Program GW v.4.2.1 starts on 10Jan2011 at 16:59:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 Finished reading variables Calculation of q = 0.0100000 0.0000000 0.0000000 RUNNING SCF CALCULATION Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08000 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 80 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.1350000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0625000 k( 4) = ( 0.1350000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0625000 k( 6) = ( 0.1350000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.0625000 k( 8) = ( 0.1350000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.1350000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.0625000 k( 12) = ( 0.1350000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.0625000 k( 14) = ( 0.1350000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0312500 k( 16) = ( 0.1350000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.3850000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0625000 k( 20) = ( 0.3850000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0312500 k( 22) = ( -0.1150000 -0.1250000 -0.1250000), wk = 0.0000000 k( 23) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0312500 k( 24) = ( 0.3850000 -0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( -0.3650000 -0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 28) = ( -0.1150000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0312500 k( 30) = ( 0.6350000 -0.1250000 0.1250000), wk = 0.0000000 k( 31) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 k( 32) = ( -0.6150000 -0.1250000 -0.1250000), wk = 0.0000000 k( 33) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 34) = ( -0.1150000 0.6250000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0312500 k( 36) = ( 0.8850000 -0.1250000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( -0.8650000 -0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.1250000), wk = 0.0625000 k( 40) = ( -0.1150000 0.8750000 0.1250000), wk = 0.0000000 k( 41) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0625000 k( 42) = ( 0.3850000 -0.3750000 0.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0625000 k( 44) = ( -0.3650000 -0.3750000 -0.1250000), wk = 0.0000000 k( 45) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 46) = ( -0.1150000 0.3750000 0.3750000), wk = 0.0000000 k( 47) = ( 0.6250000 -0.3750000 0.1250000), wk = 0.0625000 k( 48) = ( 0.6350000 -0.3750000 0.1250000), wk = 0.0000000 k( 49) = ( -0.6250000 -0.3750000 -0.1250000), wk = 0.0625000 k( 50) = ( -0.6150000 -0.3750000 -0.1250000), wk = 0.0000000 k( 51) = ( -0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 52) = ( -0.1150000 0.6250000 0.3750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.6250000 0.1250000), wk = 0.0625000 k( 54) = ( 0.3850000 0.6250000 0.1250000), wk = 0.0000000 k( 55) = ( -0.3750000 0.6250000 -0.1250000), wk = 0.0625000 k( 56) = ( -0.3650000 0.6250000 -0.1250000), wk = 0.0000000 k( 57) = ( 0.8750000 -0.3750000 0.1250000), wk = 0.0625000 k( 58) = ( 0.8850000 -0.3750000 0.1250000), wk = 0.0000000 k( 59) = ( -0.8750000 -0.3750000 -0.1250000), wk = 0.0625000 k( 60) = ( -0.8650000 -0.3750000 -0.1250000), wk = 0.0000000 k( 61) = ( -0.1250000 0.8750000 0.3750000), wk = 0.0625000 k( 62) = ( -0.1150000 0.8750000 0.3750000), wk = 0.0000000 k( 63) = ( 0.3750000 0.8750000 0.1250000), wk = 0.0625000 k( 64) = ( 0.3850000 0.8750000 0.1250000), wk = 0.0000000 k( 65) = ( -0.3750000 0.8750000 -0.1250000), wk = 0.0625000 k( 66) = ( -0.3650000 0.8750000 -0.1250000), wk = 0.0000000 k( 67) = ( 0.6250000 -0.6250000 0.1250000), wk = 0.0625000 k( 68) = ( 0.6350000 -0.6250000 0.1250000), wk = 0.0000000 k( 69) = ( -0.6250000 -0.6250000 -0.1250000), wk = 0.0625000 k( 70) = ( -0.6150000 -0.6250000 -0.1250000), wk = 0.0000000 k( 71) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0312500 k( 72) = ( -0.1150000 0.6250000 0.6250000), wk = 0.0000000 k( 73) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0312500 k( 74) = ( -0.3650000 -0.3750000 -0.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 -0.3750000 0.3750000), wk = 0.0312500 k( 76) = ( 0.6350000 -0.3750000 0.3750000), wk = 0.0000000 k( 77) = ( -0.6250000 -0.3750000 -0.3750000), wk = 0.0312500 k( 78) = ( -0.6150000 -0.3750000 -0.3750000), wk = 0.0000000 k( 79) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3650000 0.6250000 0.3750000), wk = 0.0000000 G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.04 Mb ( 350, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 350, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : ./_ph0si.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 4.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 1.34 secs End of band structure calculation k = 0.1250 0.1250 0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.1350 0.1250 0.1250 band energies (ev): -5.5924 4.5842 5.9225 5.9624 k = 0.1250 0.1250 0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.1350 0.1250 0.3750 band energies (ev): -5.0470 2.9628 4.8920 5.0125 k = 0.1250 0.1250 0.6250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1350 0.1250 0.6250 band energies (ev): -3.9788 1.2827 3.5005 3.9998 k = 0.1250 0.1250 0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1350 0.1250 0.8750 band energies (ev): -2.4561 -0.5957 2.6847 3.5144 k = 0.1250 0.3750 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.1350 0.3750 0.3750 band energies (ev): -4.5297 1.5352 3.9535 5.4570 k = 0.1250 0.3750 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.1350 0.3750 0.6250 band energies (ev): -3.5430 0.3341 2.9041 4.2835 k = 0.1250 0.3750 0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1350 0.3750 0.8750 band energies (ev): -2.2833 -0.7018 2.0657 3.2606 k = 0.1250 0.6250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.1350 0.6250 0.6250 band energies (ev): -2.8313 -0.4599 2.2163 4.3304 k = 0.3750 0.3750 0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k = 0.3850 0.3750 0.3750 band energies (ev): -4.0586 0.1841 5.1248 5.1463 k = 0.3750 0.3750 0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3850 0.3750 0.6250 band energies (ev): -3.3269 -0.6084 3.9574 4.6713 k =-0.1250-0.1250-0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k =-0.1150-0.1250-0.1250 band energies (ev): -5.6144 4.7085 5.9468 5.9895 k = 0.3750-0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.3850-0.1250 0.1250 band energies (ev): -5.0249 2.9523 4.8587 4.9276 k =-0.3750-0.1250-0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.3650-0.1250-0.1250 band energies (ev): -5.0905 3.0831 4.9442 5.0540 k =-0.1250 0.3750 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.1150 0.3750 0.1250 band energies (ev): -5.0685 3.0715 4.8821 4.9961 k = 0.6250-0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.6350-0.1250 0.1250 band energies (ev): -3.9343 1.2379 3.4693 3.9638 k =-0.6250-0.1250-0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k =-0.6150-0.1250-0.1250 band energies (ev): -4.0402 1.3830 3.5651 4.0209 k =-0.1250 0.6250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k =-0.1150 0.6250 0.1250 band energies (ev): -3.9963 1.3370 3.5317 3.9844 k = 0.8750-0.1250 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.8850-0.1250 0.1250 band energies (ev): -2.3928 -0.6706 2.7078 3.4974 k =-0.8750-0.1250-0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k =-0.8650-0.1250-0.1250 band energies (ev): -2.5298 -0.5164 2.7388 3.5171 k =-0.1250 0.8750 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k =-0.1150 0.8750 0.1250 band energies (ev): -2.4666 -0.5917 2.7611 3.4968 k = 0.3750-0.3750 0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3850-0.3750 0.1250 band energies (ev): -4.5084 1.5372 3.8456 5.4430 k =-0.3750-0.3750-0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k =-0.3650-0.3750-0.1250 band energies (ev): -4.5698 1.6451 3.9356 5.4808 k =-0.1250 0.3750 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k =-0.1150 0.3750 0.3750 band energies (ev): -4.5486 1.6456 3.8289 5.4699 k = 0.6250-0.3750 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6350-0.3750 0.1250 band energies (ev): -3.5014 0.3311 2.8196 4.2166 k =-0.6250-0.3750-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.6150-0.3750-0.1250 band energies (ev): -3.5967 0.4192 2.8937 4.3328 k =-0.1250 0.6250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.1150 0.6250 0.3750 band energies (ev): -3.5547 0.4148 2.8104 4.2662 k = 0.3750 0.6250 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3850 0.6250 0.1250 band energies (ev): -3.5239 0.3356 2.8238 4.2885 k =-0.3750 0.6250-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.3650 0.6250-0.1250 band energies (ev): -3.5743 0.4147 2.8890 4.2605 k = 0.8750-0.3750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.8850-0.3750 0.1250 band energies (ev): -2.2225 -0.7447 2.0584 3.1903 k =-0.8750-0.3750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.8650-0.3750-0.1250 band energies (ev): -2.3221 -0.6605 2.1002 3.2330 k =-0.1250 0.8750 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.1150 0.8750 0.3750 band energies (ev): -2.2614 -0.7036 2.0926 3.1619 k = 0.3750 0.8750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.3850 0.8750 0.1250 band energies (ev): -2.2651 -0.7081 2.0679 3.1947 k =-0.3750 0.8750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.3650 0.8750-0.1250 band energies (ev): -2.2790 -0.6978 2.0899 3.2275 k = 0.6250-0.6250 0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.6350-0.6250 0.1250 band energies (ev): -2.7923 -0.4615 2.1427 4.2992 k =-0.6250-0.6250-0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k =-0.6150-0.6250-0.1250 band energies (ev): -2.8520 -0.4158 2.1807 4.3441 k =-0.1250 0.6250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k =-0.1150 0.6250 0.6250 band energies (ev): -2.8136 -0.4182 2.1092 4.3161 k =-0.3750-0.3750-0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k =-0.3650-0.3750-0.3750 band energies (ev): -4.1101 0.2777 5.1341 5.1613 k = 0.6250-0.3750 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.6350-0.3750 0.3750 band energies (ev): -3.3049 -0.5986 3.8581 4.6375 k =-0.6250-0.3750-0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k =-0.6150-0.3750-0.3750 band energies (ev): -3.3648 -0.5679 4.0099 4.6741 k =-0.3750 0.6250 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k =-0.3650 0.6250 0.3750 band energies (ev): -3.3427 -0.5580 3.9091 4.6392 Writing output data file si.save bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0100000 0.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 80 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.1350000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0625000 k( 4) = ( 0.1350000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0625000 k( 6) = ( 0.1350000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.0625000 k( 8) = ( 0.1350000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.1350000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.0625000 k( 12) = ( 0.1350000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.0625000 k( 14) = ( 0.1350000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0312500 k( 16) = ( 0.1350000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.3850000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0625000 k( 20) = ( 0.3850000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0312500 k( 22) = ( -0.1150000 -0.1250000 -0.1250000), wk = 0.0000000 k( 23) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0312500 k( 24) = ( 0.3850000 -0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( -0.3650000 -0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 28) = ( -0.1150000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0312500 k( 30) = ( 0.6350000 -0.1250000 0.1250000), wk = 0.0000000 k( 31) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 k( 32) = ( -0.6150000 -0.1250000 -0.1250000), wk = 0.0000000 k( 33) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 34) = ( -0.1150000 0.6250000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0312500 k( 36) = ( 0.8850000 -0.1250000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( -0.8650000 -0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.1250000), wk = 0.0625000 k( 40) = ( -0.1150000 0.8750000 0.1250000), wk = 0.0000000 k( 41) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0625000 k( 42) = ( 0.3850000 -0.3750000 0.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0625000 k( 44) = ( -0.3650000 -0.3750000 -0.1250000), wk = 0.0000000 k( 45) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 46) = ( -0.1150000 0.3750000 0.3750000), wk = 0.0000000 k( 47) = ( 0.6250000 -0.3750000 0.1250000), wk = 0.0625000 k( 48) = ( 0.6350000 -0.3750000 0.1250000), wk = 0.0000000 k( 49) = ( -0.6250000 -0.3750000 -0.1250000), wk = 0.0625000 k( 50) = ( -0.6150000 -0.3750000 -0.1250000), wk = 0.0000000 k( 51) = ( -0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 52) = ( -0.1150000 0.6250000 0.3750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.6250000 0.1250000), wk = 0.0625000 k( 54) = ( 0.3850000 0.6250000 0.1250000), wk = 0.0000000 k( 55) = ( -0.3750000 0.6250000 -0.1250000), wk = 0.0625000 k( 56) = ( -0.3650000 0.6250000 -0.1250000), wk = 0.0000000 k( 57) = ( 0.8750000 -0.3750000 0.1250000), wk = 0.0625000 k( 58) = ( 0.8850000 -0.3750000 0.1250000), wk = 0.0000000 k( 59) = ( -0.8750000 -0.3750000 -0.1250000), wk = 0.0625000 k( 60) = ( -0.8650000 -0.3750000 -0.1250000), wk = 0.0000000 k( 61) = ( -0.1250000 0.8750000 0.3750000), wk = 0.0625000 k( 62) = ( -0.1150000 0.8750000 0.3750000), wk = 0.0000000 k( 63) = ( 0.3750000 0.8750000 0.1250000), wk = 0.0625000 k( 64) = ( 0.3850000 0.8750000 0.1250000), wk = 0.0000000 k( 65) = ( -0.3750000 0.8750000 -0.1250000), wk = 0.0625000 k( 66) = ( -0.3650000 0.8750000 -0.1250000), wk = 0.0000000 k( 67) = ( 0.6250000 -0.6250000 0.1250000), wk = 0.0625000 k( 68) = ( 0.6350000 -0.6250000 0.1250000), wk = 0.0000000 k( 69) = ( -0.6250000 -0.6250000 -0.1250000), wk = 0.0625000 k( 70) = ( -0.6150000 -0.6250000 -0.1250000), wk = 0.0000000 k( 71) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0312500 k( 72) = ( -0.1150000 0.6250000 0.6250000), wk = 0.0000000 k( 73) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0312500 k( 74) = ( -0.3650000 -0.3750000 -0.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 -0.3750000 0.3750000), wk = 0.0312500 k( 76) = ( 0.6350000 -0.3750000 0.3750000), wk = 0.0000000 k( 77) = ( -0.6250000 -0.3750000 -0.3750000), wk = 0.0312500 k( 78) = ( -0.6150000 -0.3750000 -0.3750000), wk = 0.0000000 k( 79) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3650000 0.6250000 0.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 0 irreducible representations Compute atoms: GW : 1.82s CPU time, 1.85s WALL time !Diagonal Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 inveps_{GG}(q,w) = 0.07279 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 -1.000 -1.000 inveps_{GG}(q,w) = 0.70674 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 1.000 -1.000 inveps_{GG}(q,w) = 0.69241 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -1.000 -1.000 -1.000 inveps_{GG}(q,w) = 0.69924 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 -1.000 1.000 inveps_{GG}(q,w) = 0.69312 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -1.000 1.000 -1.000 inveps_{GG}(q,w) = 0.69529 0.00000 !Diagonal Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 1.000 1.000 inveps_{GG}(q,w) = 0.68443 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -1.000 -1.000 1.000 inveps_{GG}(q,w) = 0.68620 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -1.000 1.000 1.000 inveps_{GG}(q,w) = 0.67788 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 -2.000 inveps_{GG}(q,w) = 0.78984 0.00000 !Diagonal Screened Coulomb: q = 0.010 0.000 0.000 G = 2.000 0.000 0.000 inveps_{GG}(q,w) = 0.77780 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 -2.000 0.000 inveps_{GG}(q,w) = 0.77849 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 2.000 0.000 inveps_{GG}(q,w) = 0.76530 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -2.000 0.000 0.000 inveps_{GG}(q,w) = 0.77132 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 2.000 inveps_{GG}(q,w) = 0.76417 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 2.000 0.000 -2.000 inveps_{GG}(q,w) = 0.96879 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 -2.000 -2.000 inveps_{GG}(q,w) = 0.97042 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 2.000 -2.000 0.000 inveps_{GG}(q,w) = 0.96946 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 2.000 -2.000 inveps_{GG}(q,w) = 0.96634 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 2.000 2.000 0.000 inveps_{GG}(q,w) = 0.96548 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -2.000 0.000 -2.000 inveps_{GG}(q,w) = 0.96804 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 2.000 0.000 2.000 inveps_{GG}(q,w) = 0.96736 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -2.000 -2.000 0.000 inveps_{GG}(q,w) = 0.96777 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 -2.000 2.000 inveps_{GG}(q,w) = 0.96637 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -2.000 2.000 0.000 inveps_{GG}(q,w) = 0.96456 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 2.000 2.000 inveps_{GG}(q,w) = 0.96541 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -2.000 0.000 2.000 inveps_{GG}(q,w) = 0.96360 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 -1.000 -3.000 inveps_{GG}(q,w) = 1.01194 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 3.000 -1.000 -1.000 inveps_{GG}(q,w) = 1.01138 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 1.000 -3.000 inveps_{GG}(q,w) = 1.01025 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 3.000 1.000 -1.000 inveps_{GG}(q,w) = 1.01136 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 -3.000 -1.000 inveps_{GG}(q,w) = 1.01094 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -1.000 -1.000 -3.000 inveps_{GG}(q,w) = 1.01202 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -1.000 1.000 -3.000 inveps_{GG}(q,w) = 1.01083 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 3.000 -1.000 1.000 inveps_{GG}(q,w) = 1.01168 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 3.000 1.000 1.000 inveps_{GG}(q,w) = 1.01439 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 3.000 -1.000 inveps_{GG}(q,w) = 1.01145 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -1.000 -3.000 -1.000 inveps_{GG}(q,w) = 1.01059 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 -3.000 1.000 inveps_{GG}(q,w) = 1.01185 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -1.000 3.000 -1.000 inveps_{GG}(q,w) = 1.01202 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = 1.000 3.000 1.000 inveps_{GG}(q,w) = 1.01239 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -1.000 -3.000 1.000 inveps_{GG}(q,w) = 1.00927 0.00000 Screened Coulomb: q = 0.010 0.000 0.000 G = -3.000 -1.000 -1.000 inveps_{GG}(q,w) = 1.00973 0.00000