 2.8227 2.8229 2.8552 2.8552 3.3392 3.3406 3.4554 3.4577 4.0405 4.0527 4.1405 4.1479 4.2647 4.2857 4.3323 4.3484 6.7239 6.7243 7.0117 7.0127 7.6270 7.6317 7.9540 7.9665 8.8197 8.8286 9.2758 9.2865 9.7506 9.7539 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 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 ( 9774 PWs) bands (ev): -8.4319 -8.4319 -8.4301 -8.4301 -7.7838 -7.7838 -7.7833 -7.7833 -0.8470 -0.8470 -0.8196 -0.8196 -0.3820 -0.3820 -0.3797 -0.3797 -0.0525 -0.0525 -0.0391 -0.0391 0.6997 0.6997 0.7111 0.7111 0.8686 0.8686 0.8790 0.8790 0.9692 0.9692 0.9698 0.9698 1.1494 1.1494 1.1603 1.1603 1.3875 1.3875 1.4052 1.4052 1.4947 1.4947 1.5161 1.5161 1.6677 1.6677 1.7013 1.7013 1.7357 1.7357 1.7569 1.7569 1.7887 1.7887 1.7978 1.7978 2.7045 2.7045 2.7807 2.7807 3.3797 3.3797 3.4058 3.4058 4.0175 4.0175 4.0716 4.0716 4.1830 4.1830 4.3500 4.3500 6.6071 6.6071 7.0336 7.0336 7.7278 7.7278 8.1384 8.1384 8.7538 8.7538 8.9745 8.9745 9.9834 9.9834 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 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 0.1020 ( 9788 PWs) bands (ev): -8.4314 -8.4314 -8.4305 -8.4305 -7.7837 -7.7837 -7.7834 -7.7834 -0.8398 -0.8398 -0.8262 -0.8262 -0.3817 -0.3817 -0.3805 -0.3805 -0.0494 -0.0494 -0.0427 -0.0427 0.7023 0.7023 0.7080 0.7080 0.8709 0.8709 0.8760 0.8760 0.9689 0.9689 0.9696 0.9696 1.1519 1.1519 1.1573 1.1573 1.3921 1.3921 1.4009 1.4009 1.4994 1.4994 1.5100 1.5100 1.6755 1.6755 1.6912 1.6912 1.7449 1.7449 1.7547 1.7547 1.7890 1.7891 1.7939 1.7939 2.7230 2.7230 2.7610 2.7610 3.3972 3.3972 3.4121 3.4121 4.0713 4.0714 4.0942 4.0942 4.1590 4.1590 4.2521 4.2521 6.7295 6.7295 6.9468 6.9469 7.7479 7.7479 7.9373 7.9373 9.0077 9.0077 9.3261 9.3261 9.6313 9.6314 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 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 = 0.1250 0.2165-0.0000 ( 9803 PWs) bands (ev): -8.9544 -8.9544 -8.9503 -8.9503 -7.3849 -7.3849 -7.3803 -7.3803 -0.5459 -0.5413 -0.5117 -0.5094 -0.3135 -0.3090 -0.2924 -0.2897 -0.1242 -0.1212 -0.1132 -0.1131 0.4955 0.4971 0.4988 0.5015 0.5995 0.5999 0.6156 0.6157 0.9086 0.9175 0.9704 0.9783 1.1761 1.1781 1.1907 1.1942 1.3800 1.3873 1.3958 1.4039 1.4749 1.4807 1.4898 1.4900 1.4996 1.5057 1.5063 1.5136 1.9952 1.9993 2.0143 2.0184 2.7755 2.7778 2.9782 2.9792 3.0669 3.0687 3.1003 3.1021 3.5816 3.5996 3.7649 3.7835 3.8769 3.8902 4.0952 4.1062 4.5195 4.5198 4.5479 4.5504 6.6108 6.6110 6.6363 6.6392 7.7258 7.7320 8.2640 8.2803 9.0301 9.0527 9.0727 9.0889 9.1010 9.1122 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 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 = 0.1250 0.2165 0.1020 ( 9810 PWs) bands (ev): -8.9534 -8.9534 -8.9514 -8.9514 -7.3837 -7.3837 -7.3814 -7.3814 -0.5370 -0.5332 -0.5198 -0.5171 -0.3089 -0.3059 -0.2960 -0.2940 -0.1228 -0.1211 -0.1147 -0.1145 0.4961 0.4971 0.4988 0.5000 0.6030 0.6031 0.6123 0.6125 0.9235 0.9286 0.9552 0.9585 1.1755 1.1764 1.1913 1.1934 1.3863 1.3880 1.3941 1.3998 1.4738 1.4773 1.4837 1.4909 1.4963 1.5006 1.5183 1.5228 2.0010 2.0033 2.0107 2.0126 2.8392 2.8407 2.9433 2.9437 3.0712 3.0725 3.0899 3.0910 3.5872 3.5961 3.7572 3.7662 3.8851 3.8931 4.0633 4.0660 4.5292 4.5308 4.5437 4.5450 6.6102 6.6103 6.6340 6.6352 7.9112 7.9182 8.1834 8.1949 9.0209 9.0257 9.0622 9.0628 9.2467 9.2494 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 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 = 0.1250 0.3608-0.0000 ( 9785 PWs) bands (ev): -8.7050 -8.7049 -8.7017 -8.7016 -7.5591 -7.5591 -7.5570 -7.5570 -0.6696 -0.6643 -0.6251 -0.6243 -0.4197 -0.4148 -0.4036 -0.4021 -0.1070 -0.1005 -0.0887 -0.0862 0.6049 0.6055 0.6103 0.6124 0.6839 0.6858 0.6990 0.7011 0.9272 0.9320 0.9395 0.9438 1.1666 1.1746 1.1862 1.1930 1.3824 1.3906 1.3976 1.4045 1.4913 1.4934 1.5024 1.5062 1.5442 1.5484 1.5512 1.5574 1.8854 1.8898 1.8951 1.8998 2.4146 2.4169 2.4326 2.4361 2.7312 2.7315 2.7533 2.7548 3.4808 3.4928 3.6940 3.7022 3.8672 3.9005 4.0869 4.1268 4.3390 4.3866 4.3983 4.4542 6.6538 6.6618 7.0976 7.1033 7.6416 7.6564 8.0608 8.0710 8.8418 8.8516 9.4581 9.4659 9.6373 9.6545 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 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 = 0.1250 0.3608 0.1020 ( 9780 PWs) bands (ev): -8.7041 -8.7041 -8.7025 -8.7025 -7.5586 -7.5586 -7.5576 -7.5576 -0.6577 -0.6539 -0.6350 -0.6342 -0.4162 -0.4130 -0.4071 -0.4063 -0.1025 -0.0980 -0.0924 -0.0912 0.6054 0.6064 0.6090 0.6107 0.6862 0.6869 0.6973 0.6986 0.9307 0.9333 0.9370 0.9390 1.1684 1.1725 1.1868 1.1907 1.3887 1.3920 1.3956 1.4015 1.4902 1.4957 1.5003 1.5057 1.5455 1.5479 1.5552 1.5592 1.8876 1.8898 1.8942 1.8966 2.4218 2.4230 2.4306 2.4325 2.7368 2.7425 2.7486 2.7548 3.5262 3.5353 3.6509 3.6605 3.9095 3.9271 4.0270 4.0438 4.3630 4.3925 4.4027 4.4307 6.7734 6.7787 6.9902 6.9938 7.7425 7.7531 7.9560 7.9664 8.9812 8.9971 9.2772 9.2925 9.7880 9.8003 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 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 = 0.1250 0.5052-0.0000 ( 9759 PWs) bands (ev): -8.4365 -8.4365 -8.4344 -8.4343 -7.7781 -7.7780 -7.7776 -7.7776 -0.7817 -0.7784 -0.7553 -0.7536 -0.4249 -0.4166 -0.4089 -0.4054 -0.0979 -0.0862 -0.0807 -0.0731 0.6938 0.6952 0.7030 0.7043 0.7961 0.8019 0.8072 0.8129 0.9838 0.9850 0.9886 0.9913 1.1576 1.1673 1.1732 1.1823 1.3963 1.4032 1.4116 1.4192 1.4913 1.5008 1.5041 1.5139 1.6125 1.6175 1.6280 1.6337 1.7547 1.7620 1.7841 1.7922 1.9151 1.9207 1.9318 1.9370 2.5356 2.5371 2.5676 2.5694 3.5195 3.5301 3.5585 3.5782 3.8566 3.9075 4.0420 4.0655 4.1878 4.2258 4.3629 4.4004 6.7050 6.7373 7.1952 7.2329 7.5877 7.5986 8.0952 8.1349 8.9302 8.9469 9.5002 9.5103 9.9774 10.0663 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 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 = 0.1250 0.5052 0.1020 ( 9767 PWs) bands (ev): -8.4360 -8.4360 -8.4349 -8.4349 -7.7780 -7.7779 -7.7777 -7.7777 -0.7743 -0.7722 -0.7607 -0.7603 -0.4204 -0.4147 -0.4114 -0.4098 -0.0927 -0.0854 -0.0825 -0.0795 0.6958 0.6969 0.7007 0.7015 0.7981 0.8019 0.8063 0.8104 0.9824 0.9832 0.9906 0.9920 1.1613 1.1662 1.1734 1.1780 1.3998 1.4055 1.4099 1.4166 1.4949 1.5005 1.5045 1.5094 1.6174 1.6211 1.6253 1.6292 1.7630 1.7667 1.7797 1.7845 1.9199 1.9231 1.9288 1.9317 2.5445 2.5471 2.5615 2.5641 3.5254 3.5419 3.5562 3.5714 3.9233 3.9453 4.0208 4.0415 4.2018 4.2408 4.2976 4.3235 6.8272 6.8476 7.0711 7.0808 7.7081 7.7208 7.9470 7.9773 9.1418 9.1664 9.5629 9.5907 9.7944 9.8000 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 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 ( 9805 PWs) bands (ev): -8.4410 -8.4410 -8.4386 -8.4386 -7.7724 -7.7724 -7.7721 -7.7720 -0.6591 -0.6583 -0.6547 -0.6537 -0.5222 -0.5145 -0.4700 -0.4686 -0.1410 -0.1306 -0.1160 -0.1099 0.6961 0.6996 0.7027 0.7041 0.7412 0.7431 0.7506 0.7529 0.9756 0.9763 0.9793 0.9816 1.1938 1.2043 1.2045 1.2134 1.3793 1.3879 1.3924 1.4013 1.5147 1.5197 1.5230 1.5249 1.5835 1.5836 1.5895 1.5903 1.7986 1.8002 1.8269 1.8280 2.0274 2.0359 2.0370 2.0461 2.4378 2.4396 2.4485 2.4485 3.4329 3.4339 3.4581 3.4608 3.8354 3.8526 4.1356 4.1714 4.3420 4.3567 4.3973 4.4464 6.8789 6.8937 7.3640 7.4027 7.5548 7.6101 7.8721 7.8850 9.4312 9.4397 9.6503 9.6511 10.0491 10.0820 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 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 0.1020 ( 9768 PWs) bands (ev): -8.4404 -8.4404 -8.4392 -8.4392 -7.7724 -7.7723 -7.7721 -7.7721 -0.6575 -0.6573 -0.6548 -0.6541 -0.5094 -0.5037 -0.4823 -0.4812 -0.1344 -0.1274 -0.1198 -0.1185 0.6976 0.7004 0.7006 0.7031 0.7416 0.7429 0.7507 0.7516 0.9747 0.9752 0.9807 0.9816 1.1965 1.2017 1.2059 1.2105 1.3860 1.3891 1.3916 1.3970 1.5148 1.5176 1.5237 1.5274 1.5825 1.5837 1.5912 1.5929 1.8024 1.8032 1.8223 1.8228 2.0307 2.0351 2.0383 2.0427 2.4428 2.4438 2.4492 2.4494 3.4258 3.4290 3.4470 3.4510 3.9212 3.9366 4.0871 4.0957 4.3369 4.3526 4.3925 4.4060 6.9903 6.9996 7.2364 7.2475 7.6495 7.6688 7.8471 7.8557 9.4629 9.4779 9.5744 9.5833 10.1800 10.1818 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 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 0.5774-0.0000 ( 9796 PWs) bands (ev): -8.2334 -8.2334 -8.2320 -8.2319 -7.9598 -7.9598 -7.9593 -7.9592 -0.7226 -0.7182 -0.7154 -0.7146 -0.4448 -0.4279 -0.4169 -0.4101 -0.1841 -0.1716 -0.1662 -0.1574 0.7338 0.7369 0.7401 0.7428 0.7981 0.7983 0.8068 0.8069 1.0103 1.0156 1.0166 1.0192 1.1476 1.1537 1.1596 1.1649 1.4074 1.4107 1.4215 1.4250 1.5200 1.5211 1.5232 1.5244 1.5966 1.5988 1.6079 1.6086 1.7068 1.7121 1.7256 1.7302 1.9408 1.9466 1.9470 1.9530 2.3243 2.3244 2.3285 2.3311 3.2358 3.2525 3.2596 3.2770 4.0098 4.0303 4.1358 4.1604 4.3246 4.3364 4.4184 4.4495 7.0837 7.1263 7.3780 7.3830 7.6621 7.6640 7.7614 7.8095 9.6609 9.6922 9.8141 9.8215 9.9894 9.9960 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 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 0.5774 0.1020 ( 9767 PWs) bands (ev): -8.2331 -8.2331 -8.2323 -8.2323 -7.9598 -7.9597 -7.9593 -7.9593 -0.7203 -0.7174 -0.7163 -0.7160 -0.4351 -0.4247 -0.4186 -0.4170 -0.1805 -0.1719 -0.1680 -0.1657 0.7357 0.7378 0.7394 0.7402 0.7998 0.7999 0.8046 0.8048 1.0114 1.0143 1.0166 1.0186 1.1516 1.1546 1.1584 1.1611 1.4112 1.4127 1.4210 1.4229 1.5199 1.5214 1.5230 1.5247 1.6000 1.6008 1.6059 1.6059 1.7110 1.7140 1.7242 1.7261 1.9415 1.9446 1.9477 1.9505 2.3267 2.3267 2.3318 2.3330 3.2393 3.2469 3.2531 3.2625 4.0775 4.0972 4.1517 4.1622 4.3203 4.3291 4.3567 4.3652 7.1549 7.1827 7.3234 7.3270 7.6638 7.6650 7.7699 7.7921 9.5811 9.6040 9.6630 9.6800 10.2277 10.2644 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 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 = 0.0000-0.1443 0.1020 ( 9823 PWs) bands (ev): -9.0932 -9.0932 -9.0910 -9.0910 -7.3000 -7.3000 -7.2968 -7.2968 -0.4615 -0.4594 -0.4571 -0.4547 -0.2083 -0.2061 -0.1989 -0.1956 -0.1220 -0.1214 -0.1206 -0.1206 0.4527 0.4534 0.4548 0.4556 0.5270 0.5277 0.5365 0.5372 0.9696 0.9750 1.0215 1.0249 1.2185 1.2212 1.2322 1.2341 1.3787 1.3792 1.3885 1.3905 1.4452 1.4457 1.4581 1.4597 1.4943 1.4949 1.5049 1.5051 2.0736 2.0755 2.0804 2.0817 2.9090 2.9099 3.1053 3.1056 3.3420 3.3424 3.3720 3.3728 3.6314 3.6326 3.6571 3.6616 4.1728 4.1728 4.2345 4.2387 4.6373 4.6385 4.6505 4.6527 6.1900 6.1917 6.3695 6.3730 7.8189 7.8281 8.4464 8.4594 9.0314 9.0341 9.1516 9.1673 9.2670 9.3079 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 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 0.1020 ( 9782 PWs) bands (ev): -8.8881 -8.8881 -8.8861 -8.8861 -7.4268 -7.4268 -7.4249 -7.4249 -0.6114 -0.6078 -0.5891 -0.5873 -0.3037 -0.2992 -0.2934 -0.2923 -0.1126 -0.1110 -0.1101 -0.1093 0.5324 0.5332 0.5350 0.5368 0.6248 0.6248 0.6334 0.6335 0.9203 0.9257 0.9443 0.9483 1.1651 1.1676 1.1742 1.1763 1.4003 1.4017 1.4084 1.4131 1.4665 1.4732 1.4782 1.4782 1.5150 1.5187 1.5236 1.5253 1.9654 1.9666 1.9707 1.9716 2.7566 2.7588 2.8008 2.8017 3.0756 3.0769 3.0968 3.0982 3.3379 3.3389 3.5055 3.5080 4.0835 4.0846 4.1817 4.1866 4.4540 4.4589 4.4772 4.4794 6.6458 6.6475 6.7411 6.7461 7.8584 7.8660 8.1012 8.1021 8.7958 8.8049 8.9705 8.9741 9.6112 9.6244 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 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 = 0.0000-0.4330 0.1020 ( 9766 PWs) bands (ev): -8.6077 -8.6077 -8.6063 -8.6063 -7.6352 -7.6352 -7.6345 -7.6345 -0.7781 -0.7754 -0.7563 -0.7563 -0.3629 -0.3602 -0.3579 -0.3576 -0.0725 -0.0707 -0.0678 -0.0667 0.6776 0.6798 0.6823 0.6843 0.7104 0.7126 0.7163 0.7182 0.9620 0.9649 0.9669 0.9683 1.1490 1.1560 1.1581 1.1636 1.4019 1.4069 1.4099 1.4180 1.4875 1.4955 1.4976 1.5027 1.5710 1.5752 1.5779 1.5822 1.8200 1.8211 1.8324 1.8328 2.1694 2.1698 2.1763 2.1779 2.8227 2.8229 2.8552 2.8552 3.3392 3.3406 3.4554 3.4577 4.0405 4.0527 4.1405 4.1479 4.2647 4.2857 4.3323 4.3484 6.7239 6.7243 7.0117 7.0127 7.6270 7.6317 7.9540 7.9665 8.8197 8.8286 9.2758 9.2865 9.7506 9.7539 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 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 =-0.1250-0.3608 0.1020 ( 9780 PWs) bands (ev): -8.7041 -8.7041 -8.7025 -8.7025 -7.5586 -7.5586 -7.5576 -7.5576 -0.6577 -0.6539 -0.6350 -0.6342 -0.4162 -0.4130 -0.4071 -0.4063 -0.1025 -0.0980 -0.0924 -0.0913 0.6053 0.6065 0.6091 0.6107 0.6862 0.6869 0.6973 0.6986 0.9307 0.9333 0.9370 0.9390 1.1684 1.1725 1.1868 1.1907 1.3888 1.3920 1.3956 1.4015 1.4901 1.4957 1.5004 1.5057 1.5455 1.5479 1.5552 1.5592 1.8875 1.8898 1.8942 1.8966 2.4218 2.4230 2.4306 2.4325 2.7368 2.7426 2.7487 2.7547 3.5262 3.5353 3.6509 3.6605 3.9095 3.9270 4.0270 4.0438 4.3630 4.3925 4.4027 4.4307 6.7734 6.7787 6.9902 6.9938 7.7425 7.7531 7.9560 7.9664 8.9812 8.9971 9.2772 9.2925 9.7879 9.8002 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 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 =-0.1250-0.5052 0.1020 ( 9767 PWs) bands (ev): -8.4360 -8.4360 -8.4349 -8.4349 -7.7780 -7.7779 -7.7777 -7.7777 -0.7743 -0.7722 -0.7607 -0.7603 -0.4204 -0.4147 -0.4114 -0.4098 -0.0927 -0.0854 -0.0825 -0.0795 0.6959 0.6969 0.7007 0.7015 0.7981 0.8020 0.8063 0.8104 0.9824 0.9832 0.9906 0.9920 1.1614 1.1661 1.1734 1.1780 1.3998 1.4055 1.4100 1.4166 1.4949 1.5006 1.5045 1.5093 1.6174 1.6210 1.6253 1.6292 1.7630 1.7667 1.7797 1.7845 1.9198 1.9232 1.9288 1.9317 2.5445 2.5471 2.5616 2.5641 3.5254 3.5419 3.5562 3.5714 3.9233 3.9453 4.0208 4.0415 4.2018 4.2408 4.2976 4.3235 6.8272 6.8476 7.0711 7.0808 7.7081 7.7208 7.9470 7.9773 9.1418 9.1664 9.5629 9.5908 9.7944 9.8000 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 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 5.2677 ev ! total energy = -470.52436176 Ry Harris-Foulkes estimate = -470.52436176 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.26711002 Ry hartree contribution = 138.71357221 Ry xc contribution = -152.90096984 Ry ewald contribution = -280.06985411 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AgI.save init_run : 8.34s CPU 4.39s WALL ( 1 calls) electrons : 197.06s CPU 111.08s WALL ( 1 calls) Called by init_run: wfcinit : 7.33s CPU 3.83s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 161.49s CPU 92.49s WALL ( 10 calls) sum_band : 31.32s CPU 16.36s WALL ( 10 calls) v_of_rho : 0.19s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.18s CPU 0.09s WALL ( 10 calls) newd : 4.29s CPU 2.20s WALL ( 10 calls) mix_rho : 0.12s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.25s WALL ( 525 calls) cegterg : 155.61s CPU 89.51s WALL ( 250 calls) Called by sum_band: sum_band:bec : 7.52s CPU 3.81s WALL ( 250 calls) addusdens : 0.82s CPU 0.51s WALL ( 10 calls) Called by *egterg: h_psi : 103.36s CPU 56.19s WALL ( 1074 calls) s_psi : 10.63s CPU 5.74s WALL ( 1074 calls) g_psi : 0.10s CPU 0.06s WALL ( 799 calls) cdiaghg : 32.66s CPU 21.86s WALL ( 1024 calls) cegterg:over : 5.90s CPU 3.54s WALL ( 799 calls) cegterg:upda : 4.12s CPU 2.37s WALL ( 799 calls) cegterg:last : 0.90s CPU 0.72s WALL ( 250 calls) cdiaghg:chol : 1.36s CPU 0.96s WALL ( 1024 calls) cdiaghg:inve : 0.88s CPU 0.61s WALL ( 1024 calls) cdiaghg:para : 1.92s CPU 1.25s WALL ( 2048 calls) Called by h_psi: h_psi:vloc : 83.40s CPU 45.42s WALL ( 1074 calls) h_psi:vnl : 19.72s CPU 10.67s WALL ( 1074 calls) add_vuspsi : 11.92s CPU 6.37s WALL ( 1074 calls) General routines calbec : 10.87s CPU 5.88s WALL ( 1324 calls) fft : 0.58s CPU 0.32s WALL ( 192 calls) fftw : 99.12s CPU 53.61s WALL ( 280876 calls) Parallel routines fft_scatter : 65.33s CPU 35.39s WALL ( 281068 calls) PWSCF : 3m32.40s CPU 2m 5.33s WALL This run was terminated on: 13: 3:29 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=