Program GW v.4.2.1 starts on 20Jun2011 at 17: 7:48 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 WARNING: atomic wfc # 2 for atom type 1 has zero norm 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 91 561 Finished reading variables Coulomb Perturbations for ( 8, 8, 8,) uniform grid of q-points ( 29q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.125000000 0.125000000 -0.125000000 3 -0.250000000 0.250000000 -0.250000000 4 -0.375000000 0.375000000 -0.375000000 5 0.500000000 -0.500000000 0.500000000 6 0.000000000 0.250000000 0.000000000 7 -0.125000000 0.375000000 -0.125000000 8 -0.250000000 0.500000000 -0.250000000 9 0.625000000 -0.375000000 0.625000000 10 0.500000000 -0.250000000 0.500000000 11 0.375000000 -0.125000000 0.375000000 12 0.250000000 0.000000000 0.250000000 13 0.000000000 0.500000000 0.000000000 14 -0.125000000 0.625000000 -0.125000000 15 0.750000000 -0.250000000 0.750000000 16 0.625000000 -0.125000000 0.625000000 17 0.500000000 0.000000000 0.500000000 18 0.000000000 0.750000000 0.000000000 19 0.875000000 -0.125000000 0.875000000 20 0.750000000 0.000000000 0.750000000 21 0.000000000 -1.000000000 0.000000000 22 -0.250000000 0.500000000 0.000000000 23 0.625000000 -0.375000000 0.875000000 24 0.500000000 -0.250000000 0.750000000 25 0.750000000 -0.250000000 1.000000000 26 0.625000000 -0.125000000 0.875000000 27 0.500000000 0.000000000 0.750000000 28 -0.250000000 -1.000000000 0.000000000 29 -0.500000000 -1.000000000 0.000000000 refold: notfound = 9218 out of 73791 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 91 561 bravais-lattice index = 2 lattice parameter (a_0) = 10.2600 a.u. unit-cell volume = 270.0114 (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 PW PBX PBC (1434) EXX-fraction = 0.00 celldm(1)= 10.260000 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.pbe-van_gipaw.upf Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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) = ( -0.1250000 -0.1250000 -0.1250000 ) 2 Si tau( 2) = ( 0.1250000 0.1250000 0.1250000 ) number of k points= 29 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 G cutoff = 191.9851 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 360, 4) NL pseudopotentials 0.09 Mb ( 360, 16) 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 ( 360, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) The potential is recalculated from file : ./tmp/_gw0si.save/charge-density.dat Starting wfc are 24 atomic wfcs ngmsig = 51 nr1sig = 5 nr2sig = 5 nr3sig = 5 nrsig = 125 Calculation of q = 0.0100000 0.0000000 0.0000000 T T F 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 91 561 bravais-lattice index = 2 lattice parameter (a_0) = 10.2600 a.u. unit-cell volume = 270.0114 (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 PW PBX PBC (1434) EXX-fraction = 0.00 celldm(1)= 10.260000 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.pbe-van_gipaw.upf Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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) = ( -0.1250000 -0.1250000 -0.1250000 ) 2 Si tau( 2) = ( 0.1250000 0.1250000 0.1250000 ) number of k points= 200 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 191.9851 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 360, 4) NL pseudopotentials 0.09 Mb ( 360, 16) 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 ( 360, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) The potential is recalculated from file : ./tmp/_gw0si.save/charge-density.dat Starting wfc are 24 atomic wfcs Calling PW electrons total cpu time spent up to now is 0.31 secs per-process dynamical memory: 23.9 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 13.4 total cpu time spent up to now is 5.57 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -5.6458 6.2801 6.2801 6.2801 k = 0.0100 0.0000 0.0000 band energies (ev): -5.6455 6.2756 6.2767 6.2767 k =-0.1250 0.1250-0.1250 band energies (ev): -5.4423 4.6905 5.9882 5.9882 k =-0.1150 0.1250-0.1250 band energies (ev): -5.4526 4.7516 5.9787 6.0201 k =-0.2500 0.2500-0.2500 band energies (ev): -4.8479 2.3643 5.5137 5.5137 k =-0.2400 0.2500-0.2500 band energies (ev): -4.8681 2.4243 5.5022 5.5450 k =-0.3750 0.3750-0.3750 band energies (ev): -3.9544 0.3428 5.1840 5.1840 k =-0.3650 0.3750-0.3750 band energies (ev): -3.9795 0.3890 5.1752 5.2017 k = 0.5000-0.5000 0.5000 band energies (ev): -3.3135 -0.6829 5.0718 5.0718 k = 0.5100-0.5000 0.5000 band energies (ev): -3.3139 -0.6818 5.0687 5.0716 k = 0.0000 0.2500 0.0000 band energies (ev): -5.3737 4.9638 5.4694 5.4694 k = 0.0100 0.2500 0.0000 band energies (ev): -5.3733 4.9569 5.4675 5.4753 k =-0.1250 0.3750-0.1250 band energies (ev): -4.9061 3.0711 4.9547 5.0384 k =-0.1150 0.3750-0.1250 band energies (ev): -4.9159 3.1237 4.9358 5.0438 k =-0.2500 0.5000-0.2500 band energies (ev): -4.0919 1.0087 4.4476 4.6847 k =-0.2400 0.5000-0.2500 band energies (ev): -4.1094 1.0605 4.4292 4.6782 k = 0.6250-0.3750 0.6250 band energies (ev): -3.2284 -0.4584 4.0007 4.7079 k = 0.6350-0.3750 0.6250 band energies (ev): -3.2360 -0.4336 3.9758 4.6920 k = 0.5000-0.2500 0.5000 band energies (ev): -3.4740 -0.0863 3.8178 5.0048 k = 0.5100-0.2500 0.5000 band energies (ev): -3.4442 -0.1187 3.7828 4.9848 k = 0.3750-0.1250 0.3750 band energies (ev): -4.3980 1.6690 3.9674 5.4984 k = 0.3850-0.1250 0.3750 band energies (ev): -4.3676 1.6157 3.9234 5.4780 k = 0.2500 0.0000 0.2500 band energies (ev): -5.1068 3.6113 4.6482 5.9836 k = 0.2600 0.0000 0.2500 band energies (ev): -5.0851 3.5471 4.6006 5.9682 k = 0.0000 0.5000 0.0000 band energies (ev): -4.5665 2.7889 4.3812 4.3812 k = 0.0100 0.5000 0.0000 band energies (ev): -4.5661 2.7871 4.3793 4.3825 k =-0.1250 0.6250-0.1250 band energies (ev): -3.8576 1.3636 3.6036 4.0615 k =-0.1150 0.6250-0.1250 band energies (ev): -3.8661 1.3890 3.6183 4.0541 k = 0.7500-0.2500 0.7500 band energies (ev): -2.9310 -0.0820 2.7419 4.0640 k = 0.7600-0.2500 0.7500 band energies (ev): -2.9396 -0.0560 2.7415 4.0477 k = 0.6250-0.1250 0.6250 band energies (ev): -2.7254 -0.3423 2.2821 4.3829 k = 0.6350-0.1250 0.6250 band energies (ev): -2.6964 -0.3646 2.2646 4.3596 k = 0.5000 0.0000 0.5000 band energies (ev): -3.6051 0.8214 2.5206 4.9435 k = 0.5100 0.0000 0.5000 band energies (ev): -3.5679 0.7756 2.4885 4.9171 k = 0.0000 0.7500 0.0000 band energies (ev): -3.2564 0.5626 3.6615 3.6615 k = 0.0100 0.7500 0.0000 band energies (ev): -3.2561 0.5622 3.6596 3.6610 k = 0.8750-0.1250 0.8750 band energies (ev): -2.3597 -0.5220 2.8338 3.5848 k = 0.8850-0.1250 0.8750 band energies (ev): -2.3644 -0.5200 2.8707 3.5750 k = 0.7500 0.0000 0.7500 band energies (ev): -1.9176 -0.9205 1.9671 3.8431 k = 0.7600 0.0000 0.7500 band energies (ev): -1.8955 -0.9438 1.9855 3.8252 k = 0.0000-1.0000 0.0000 band energies (ev): -1.5084 -1.5084 3.4147 3.4147 k = 0.0100-1.0000 0.0000 band energies (ev): -1.5083 -1.5083 3.4134 3.4134 k =-0.2500 0.5000 0.0000 band energies (ev): -4.3192 2.0117 3.5611 4.8467 k =-0.2400 0.5000 0.0000 band energies (ev): -4.3385 2.0584 3.6082 4.8241 k = 0.6250-0.3750 0.8750 band energies (ev): -3.4312 0.4575 2.9560 4.3428 k = 0.6350-0.3750 0.8750 band energies (ev): -3.4553 0.4962 2.9879 4.3291 k = 0.5000-0.2500 0.7500 band energies (ev): -2.7767 -0.4917 2.8291 4.1115 k = 0.5100-0.2500 0.7500 band energies (ev): -2.7771 -0.4909 2.8288 4.1118 k = 0.7500-0.2500 1.0000 band energies (ev): -3.0573 0.3432 2.9095 3.5109 k = 0.7600-0.2500 1.0000 band energies (ev): -3.0726 0.3607 2.9522 3.5150 k = 0.6250-0.1250 0.8750 band energies (ev): -2.1813 -0.6256 2.2106 3.3102 k = 0.6350-0.1250 0.8750 band energies (ev): -2.1879 -0.6207 2.2219 3.3260 k = 0.5000 0.0000 0.7500 band energies (ev): -2.5316 -0.2631 2.0434 3.6874 k = 0.5100 0.0000 0.7500 band energies (ev): -2.5066 -0.2909 2.0221 3.7029 k =-0.2500-1.0000 0.0000 band energies (ev): -1.4294 -1.4294 2.8528 2.8528 k =-0.2400-1.0000 0.0000 band energies (ev): -1.4346 -1.4346 2.8832 2.8832 k =-0.5000-1.0000 0.0000 band energies (ev): -1.3421 -1.3421 2.4168 2.4168 k =-0.4900-1.0000 0.0000 band energies (ev): -1.3422 -1.3422 2.4176 2.4176 k = 0.1250-0.1250 0.1250 band energies (ev): -5.4423 4.6905 5.9882 5.9882 k = 0.1350-0.1250 0.1250 band energies (ev): -5.4310 4.6286 5.9548 5.9935 k = 0.2500-0.2500 0.2500 band energies (ev): -4.8479 2.3643 5.5137 5.5137 k = 0.2600-0.2500 0.2500 band energies (ev): -4.8269 2.3047 5.4819 5.5200 k = 0.3750-0.3750 0.3750 band energies (ev): -3.9544 0.3428 5.1840 5.1840 k = 0.3850-0.3750 0.3750 band energies (ev): -3.9288 0.2974 5.1660 5.1869 k = 0.2500 0.0000 0.0000 band energies (ev): -5.3737 4.9638 5.4694 5.4694 k = 0.2600 0.0000 0.0000 band energies (ev): -5.3515 4.8823 5.4226 5.4226 k =-0.2500 0.0000 0.0000 band energies (ev): -5.3737 4.9638 5.4694 5.4694 k =-0.2400 0.0000 0.0000 band energies (ev): -5.3950 5.0444 5.5161 5.5161 k = 0.1250-0.3750 0.1250 band energies (ev): -4.9061 3.0711 4.9547 5.0384 k = 0.1350-0.3750 0.1250 band energies (ev): -4.8954 3.0173 4.9453 5.0596 k = 0.3750-0.1250-0.1250 band energies (ev): -4.9061 3.0711 4.9547 5.0384 k = 0.3850-0.1250-0.1250 band energies (ev): -4.8737 3.0054 4.9129 4.9763 k =-0.3750-0.1250 0.1250 band energies (ev): -4.9061 3.0711 4.9547 5.0384 k =-0.3650-0.1250 0.1250 band energies (ev): -4.9376 3.1367 4.9968 5.1002 k = 0.2500-0.5000 0.2500 band energies (ev): -4.0919 1.0087 4.4476 4.6847 k = 0.2600-0.5000 0.2500 band energies (ev): -4.0737 0.9573 4.4556 4.6994 k = 0.5000-0.2500-0.2500 band energies (ev): -4.0919 1.0087 4.4476 4.6847 k = 0.5100-0.2500-0.2500 band energies (ev): -4.0522 0.9609 4.3768 4.6538 k =-0.5000-0.2500 0.2500 band energies (ev): -4.0919 1.0087 4.4476 4.6847 k =-0.4900-0.2500 0.2500 band energies (ev): -4.1309 1.0570 4.5178 4.7160 k =-0.6250 0.3750-0.6250 band energies (ev): -3.2284 -0.4584 4.0007 4.7079 k =-0.6150 0.3750-0.6250 band energies (ev): -3.2212 -0.4816 4.0236 4.7232 k =-0.3750 0.6250 0.6250 band energies (ev): -3.2284 -0.4584 4.0007 4.7079 k =-0.3650 0.6250 0.6250 band energies (ev): -3.1995 -0.4729 3.9265 4.6902 k = 0.3750 0.6250-0.6250 band energies (ev): -3.2284 -0.4584 4.0007 4.7079 k = 0.3850 0.6250-0.6250 band energies (ev): -3.2576 -0.4423 4.0744 4.7260 k =-0.5000 0.2500-0.5000 band energies (ev): -3.4740 -0.0863 3.8178 5.0048 k =-0.4900 0.2500-0.5000 band energies (ev): -3.5037 -0.0530 3.8525 5.0220 k =-0.2500 0.5000 0.5000 band energies (ev): -3.4740 -0.0863 3.8178 5.0048 k =-0.2400 0.5000 0.5000 band energies (ev): -3.4830 -0.0436 3.7458 5.0007 k = 0.2500 0.5000-0.5000 band energies (ev): -3.4740 -0.0863 3.8178 5.0048 k = 0.2600 0.5000-0.5000 band energies (ev): -3.4650 -0.1281 3.8896 5.0087 k =-0.3750 0.1250-0.3750 band energies (ev): -4.3980 1.6690 3.9674 5.4984 k =-0.3650 0.1250-0.3750 band energies (ev): -4.4276 1.7226 4.0116 5.5151 k =-0.1250 0.3750 0.3750 band energies (ev): -4.3980 1.6690 3.9674 5.4984 k =-0.1150 0.3750 0.3750 band energies (ev): -4.4069 1.7218 3.9077 5.5043 k = 0.1250 0.3750-0.3750 band energies (ev): -4.3980 1.6690 3.9674 5.4984 k = 0.1350 0.3750-0.3750 band energies (ev): -4.3883 1.6150 4.0284 5.4917 k =-0.2500 0.0000-0.2500 band energies (ev): -5.1068 3.6113 4.6482 5.9836 k =-0.2400 0.0000-0.2500 band energies (ev): -5.1277 3.6755 4.6957 5.9952 k = 0.0000 0.2500 0.2500 band energies (ev): -5.1068 3.6113 4.6482 5.9836 k = 0.0100 0.2500 0.2500 band energies (ev): -5.1064 3.6066 4.6527 5.9827 k = 0.5000 0.0000 0.0000 band energies (ev): -4.5665 2.7889 4.3812 4.3812 k = 0.5100 0.0000 0.0000 band energies (ev): -4.5235 2.6992 4.3441 4.3441 k =-0.5000 0.0000 0.0000 band energies (ev): -4.5665 2.7889 4.3812 4.3812 k =-0.4900 0.0000 0.0000 band energies (ev): -4.6088 2.8786 4.4189 4.4189 k = 0.1250-0.6250 0.1250 band energies (ev): -3.8576 1.3636 3.6036 4.0615 k = 0.1350-0.6250 0.1250 band energies (ev): -3.8483 1.3368 3.5879 4.0692 k = 0.6250-0.1250-0.1250 band energies (ev): -3.8576 1.3636 3.6036 4.0615 k = 0.6350-0.1250-0.1250 band energies (ev): -3.8057 1.2910 3.5577 4.0337 k =-0.6250-0.1250 0.1250 band energies (ev): -3.8576 1.3636 3.6036 4.0615 k =-0.6150-0.1250 0.1250 band energies (ev): -3.9088 1.4359 3.6507 4.0899 k =-0.7500 0.2500-0.7500 band energies (ev): -2.9310 -0.0820 2.7419 4.0640 k =-0.7400 0.2500-0.7500 band energies (ev): -2.9223 -0.1079 2.7430 4.0784 k =-0.2500 0.7500 0.7500 band energies (ev): -2.9310 -0.0820 2.7419 4.0640 k =-0.2400 0.7500 0.7500 band energies (ev): -2.8794 -0.1234 2.6855 4.0469 k = 0.2500 0.7500-0.7500 band energies (ev): -2.9310 -0.0820 2.7419 4.0640 k = 0.2600 0.7500-0.7500 band energies (ev): -2.9824 -0.0407 2.7998 4.0817 k =-0.6250 0.1250-0.6250 band energies (ev): -2.7254 -0.3423 2.2821 4.3829 k =-0.6150 0.1250-0.6250 band energies (ev): -2.7546 -0.3191 2.3007 4.4036 k =-0.1250 0.6250 0.6250 band energies (ev): -2.7254 -0.3423 2.2821 4.3829 k =-0.1150 0.6250 0.6250 band energies (ev): -2.7169 -0.3238 2.2323 4.3760 k = 0.1250 0.6250-0.6250 band energies (ev): -2.7254 -0.3423 2.2821 4.3829 k = 0.1350 0.6250-0.6250 band energies (ev): -2.7348 -0.3609 2.3347 4.3902 k =-0.5000 0.0000-0.5000 band energies (ev): -3.6051 0.8214 2.5206 4.9435 k =-0.4900 0.0000-0.5000 band energies (ev): -3.6416 0.8675 2.5536 4.9670 k = 0.0000 0.5000 0.5000 band energies (ev): -3.6051 0.8214 2.5206 4.9435 k = 0.0100 0.5000 0.5000 band energies (ev): -3.6048 0.8186 2.5241 4.9436 k = 0.7500 0.0000 0.0000 band energies (ev): -3.2564 0.5626 3.6615 3.6615 k = 0.7600 0.0000 0.0000 band energies (ev): -3.1943 0.4755 3.6422 3.6422 k =-0.7500 0.0000 0.0000 band energies (ev): -3.2564 0.5626 3.6615 3.6615 k =-0.7400 0.0000 0.0000 band energies (ev): -3.3178 0.6495 3.6812 3.6812 k =-0.8750 0.1250-0.8750 band energies (ev): -2.3597 -0.5220 2.8338 3.5848 k =-0.8650 0.1250-0.8750 band energies (ev): -2.3546 -0.5241 2.7973 3.5921 k =-0.1250 0.8750 0.8750 band energies (ev): -2.3597 -0.5220 2.8338 3.5848 k =-0.1150 0.8750 0.8750 band energies (ev): -2.2922 -0.5979 2.8193 3.5755 k = 0.1250 0.8750-0.8750 band energies (ev): -2.3597 -0.5220 2.8338 3.5848 k = 0.1350 0.8750-0.8750 band energies (ev): -2.4267 -0.4458 2.8495 3.5949 k =-0.7500 0.0000-0.7500 band energies (ev): -1.9176 -0.9205 1.9671 3.8431 k =-0.7400 0.0000-0.7500 band energies (ev): -1.9401 -0.8969 1.9505 3.8584 k = 0.0000 0.7500 0.7500 band energies (ev): -1.9176 -0.9205 1.9671 3.8431 k = 0.0100 0.7500 0.7500 band energies (ev): -1.9209 -0.9176 1.9685 3.8435 k =-1.0000 0.0000 0.0000 band energies (ev): -1.5084 -1.5084 3.4147 3.4147 k =-0.9900 0.0000 0.0000 band energies (ev): -1.5855 -1.4308 3.4151 3.4151 k = 0.0000-0.5000-0.2500 band energies (ev): -4.3192 2.0117 3.5611 4.8467 k = 0.0100-0.5000-0.2500 band energies (ev): -4.3189 2.0088 3.5641 4.8464 k = 0.2500 0.0000 0.5000 band energies (ev): -4.3192 2.0117 3.5611 4.8467 k = 0.2600 0.0000 0.5000 band energies (ev): -4.2993 1.9647 3.5141 4.8687 k = 0.5000 0.0000-0.2500 band energies (ev): -4.3192 2.0117 3.5611 4.8467 k = 0.5100 0.0000-0.2500 band energies (ev): -4.2774 1.9475 3.5252 4.7867 k =-0.5000 0.0000 0.2500 band energies (ev): -4.3192 2.0117 3.5611 4.8467 k =-0.4900 0.0000 0.2500 band energies (ev): -4.3603 2.0759 3.5978 4.9068 k = 0.8750 0.3750 0.6250 band energies (ev): -3.4312 0.4575 2.9560 4.3428 k = 0.8850 0.3750 0.6250 band energies (ev): -3.4366 0.4951 2.9120 4.3349 k =-0.8750 0.3750-0.6250 band energies (ev): -3.4312 0.4575 2.9560 4.3428 k =-0.8650 0.3750-0.6250 band energies (ev): -3.4255 0.4187 3.0016 4.3514 k =-0.6250 0.8750-0.3750 band energies (ev): -3.4312 0.4575 2.9560 4.3428 k =-0.6150 0.8750-0.3750 band energies (ev): -3.4066 0.4190 2.9242 4.3564 k =-0.3750 0.8750 0.6250 band energies (ev): -3.4312 0.4575 2.9560 4.3428 k =-0.3650 0.8750 0.6250 band energies (ev): -3.3846 0.4133 2.9201 4.2867 k = 0.3750 0.8750-0.6250 band energies (ev): -3.4312 0.4575 2.9560 4.3428 k = 0.3850 0.8750-0.6250 band energies (ev): -3.4773 0.5019 2.9923 4.3994 k = 0.7500 0.2500 0.5000 band energies (ev): -2.7767 -0.4917 2.8291 4.1115 k = 0.7600 0.2500 0.5000 band energies (ev): -2.7561 -0.4886 2.7844 4.0778 k =-0.7500 0.2500-0.5000 band energies (ev): -2.7767 -0.4917 2.8291 4.1115 k =-0.7400 0.2500-0.5000 band energies (ev): -2.7983 -0.4934 2.8737 4.1465 k = 1.0000 0.2500 0.7500 band energies (ev): -3.0573 0.3432 2.9095 3.5109 k = 1.0100 0.2500 0.7500 band energies (ev): -3.0571 0.3424 2.9083 3.5131 k =-0.7500 1.0000-0.2500 band energies (ev): -3.0573 0.3432 2.9095 3.5109 k =-0.7400 1.0000-0.2500 band energies (ev): -3.0416 0.3251 2.8670 3.5075 k =-0.2500 1.0000 0.7500 band energies (ev): -3.0573 0.3432 2.9095 3.5109 k =-0.2400 1.0000 0.7500 band energies (ev): -2.9982 0.2733 2.8951 3.4698 k = 0.2500 1.0000-0.7500 band energies (ev): -3.0573 0.3432 2.9095 3.5109 k = 0.2600 1.0000-0.7500 band energies (ev): -3.1159 0.4129 2.9249 3.5532 k = 0.8750 0.1250 0.6250 band energies (ev): -2.1813 -0.6256 2.2106 3.3102 k = 0.8850 0.1250 0.6250 band energies (ev): -2.1706 -0.6271 2.2246 3.2632 k =-0.8750 0.1250-0.6250 band energies (ev): -2.1813 -0.6256 2.2106 3.3102 k =-0.8650 0.1250-0.6250 band energies (ev): -2.1929 -0.6235 2.1976 3.3583 k =-0.6250 0.8750-0.1250 band energies (ev): -2.1813 -0.6256 2.2106 3.3102 k =-0.6150 0.8750-0.1250 band energies (ev): -2.1750 -0.6302 2.2002 3.2951 k =-0.1250 0.8750 0.6250 band energies (ev): -2.1813 -0.6256 2.2106 3.3102 k =-0.1150 0.8750 0.6250 band energies (ev): -2.1330 -0.6675 2.1916 3.2901 k = 0.1250 0.8750-0.6250 band energies (ev): -2.1813 -0.6256 2.2106 3.3102 k = 0.1350 0.8750-0.6250 band energies (ev): -2.2304 -0.5831 2.2308 3.3320 k = 0.7500 0.0000 0.5000 band energies (ev): -2.5316 -0.2631 2.0434 3.6874 k = 0.7600 0.0000 0.5000 band energies (ev): -2.4842 -0.3048 2.0403 3.6261 k =-0.7500 0.0000-0.5000 band energies (ev): -2.5316 -0.2631 2.0434 3.6874 k =-0.7400 0.0000-0.5000 band energies (ev): -2.5789 -0.2214 2.0479 3.7488 k =-0.5000 0.7500 0.0000 band energies (ev): -2.5316 -0.2631 2.0434 3.6874 k =-0.4900 0.7500 0.0000 band energies (ev): -2.5565 -0.2354 2.0660 3.6720 k = 0.0000 0.7500 0.5000 band energies (ev): -2.5316 -0.2631 2.0434 3.6874 k = 0.0100 0.7500 0.5000 band energies (ev): -2.5320 -0.2640 2.0452 3.6880 k = 0.0000 1.0000-0.2500 band energies (ev): -1.4294 -1.4294 2.8528 2.8528 k = 0.0100 1.0000-0.2500 band energies (ev): -1.4476 -1.4111 2.8048 2.9012 k = 0.2500 0.0000-1.0000 band energies (ev): -1.4294 -1.4294 2.8528 2.8528 k = 0.2600 0.0000-1.0000 band energies (ev): -1.4241 -1.4241 2.8228 2.8228 k =-1.0000 0.0000-0.2500 band energies (ev): -1.4294 -1.4294 2.8528 2.8528 k =-0.9900 0.0000-0.2500 band energies (ev): -1.4992 -1.3593 2.8422 2.8647 k = 0.0000 1.0000-0.5000 band energies (ev): -1.3421 -1.3421 2.4168 2.4168 k = 0.0100 1.0000-0.5000 band energies (ev): -1.3880 -1.2964 2.3829 2.4522 Writing output data file si.save GW : 14.61s CPU time, 15.00s WALL time Frequency= 0.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 inveps_{GG}(q,w) = 0.07699 0.00000 Frequency= 1.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 inveps_{GG}(q,w) = 0.08171 0.00000 Frequency= 2.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 kpoint 22 ibnd 5 solve_linter: root not converged 0.503E-01 kpoint 58 ibnd 5 solve_linter: root not converged 0.571E-10 inveps_{GG}(q,w) = 0.09524 0.00005 Frequency= 3.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 kpoint 54 ibnd 5 solve_linter: root not converged 0.981E-10 inveps_{GG}(q,w) = 0.11510 -0.00005 Frequency= 4.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 inveps_{GG}(q,w) = 0.13954 0.00000 Frequency= 5.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 kpoint 81 ibnd 5 solve_linter: root not converged 0.715E-10 inveps_{GG}(q,w) = 0.16885 0.00000 Frequency= 10.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 kpoint 11 ibnd 5 solve_linter: root not converged 0.556E-10 kpoint 16 ibnd 5 solve_linter: root not converged 0.790E-10 inveps_{GG}(q,w) = 0.33752 -0.00053 Frequency= 15.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 inveps_{GG}(q,w) = 0.49730 0.00000 Frequency= 20.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 kpoint 3 ibnd 5 solve_linter: root not converged 0.556E-10 inveps_{GG}(q,w) = 0.62411 0.00050 Frequency= 40.000 Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000 kpoint 42 ibnd 5 solve_linter: root not converged 0.156E-10 inveps_{GG}(q,w) = 0.85853 0.00000 (-9.998978977745836E-003,-3.253304068263868E-010) (-9.947861211330981E-003,-4.510131240383103E-010) (-9.801198678945869E-003,5.443562748903024E-007) (-9.586074408563128E-003,-5.931888814591273E-007) (-9.321365607643866E-003,3.251507251067251E-008) (-9.003810696417208E-003,5.236336801806760E-008) (-7.176644346576938E-003,-5.751829831847389E-006) (-5.445711091359711E-003,2.146620413083395E-011) (-4.072023048237631E-003,5.419324531803639E-006) (-1.532522576165415E-003,-4.772754041128151E-012) 0.00000 PADE INVEPS: 0.00000 -0.00999 0.00000 PADE INVEPS: 1.00000 -0.01004 -0.00007 PADE INVEPS: 2.00000 -0.01017 -0.00017 PADE INVEPS: 3.00000 -0.01038 -0.00030 PADE INVEPS: 4.00000 -0.01066 -0.00046 PADE INVEPS: 5.00000 -0.01101 -0.00066 PADE INVEPS: 6.00000 -0.01145 -0.00090 PADE INVEPS: 7.00000 -0.01201 -0.00121 PADE INVEPS: 8.00000 -0.01270 -0.00159 PADE INVEPS: 9.00000 -0.01356 -0.00210 PADE INVEPS: 10.00000 -0.01464 -0.00280 PADE INVEPS: 11.00000 -0.01600 -0.00381 PADE INVEPS: 12.00000 -0.01771 -0.00531 PADE INVEPS: 13.00000 -0.01982 -0.00769 PADE INVEPS: 14.00000 -0.02225 -0.01164 PADE INVEPS: 15.00000 -0.02421 -0.01847 PADE INVEPS: 16.00000 -0.02257 -0.02957 PADE INVEPS: 17.00000 -0.01063 -0.04109 PADE INVEPS: 18.00000 0.00833 -0.03947 PADE INVEPS: 19.00000 0.01782 -0.02732 PADE INVEPS: 20.00000 0.01840 -0.01721 PADE INVEPS: 21.00000 0.01632 -0.01112 PADE INVEPS: 22.00000 0.01399 -0.00757 PADE INVEPS: 23.00000 0.01197 -0.00540 PADE INVEPS: 24.00000 0.01033 -0.00402 PADE INVEPS: 25.00000 0.00901 -0.00309 PADE INVEPS: 26.00000 0.00793 -0.00243 PADE INVEPS: 27.00000 0.00704 -0.00196 PADE INVEPS: 28.00000 0.00630 -0.00161 PADE INVEPS: 29.00000 0.00569 -0.00134 PADE INVEPS: 30.00000 0.00516 -0.00113 PADE INVEPS: 31.00000 0.00471 -0.00097 PADE INVEPS: 32.00000 0.00432 -0.00083 PADE INVEPS: 33.00000 0.00397 -0.00072 PADE INVEPS: 34.00000 0.00368 -0.00063 PADE INVEPS: 35.00000 0.00341 -0.00056 PADE INVEPS: 36.00000 0.00318 -0.00049 PADE INVEPS: 37.00000 0.00296 -0.00044 PADE INVEPS: 38.00000 0.00278 -0.00039 PADE INVEPS: 39.00000 0.00261 -0.00035 PADE INVEPS: 40.00000 0.00245 -0.00032 PADE INVEPS: 41.00000 0.00231 -0.00029 PADE INVEPS: 42.00000 0.00218 -0.00026 PADE INVEPS: 43.00000 0.00207 -0.00024 PADE INVEPS: 44.00000 0.00196 -0.00022 PADE INVEPS: 45.00000 0.00186 -0.00020 PADE INVEPS: 46.00000 0.00177 -0.00018 PADE INVEPS: 47.00000 0.00168 -0.00017 PADE INVEPS: 48.00000 0.00161 -0.00015 PADE INVEPS: 49.00000 0.00153 -0.00014 PADE INVEPS: 50.00000 0.00146 -0.00013 PADE INVEPS: 51.00000 0.00140 -0.00012 PADE INVEPS: 52.00000 0.00134 -0.00011 PADE INVEPS: 53.00000 0.00129 -0.00010 PADE INVEPS: 54.00000 0.00124 -0.00010 PADE INVEPS: 55.00000 0.00119 -0.00009 PADE INVEPS: 56.00000 0.00114 -0.00008 PADE INVEPS: 57.00000 0.00110 -0.00008 PADE INVEPS: 58.00000 0.00106 -0.00007 PADE INVEPS: 59.00000 0.00102 -0.00007 PADE INVEPS: 60.00000 0.00098 -0.00006 PADE INVEPS: 61.00000 0.00095 -0.00006 PADE INVEPS: 62.00000 0.00092 -0.00005 PADE INVEPS: 63.00000 0.00089 -0.00005 PADE INVEPS: 64.00000 0.00086 -0.00005 PADE INVEPS: 65.00000 0.00083 -0.00004 PADE INVEPS: 66.00000 0.00080 -0.00004 PADE INVEPS: 67.00000 0.00078 -0.00004 PADE INVEPS: 68.00000 0.00075 -0.00004 PADE INVEPS: 69.00000 0.00073 -0.00003 PADE INVEPS: 70.00000 0.00071 -0.00003 PADE INVEPS: 71.00000 0.00069 -0.00003 PADE INVEPS: 72.00000 0.00067 -0.00003 PADE INVEPS: 73.00000 0.00065 -0.00003 PADE INVEPS: 74.00000 0.00063 -0.00002 PADE INVEPS: 75.00000 0.00062 -0.00002 PADE INVEPS: 76.00000 0.00060 -0.00002 PADE INVEPS: 77.00000 0.00058 -0.00002 PADE INVEPS: 78.00000 0.00057 -0.00002 PADE INVEPS: 79.00000 0.00055 -0.00002 PADE INVEPS: 80.00000 0.00054 -0.00002 PADE INVEPS: 81.00000 0.00052 -0.00001 PADE INVEPS: 82.00000 0.00051 -0.00001 PADE INVEPS: 83.00000 0.00050 -0.00001 PADE INVEPS: 84.00000 0.00049 -0.00001 PADE INVEPS: 85.00000 0.00048 -0.00001 PADE INVEPS: 86.00000 0.00046 -0.00001 PADE INVEPS: 87.00000 0.00045 -0.00001 PADE INVEPS: 88.00000 0.00044 -0.00001 PADE INVEPS: 89.00000 0.00043 -0.00001 PADE INVEPS: 90.00000 0.00042 -0.00001