Program PHONON v.5.0.2 (svn rev. 9656) starts on 30Sep2016 at 16: 8:53 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.php Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file Pb.pz-dn-rrkjus_psl.0.2.2.UPF: wavefunction(s) 6S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 11065 3705 1009 876687 168933 24405 Check: negative/imaginary core charge= -0.000011 0.000000 Eigenvectors exchange needed 68 79 Eigenvectors exchange needed 68 80 Calculation of q = 1.0000000 0.0000000 0.0000000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 11065 3705 1085 876687 168933 26745 bravais-lattice index = 1 lattice parameter (alat) = 15.2312 a.u. unit-cell volume = 3533.4778 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 5 number of electrons = 336.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 600.0000 Ry Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.231200 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 alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Pb read from file: ./Pb.pz-dn-rrkjus_psl.0.2.2.UPF MD5 check sum: f293cdc2fc6c20ba5f0b9ae9417f3b8f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1281 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: ./Nb.pz-sp-van.UPF MD5 check sum: 7933e59fc81884fb35afd18e2d74650d Pseudo is Ultrasoft, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 4 for Ti read from file: ./Ti.pz-sp-van_ak.UPF MD5 check sum: 48d8588ef2b4aa9c18a098f9db6cb73b Pseudo is Ultrasoft, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 5 for O read from file: ./O.pz-n-rrkjus_psl.0.1.UPF MD5 check sum: 512996583985d3504dc29aa8d1c8f4d4 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1095 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 Pb 14.00 207.20000 Pb( 1.00) Nb 13.00 92.90640 Nb( 1.00) Mg 2.00 24.30500 Mg( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.2500000 0.2500000 0.2500000 ) 2 Pb tau( 2) = ( 0.7500000 0.2500000 0.2500000 ) 3 Pb tau( 3) = ( 0.2500000 0.7500000 0.2500000 ) 4 Pb tau( 4) = ( 0.7500000 0.7500000 0.2500000 ) 5 Pb tau( 5) = ( 0.2500000 0.2500000 0.7500000 ) 6 Pb tau( 6) = ( 0.7500000 0.2500000 0.7500000 ) 7 Pb tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 Pb tau( 8) = ( 0.7500000 0.7500000 0.7500000 ) 9 Nb tau( 9) = ( 0.0000000 0.0000000 0.0000000 ) 10 Nb tau( 10) = ( 0.5000000 0.5000000 0.0000000 ) 11 Nb tau( 11) = ( 0.5000000 0.0000000 0.5000000 ) 12 Nb tau( 12) = ( 0.0000000 0.5000000 0.5000000 ) 13 Mg tau( 13) = ( 0.5000000 0.0000000 0.0000000 ) 14 Mg tau( 14) = ( 0.5000000 0.5000000 0.5000000 ) 15 Ti tau( 15) = ( 0.0000000 0.5000000 0.0000000 ) 16 Ti tau( 16) = ( 0.0000000 0.0000000 0.5000000 ) 17 O tau( 17) = ( 0.2500000 0.0000000 0.0000000 ) 18 O tau( 18) = ( 0.0000000 0.2500000 0.0000000 ) 19 O tau( 19) = ( 0.0000000 0.0000000 0.2500000 ) 20 O tau( 20) = ( 0.7500000 0.0000000 0.0000000 ) 21 O tau( 21) = ( 0.5000000 0.2500000 0.0000000 ) 22 O tau( 22) = ( 0.5000000 0.0000000 0.2500000 ) 23 O tau( 23) = ( 0.2500000 0.5000000 0.0000000 ) 24 O tau( 24) = ( 0.0000000 0.7500000 0.0000000 ) 25 O tau( 25) = ( 0.0000000 0.5000000 0.2500000 ) 26 O tau( 26) = ( 0.7500000 0.5000000 0.0000000 ) 27 O tau( 27) = ( 0.5000000 0.7500000 0.0000000 ) 28 O tau( 28) = ( 0.5000000 0.5000000 0.2500000 ) 29 O tau( 29) = ( 0.2500000 0.0000000 0.5000000 ) 30 O tau( 30) = ( 0.0000000 0.2500000 0.5000000 ) 31 O tau( 31) = ( 0.0000000 0.0000000 0.7500000 ) 32 O tau( 32) = ( 0.7500000 0.0000000 0.5000000 ) 33 O tau( 33) = ( 0.5000000 0.2500000 0.5000000 ) 34 O tau( 34) = ( 0.5000000 0.0000000 0.7500000 ) 35 O tau( 35) = ( 0.2500000 0.5000000 0.5000000 ) 36 O tau( 36) = ( 0.0000000 0.7500000 0.5000000 ) 37 O tau( 37) = ( 0.0000000 0.5000000 0.7500000 ) 38 O tau( 38) = ( 0.7500000 0.5000000 0.5000000 ) 39 O tau( 39) = ( 0.5000000 0.7500000 0.5000000 ) 40 O tau( 40) = ( 0.5000000 0.5000000 0.7500000 ) number of k points= 12 Marzari-Vanderbilt smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.1666667 0.1666667 0.1666667), wk = 0.5925926 k( 2) = ( 1.1666667 0.1666667 0.1666667), wk = 0.0000000 k( 3) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.5925926 k( 4) = ( 1.1666667 0.1666667 -0.5000000), wk = 0.0000000 k( 5) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.1481481 k( 6) = ( 1.1666667 -0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0740741 k( 8) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000 k( 9) = ( -0.5000000 0.1666667 0.1666667), wk = 0.2962963 k( 10) = ( 0.5000000 0.1666667 0.1666667), wk = 0.0000000 k( 11) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.2962963 k( 12) = ( 0.5000000 -0.5000000 0.1666667), wk = 0.0000000 Dense grid: 876687 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 168933 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 64.47 Mb ( 21124, 200) NL pseudopotentials 145.69 Mb ( 21124, 452) Each V/rho on FFT grid 26.37 Mb (1728000) Each G-vector array 6.69 Mb ( 876687) G-vector shells 0.02 Mb ( 2941) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 257.86 Mb ( 21124, 800) Each subspace H/S matrix 9.77 Mb ( 800, 800) Each matrix 1.38 Mb ( 452, 200) Check: negative/imaginary core charge= -0.000011 0.000000 The potential is recalculated from file : ./_ph0/ZovZu.save/charge-density.dat Starting wfc are 236 atomic wfcs total cpu time spent up to now is 61.0 secs Band Structure Calculation Davidson diagonalization with overlap ethr = 2.98E-12, avg # of iterations = 40.5 total cpu time spent up to now is 3144.1 secs End of band structure calculation k = 0.1667 0.1667 0.1667 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7359 -23.7358 -23.7357 -23.7356 -23.6860 -23.6859 -21.7370 -21.7368 -21.7367 -21.7365 -21.5506 -21.5504 -21.2421 -21.2419 -21.0642 -21.0640 -21.0638 -21.0636 -7.9859 -7.7498 -7.6046 -7.4063 -7.3333 -7.2744 -7.0075 -6.9381 -6.9225 -6.9182 -6.8961 -6.8231 -6.8229 -6.6307 -6.5746 -6.4625 -6.3678 -6.3636 -6.2899 -6.1664 -6.1281 -6.1276 -6.0892 -6.0782 -5.9904 -5.9829 -5.9809 -5.9658 -5.9645 -5.9596 -5.9384 -5.9369 -5.9367 -5.9333 -5.9313 -5.9302 -5.9300 -5.9241 -5.9233 -5.9214 -5.9202 -5.9186 -5.9142 -5.9104 -5.9097 -5.8918 -5.8861 -5.8822 -5.8797 -5.8663 -5.8601 -5.8414 -5.7837 -5.7694 -5.7471 -5.6438 -5.6124 -5.5853 -5.5830 -5.5048 -5.4229 -5.3950 -5.3103 -5.2671 1.9359 1.9675 1.9793 2.3313 2.3363 2.3396 2.9680 3.1496 4.2272 4.4214 4.4514 4.5072 4.5401 4.6597 4.7508 4.7832 5.1232 5.2516 5.3524 5.6442 5.8321 5.8513 5.9116 5.9707 5.9883 6.0424 6.0760 6.1921 6.2730 6.4032 6.4716 6.4944 6.5556 6.5628 6.6678 6.6704 6.7353 6.7590 6.8751 6.9133 6.9508 7.1645 7.2872 7.3188 7.3550 7.3953 7.4158 7.5839 7.6185 7.6416 7.7118 7.7221 7.8146 7.8917 7.9202 7.9727 7.9818 8.1826 8.2327 8.3422 8.3651 8.3898 8.4274 8.4884 8.6044 8.6640 8.7200 8.7589 8.7743 8.8955 8.9753 9.2227 9.2551 9.2711 9.2751 9.2970 9.3081 9.3529 9.3701 9.8600 10.9315 11.5914 11.6011 11.6027 11.6076 12.1421 12.5549 12.6142 12.7041 12.9017 12.9362 13.0241 13.0272 13.1651 13.2108 13.2573 13.4152 13.4160 13.4573 13.5294 13.5401 13.7301 13.7796 13.9335 13.9771 14.0940 14.1440 14.2296 14.4476 14.4567 14.4960 14.5014 k = 1.1667 0.1667 0.1667 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7359 -23.7358 -23.7357 -23.7356 -23.6860 -23.6859 -21.7370 -21.7368 -21.7367 -21.7365 -21.5506 -21.5504 -21.2421 -21.2419 -21.0642 -21.0640 -21.0638 -21.0636 -7.9859 -7.7498 -7.6046 -7.4063 -7.3333 -7.2744 -7.0075 -6.9381 -6.9225 -6.9182 -6.8961 -6.8231 -6.8229 -6.6307 -6.5746 -6.4625 -6.3678 -6.3636 -6.2899 -6.1664 -6.1281 -6.1276 -6.0892 -6.0782 -5.9904 -5.9829 -5.9809 -5.9658 -5.9645 -5.9596 -5.9384 -5.9369 -5.9367 -5.9333 -5.9313 -5.9302 -5.9300 -5.9241 -5.9233 -5.9214 -5.9202 -5.9186 -5.9142 -5.9104 -5.9097 -5.8918 -5.8861 -5.8822 -5.8797 -5.8663 -5.8601 -5.8414 -5.7837 -5.7694 -5.7471 -5.6438 -5.6124 -5.5853 -5.5830 -5.5048 -5.4229 -5.3950 -5.3103 -5.2671 1.9359 1.9675 1.9793 2.3313 2.3363 2.3396 2.9680 3.1496 4.2272 4.4214 4.4514 4.5072 4.5401 4.6597 4.7508 4.7832 5.1232 5.2516 5.3524 5.6442 5.8321 5.8513 5.9116 5.9707 5.9883 6.0424 6.0760 6.1921 6.2730 6.4032 6.4716 6.4944 6.5556 6.5628 6.6678 6.6704 6.7353 6.7590 6.8751 6.9133 6.9508 7.1645 7.2872 7.3188 7.3550 7.3953 7.4158 7.5839 7.6185 7.6416 7.7118 7.7221 7.8146 7.8917 7.9202 7.9727 7.9818 8.1826 8.2327 8.3422 8.3651 8.3898 8.4274 8.4884 8.6044 8.6640 8.7200 8.7589 8.7743 8.8955 8.9753 9.2227 9.2551 9.2711 9.2751 9.2970 9.3081 9.3529 9.3701 9.8600 10.9315 11.5914 11.6011 11.6027 11.6076 12.1421 12.5549 12.6142 12.7041 12.9017 12.9362 13.0241 13.0272 13.1651 13.2108 13.2573 13.4152 13.4160 13.4573 13.5294 13.5401 13.7301 13.7796 13.9335 13.9771 14.0940 14.1440 14.2296 14.4476 14.4567 14.4960 14.5014 k = 0.1667 0.1667-0.5000 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7357 -23.7357 -23.7353 -23.7353 -23.6860 -23.6860 -21.7376 -21.7376 -21.7367 -21.7367 -21.5505 -21.5505 -21.2420 -21.2420 -21.0641 -21.0641 -21.0637 -21.0637 -7.8032 -7.8032 -7.4563 -7.4563 -7.3189 -7.3189 -7.0640 -7.0640 -6.9091 -6.9091 -6.8481 -6.8481 -6.7351 -6.7351 -6.5246 -6.5246 -6.4062 -6.4062 -6.2783 -6.2783 -6.1717 -6.1717 -6.1128 -6.1128 -5.9721 -5.9721 -5.9681 -5.9681 -5.9524 -5.9524 -5.9455 -5.9455 -5.9440 -5.9440 -5.9299 -5.9299 -5.9236 -5.9236 -5.9197 -5.9197 -5.9159 -5.9159 -5.9010 -5.9010 -5.8895 -5.8895 -5.8670 -5.8670 -5.8091 -5.8091 -5.8070 -5.8070 -5.7927 -5.7927 -5.6932 -5.6932 -5.6172 -5.6172 -5.5715 -5.5715 -5.4183 -5.4183 -5.2712 -5.2712 2.1300 2.1300 2.1628 2.1628 2.3683 2.3683 2.6832 2.6832 4.4193 4.4193 4.7184 4.7184 4.9677 4.9677 5.0435 5.0435 5.1526 5.1526 5.4610 5.4610 5.7920 5.7920 5.8288 5.8288 5.9274 5.9274 6.0014 6.0014 6.1528 6.1528 6.2798 6.2798 6.5177 6.5177 6.6325 6.6325 6.7501 6.7501 6.8678 6.8678 7.0476 7.0476 7.2079 7.2079 7.2741 7.2741 7.5500 7.5500 7.6944 7.6944 7.8027 7.8027 7.8421 7.8421 8.0013 8.0013 8.1371 8.1371 8.2466 8.2466 8.4826 8.4826 8.5819 8.5819 8.7379 8.7379 8.7525 8.7525 8.8991 8.8991 8.9778 8.9778 9.0048 9.0048 9.0946 9.0946 9.2783 9.2783 9.4403 9.4403 11.6075 11.6075 11.6640 11.6640 11.8460 11.8460 12.7292 12.7292 12.7819 12.7819 13.0528 13.0528 13.1315 13.1315 13.2900 13.2900 13.4594 13.4594 13.5095 13.5095 13.6194 13.6194 13.8894 13.8894 14.0322 14.0322 14.3680 14.3680 14.4598 14.4598 14.6591 14.6591 k = 1.1667 0.1667-0.5000 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7357 -23.7357 -23.7353 -23.7353 -23.6860 -23.6860 -21.7376 -21.7376 -21.7367 -21.7367 -21.5505 -21.5505 -21.2420 -21.2420 -21.0641 -21.0641 -21.0637 -21.0637 -7.8032 -7.8032 -7.4563 -7.4563 -7.3189 -7.3189 -7.0640 -7.0640 -6.9091 -6.9091 -6.8481 -6.8481 -6.7351 -6.7351 -6.5246 -6.5246 -6.4062 -6.4062 -6.2783 -6.2783 -6.1717 -6.1717 -6.1128 -6.1128 -5.9721 -5.9721 -5.9681 -5.9681 -5.9524 -5.9524 -5.9455 -5.9455 -5.9440 -5.9440 -5.9299 -5.9299 -5.9236 -5.9236 -5.9197 -5.9197 -5.9159 -5.9159 -5.9010 -5.9010 -5.8895 -5.8895 -5.8670 -5.8670 -5.8091 -5.8091 -5.8070 -5.8070 -5.7927 -5.7927 -5.6932 -5.6932 -5.6172 -5.6172 -5.5715 -5.5715 -5.4183 -5.4183 -5.2712 -5.2712 2.1300 2.1300 2.1628 2.1628 2.3683 2.3683 2.6832 2.6832 4.4193 4.4193 4.7184 4.7184 4.9677 4.9677 5.0435 5.0435 5.1526 5.1526 5.4610 5.4610 5.7920 5.7920 5.8288 5.8288 5.9274 5.9274 6.0014 6.0014 6.1528 6.1528 6.2798 6.2798 6.5177 6.5177 6.6325 6.6325 6.7501 6.7501 6.8678 6.8678 7.0476 7.0476 7.2079 7.2079 7.2741 7.2741 7.5500 7.5500 7.6944 7.6944 7.8027 7.8027 7.8421 7.8421 8.0013 8.0013 8.1371 8.1371 8.2466 8.2466 8.4826 8.4826 8.5819 8.5819 8.7379 8.7379 8.7525 8.7525 8.8991 8.8991 8.9778 8.9778 9.0048 9.0048 9.0946 9.0946 9.2783 9.2783 9.4403 9.4403 11.6075 11.6075 11.6640 11.6640 11.8460 11.8460 12.7292 12.7292 12.7819 12.7819 13.0528 13.0528 13.1315 13.1315 13.2900 13.2900 13.4594 13.4594 13.5095 13.5095 13.6194 13.6194 13.8894 13.8894 14.0322 14.0322 14.3680 14.3680 14.4598 14.4598 14.6591 14.6591 k = 0.1667-0.5000-0.5000 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7354 -23.7354 -23.7352 -23.7352 -23.6860 -23.6860 -21.7380 -21.7380 -21.7372 -21.7372 -21.5505 -21.5505 -21.2420 -21.2420 -21.0644 -21.0644 -21.0635 -21.0635 -7.6015 -7.6015 -7.5679 -7.5679 -7.2898 -7.2898 -7.1557 -7.1557 -6.9479 -6.9479 -6.7930 -6.7930 -6.7332 -6.7332 -6.5537 -6.5537 -6.4039 -6.4039 -6.3434 -6.3434 -6.1904 -6.1904 -6.1329 -6.1329 -5.9641 -5.9641 -5.9544 -5.9544 -5.9534 -5.9534 -5.9451 -5.9451 -5.9442 -5.9442 -5.9383 -5.9383 -5.9286 -5.9286 -5.9169 -5.9169 -5.9095 -5.9095 -5.9085 -5.9085 -5.8415 -5.8415 -5.8407 -5.8407 -5.8030 -5.8030 -5.7912 -5.7912 -5.7751 -5.7751 -5.7318 -5.7318 -5.6441 -5.6441 -5.6241 -5.6241 -5.4241 -5.4241 -5.2143 -5.2143 2.2334 2.2334 2.3124 2.3124 2.3897 2.3897 2.4192 2.4192 4.6842 4.6842 4.9009 4.9009 5.0891 5.0891 5.1535 5.1535 5.2631 5.2631 5.4954 5.4954 5.5819 5.5819 5.7344 5.7344 5.7959 5.7959 5.8815 5.8815 6.0479 6.0479 6.1210 6.1210 6.3413 6.3413 6.4708 6.4708 6.5108 6.5108 7.0002 7.0002 7.1789 7.1789 7.2763 7.2763 7.3537 7.3537 7.5635 7.5635 7.5663 7.5663 7.7179 7.7179 8.0248 8.0248 8.1094 8.1094 8.3069 8.3069 8.3167 8.3167 8.4045 8.4045 8.6128 8.6128 8.6718 8.6718 8.7605 8.7605 8.8819 8.8819 8.9164 8.9164 8.9952 8.9952 9.0863 9.0863 9.3259 9.3259 9.3616 9.3616 11.7984 11.7984 11.8160 11.8160 11.8971 11.8971 12.4116 12.4116 12.6056 12.6056 12.9313 12.9313 13.0175 13.0175 13.1578 13.1578 13.4705 13.4705 13.5836 13.5836 13.7481 13.7481 14.0601 14.0601 14.1798 14.1798 14.2508 14.2508 14.6559 14.6559 14.7100 14.7100 k = 1.1667-0.5000-0.5000 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7354 -23.7354 -23.7352 -23.7352 -23.6860 -23.6860 -21.7380 -21.7380 -21.7372 -21.7372 -21.5505 -21.5505 -21.2420 -21.2420 -21.0644 -21.0644 -21.0635 -21.0635 -7.6015 -7.6015 -7.5679 -7.5679 -7.2898 -7.2898 -7.1557 -7.1557 -6.9479 -6.9479 -6.7930 -6.7930 -6.7332 -6.7332 -6.5537 -6.5537 -6.4039 -6.4039 -6.3434 -6.3434 -6.1904 -6.1904 -6.1329 -6.1329 -5.9641 -5.9641 -5.9544 -5.9544 -5.9534 -5.9534 -5.9451 -5.9451 -5.9442 -5.9442 -5.9383 -5.9383 -5.9286 -5.9286 -5.9169 -5.9169 -5.9095 -5.9095 -5.9085 -5.9085 -5.8415 -5.8415 -5.8407 -5.8407 -5.8030 -5.8030 -5.7912 -5.7912 -5.7751 -5.7751 -5.7318 -5.7318 -5.6441 -5.6441 -5.6241 -5.6241 -5.4241 -5.4241 -5.2143 -5.2143 2.2334 2.2334 2.3124 2.3124 2.3897 2.3897 2.4192 2.4192 4.6842 4.6842 4.9009 4.9009 5.0891 5.0891 5.1535 5.1535 5.2631 5.2631 5.4954 5.4954 5.5819 5.5819 5.7344 5.7344 5.7959 5.7959 5.8815 5.8815 6.0479 6.0479 6.1210 6.1210 6.3413 6.3413 6.4708 6.4708 6.5108 6.5108 7.0002 7.0002 7.1789 7.1789 7.2763 7.2763 7.3537 7.3537 7.5635 7.5635 7.5663 7.5663 7.7179 7.7179 8.0248 8.0248 8.1094 8.1094 8.3069 8.3069 8.3167 8.3167 8.4045 8.4045 8.6128 8.6128 8.6718 8.6718 8.7605 8.7605 8.8819 8.8819 8.9164 8.9164 8.9952 8.9952 9.0863 9.0863 9.3259 9.3259 9.3616 9.3616 11.7984 11.7984 11.8160 11.8160 11.8971 11.8971 12.4116 12.4116 12.6056 12.6056 12.9313 12.9313 13.0175 13.0175 13.1578 13.1578 13.4705 13.4705 13.5836 13.5836 13.7481 13.7481 14.0601 14.0601 14.1798 14.1798 14.2508 14.2508 14.6559 14.6559 14.7100 14.7100 k =-0.5000-0.5000-0.5000 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7354 -23.7354 -23.7352 -23.7352 -23.6856 -23.6856 -21.7380 -21.7380 -21.7371 -21.7371 -21.5505 -21.5505 -21.2427 -21.2427 -21.0644 -21.0644 -21.0635 -21.0635 -7.5650 -7.5650 -7.4336 -7.4336 -7.2894 -7.2894 -7.2543 -7.2543 -6.9470 -6.9470 -6.8180 -6.8180 -6.6690 -6.6690 -6.5527 -6.5527 -6.5230 -6.5230 -6.4039 -6.4039 -6.1537 -6.1537 -6.1320 -6.1320 -5.9626 -5.9626 -5.9569 -5.9569 -5.9541 -5.9541 -5.9533 -5.9533 -5.9451 -5.9451 -5.9417 -5.9417 -5.9398 -5.9398 -5.9353 -5.9353 -5.8814 -5.8814 -5.8706 -5.8706 -5.8682 -5.8682 -5.8328 -5.8328 -5.7868 -5.7868 -5.7837 -5.7837 -5.7837 -5.7837 -5.7454 -5.7454 -5.7373 -5.7373 -5.6302 -5.6302 -5.3287 -5.3287 -5.2147 -5.2147 2.2567 2.2567 2.3396 2.3396 2.4137 2.4137 2.4323 2.4323 4.8710 4.8710 4.9910 4.9910 5.1789 5.1789 5.2495 5.2495 5.5169 5.5169 5.5701 5.5701 5.5869 5.5869 5.7341 5.7341 5.7976 5.7976 5.8521 5.8521 5.9555 5.9555 6.0978 6.0978 6.1836 6.1836 6.2025 6.2025 6.2251 6.2251 6.4826 6.4826 6.5933 6.5933 6.8098 6.8098 7.7237 7.7237 7.8543 7.8543 7.8999 7.8999 8.0315 8.0315 8.0490 8.0490 8.0518 8.0518 8.5233 8.5233 8.5909 8.5909 8.6048 8.6048 8.6687 8.6687 8.6989 8.6989 8.7830 8.7830 8.8204 8.8204 8.9119 8.9119 8.9455 8.9455 9.0890 9.0890 9.3080 9.3080 9.3607 9.3607 11.7914 11.7914 11.8015 11.8015 11.9598 11.9598 12.2044 12.2044 12.2294 12.2294 12.8568 12.8568 12.8586 12.8586 13.2034 13.2034 13.2173 13.2173 13.2628 13.2628 13.4949 13.4949 14.0685 14.0685 14.0919 14.0919 14.6571 14.6571 14.7314 14.7314 15.1778 15.1778 k = 0.5000-0.5000-0.5000 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7354 -23.7354 -23.7352 -23.7352 -23.6856 -23.6856 -21.7380 -21.7380 -21.7371 -21.7371 -21.5505 -21.5505 -21.2427 -21.2427 -21.0644 -21.0644 -21.0635 -21.0635 -7.5650 -7.5650 -7.4336 -7.4336 -7.2894 -7.2894 -7.2543 -7.2543 -6.9470 -6.9470 -6.8180 -6.8180 -6.6690 -6.6690 -6.5527 -6.5527 -6.5230 -6.5230 -6.4039 -6.4039 -6.1537 -6.1537 -6.1320 -6.1320 -5.9626 -5.9626 -5.9569 -5.9569 -5.9541 -5.9541 -5.9533 -5.9533 -5.9451 -5.9451 -5.9417 -5.9417 -5.9398 -5.9398 -5.9353 -5.9353 -5.8814 -5.8814 -5.8706 -5.8706 -5.8682 -5.8682 -5.8328 -5.8328 -5.7868 -5.7868 -5.7837 -5.7837 -5.7837 -5.7837 -5.7454 -5.7454 -5.7373 -5.7373 -5.6302 -5.6302 -5.3287 -5.3287 -5.2147 -5.2147 2.2567 2.2567 2.3396 2.3396 2.4137 2.4137 2.4323 2.4323 4.8710 4.8710 4.9910 4.9910 5.1789 5.1789 5.2495 5.2495 5.5169 5.5169 5.5701 5.5701 5.5869 5.5869 5.7341 5.7341 5.7976 5.7976 5.8521 5.8521 5.9555 5.9555 6.0978 6.0978 6.1836 6.1836 6.2025 6.2025 6.2251 6.2251 6.4826 6.4826 6.5933 6.5933 6.8098 6.8098 7.7237 7.7237 7.8543 7.8543 7.8999 7.8999 8.0315 8.0315 8.0490 8.0490 8.0518 8.0518 8.5233 8.5233 8.5909 8.5909 8.6048 8.6048 8.6687 8.6687 8.6989 8.6989 8.7830 8.7830 8.8204 8.8204 8.9119 8.9119 8.9455 8.9455 9.0890 9.0890 9.3080 9.3080 9.3607 9.3607 11.7914 11.7914 11.8015 11.8015 11.9598 11.9598 12.2044 12.2044 12.2294 12.2294 12.8568 12.8568 12.8586 12.8586 13.2034 13.2034 13.2173 13.2173 13.2628 13.2628 13.4949 13.4949 14.0685 14.0685 14.0919 14.0919 14.6571 14.6571 14.7314 14.7314 15.1778 15.1778 k =-0.5000 0.1667 0.1667 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7359 -23.7358 -23.7357 -23.7356 -23.6857 -23.6856 -21.7370 -21.7368 -21.7367 -21.7365 -21.5506 -21.5504 -21.2428 -21.2426 -21.0642 -21.0640 -21.0638 -21.0636 -7.9367 -7.7008 -7.6036 -7.3313 -7.3307 -7.1805 -7.0569 -6.9515 -6.9096 -6.8938 -6.8840 -6.8215 -6.7584 -6.7481 -6.6997 -6.5578 -6.4929 -6.3511 -6.3233 -6.2222 -6.1904 -6.1525 -6.1053 -6.0692 -5.9790 -5.9747 -5.9651 -5.9630 -5.9517 -5.9477 -5.9466 -5.9436 -5.9429 -5.9400 -5.9358 -5.9337 -5.9303 -5.9295 -5.9275 -5.9245 -5.9110 -5.9082 -5.9059 -5.8984 -5.8960 -5.8897 -5.8447 -5.8439 -5.8311 -5.8249 -5.8010 -5.7803 -5.7668 -5.7609 -5.7542 -5.6841 -5.6357 -5.6000 -5.5967 -5.4656 -5.4652 -5.4080 -5.3055 -5.2900 2.1313 2.1439 2.1590 2.1633 2.1931 2.5555 2.6264 2.7460 4.2592 4.4829 4.5025 4.6680 4.8372 4.9003 5.0899 5.2665 5.2948 5.3365 5.3665 5.5433 5.7532 5.7855 5.7988 5.9213 6.0178 6.0269 6.0769 6.0872 6.1230 6.1247 6.1299 6.3945 6.4789 6.5209 6.5335 6.6012 6.6488 6.6601 6.8711 6.8910 6.9659 7.0055 7.1911 7.3346 7.3434 7.3814 7.5152 7.5508 7.6332 7.6468 7.6507 7.6863 7.8264 7.8984 7.9016 8.0321 8.1116 8.3604 8.3763 8.5452 8.5884 8.5906 8.6467 8.6555 8.7193 8.7562 8.7662 8.7681 8.7985 8.8056 8.8654 8.9047 8.9865 8.9986 9.0331 9.0564 9.0638 9.0712 9.2745 9.8578 10.9401 11.7749 11.7946 11.8287 11.8324 12.1392 12.7354 12.8619 12.8973 12.9294 12.9412 13.0831 13.1002 13.1177 13.1372 13.1731 13.1899 13.4778 13.4837 13.5065 13.5389 13.6369 13.8170 13.9539 14.1052 14.1094 14.2397 14.4511 14.5006 14.6018 14.6030 14.6422 k = 0.5000 0.1667 0.1667 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7359 -23.7358 -23.7357 -23.7356 -23.6857 -23.6856 -21.7370 -21.7368 -21.7367 -21.7365 -21.5506 -21.5504 -21.2428 -21.2426 -21.0642 -21.0640 -21.0638 -21.0636 -7.9367 -7.7008 -7.6036 -7.3313 -7.3307 -7.1805 -7.0569 -6.9515 -6.9096 -6.8938 -6.8840 -6.8215 -6.7584 -6.7481 -6.6997 -6.5578 -6.4929 -6.3511 -6.3233 -6.2222 -6.1904 -6.1525 -6.1053 -6.0692 -5.9790 -5.9747 -5.9651 -5.9630 -5.9517 -5.9477 -5.9466 -5.9436 -5.9429 -5.9400 -5.9358 -5.9337 -5.9303 -5.9295 -5.9275 -5.9245 -5.9110 -5.9082 -5.9059 -5.8984 -5.8960 -5.8897 -5.8447 -5.8439 -5.8311 -5.8249 -5.8010 -5.7803 -5.7668 -5.7609 -5.7542 -5.6841 -5.6357 -5.6000 -5.5967 -5.4656 -5.4652 -5.4080 -5.3055 -5.2900 2.1313 2.1439 2.1590 2.1633 2.1931 2.5555 2.6264 2.7460 4.2592 4.4829 4.5025 4.6680 4.8372 4.9003 5.0899 5.2665 5.2948 5.3365 5.3665 5.5433 5.7532 5.7855 5.7988 5.9213 6.0178 6.0269 6.0769 6.0872 6.1230 6.1247 6.1299 6.3945 6.4789 6.5209 6.5335 6.6012 6.6488 6.6601 6.8711 6.8910 6.9659 7.0055 7.1911 7.3346 7.3434 7.3814 7.5152 7.5508 7.6332 7.6468 7.6507 7.6863 7.8264 7.8984 7.9016 8.0321 8.1116 8.3604 8.3763 8.5452 8.5884 8.5906 8.6467 8.6555 8.7193 8.7562 8.7662 8.7681 8.7985 8.8056 8.8654 8.9047 8.9865 8.9986 9.0331 9.0564 9.0638 9.0712 9.2745 9.8578 10.9401 11.7749 11.7946 11.8287 11.8324 12.1392 12.7354 12.8619 12.8973 12.9294 12.9412 13.0831 13.1002 13.1177 13.1372 13.1731 13.1899 13.4778 13.4837 13.5065 13.5389 13.6369 13.8170 13.9539 14.1052 14.1094 14.2397 14.4511 14.5006 14.6018 14.6030 14.6422 k =-0.5000-0.5000 0.1667 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7357 -23.7357 -23.7353 -23.7353 -23.6856 -23.6856 -21.7376 -21.7376 -21.7367 -21.7367 -21.5505 -21.5505 -21.2427 -21.2427 -21.0641 -21.0641 -21.0637 -21.0637 -7.7562 -7.7562 -7.4025 -7.4025 -7.2571 -7.2571 -7.1449 -7.1449 -6.9056 -6.9056 -6.8294 -6.8294 -6.6841 -6.6841 -6.6657 -6.6657 -6.4888 -6.4888 -6.2855 -6.2855 -6.1616 -6.1616 -6.1360 -6.1360 -5.9622 -5.9622 -5.9595 -5.9595 -5.9529 -5.9529 -5.9492 -5.9492 -5.9372 -5.9372 -5.9322 -5.9322 -5.9282 -5.9282 -5.9244 -5.9244 -5.9153 -5.9153 -5.9073 -5.9073 -5.8520 -5.8520 -5.8242 -5.8242 -5.8064 -5.8064 -5.7957 -5.7957 -5.7797 -5.7797 -5.7235 -5.7235 -5.6744 -5.6744 -5.5823 -5.5823 -5.3724 -5.3724 -5.2698 -5.2698 2.1962 2.1962 2.3318 2.3318 2.3795 2.3795 2.4490 2.4490 4.4514 4.4514 4.9871 4.9871 5.2003 5.2003 5.2092 5.2092 5.2366 5.2366 5.5570 5.5570 5.5686 5.5686 5.7481 5.7481 5.8499 5.8499 5.9634 5.9634 6.0613 6.0613 6.1577 6.1577 6.2271 6.2271 6.3222 6.3222 6.7481 6.7481 6.8543 6.8543 6.9738 6.9738 7.3130 7.3130 7.4593 7.4593 7.5213 7.5213 7.5618 7.5618 7.5940 7.5940 8.0367 8.0367 8.1655 8.1655 8.3006 8.3006 8.3026 8.3026 8.5556 8.5556 8.6539 8.6539 8.7549 8.7549 8.8284 8.8284 8.8539 8.8539 8.9094 8.9094 8.9670 8.9670 9.0600 9.0600 9.1525 9.1525 9.4267 9.4267 11.6735 11.6735 11.8101 11.8101 11.8528 11.8528 12.5939 12.5939 12.6075 12.6075 12.9446 12.9446 13.0009 13.0009 13.1964 13.1964 13.4053 13.4053 13.5643 13.5643 13.7924 13.7924 13.9985 13.9985 14.1563 14.1563 14.2322 14.2322 14.6702 14.6702 14.7107 14.7107 k = 0.5000-0.5000 0.1667 band energies (ev): -47.1745 -47.1745 -45.4585 -45.4585 -44.9036 -44.9036 -23.7357 -23.7357 -23.7353 -23.7353 -23.6856 -23.6856 -21.7376 -21.7376 -21.7367 -21.7367 -21.5505 -21.5505 -21.2427 -21.2427 -21.0641 -21.0641 -21.0637 -21.0637 -7.7562 -7.7562 -7.4025 -7.4025 -7.2571 -7.2571 -7.1449 -7.1449 -6.9056 -6.9056 -6.8294 -6.8294 -6.6841 -6.6841 -6.6657 -6.6657 -6.4888 -6.4888 -6.2855 -6.2855 -6.1616 -6.1616 -6.1360 -6.1360 -5.9622 -5.9622 -5.9595 -5.9595 -5.9529 -5.9529 -5.9492 -5.9492 -5.9372 -5.9372 -5.9322 -5.9322 -5.9282 -5.9282 -5.9244 -5.9244 -5.9153 -5.9153 -5.9073 -5.9073 -5.8520 -5.8520 -5.8242 -5.8242 -5.8064 -5.8064 -5.7957 -5.7957 -5.7797 -5.7797 -5.7235 -5.7235 -5.6744 -5.6744 -5.5823 -5.5823 -5.3724 -5.3724 -5.2698 -5.2698 2.1962 2.1962 2.3318 2.3318 2.3795 2.3795 2.4490 2.4490 4.4514 4.4514 4.9871 4.9871 5.2003 5.2003 5.2092 5.2092 5.2366 5.2366 5.5570 5.5570 5.5686 5.5686 5.7481 5.7481 5.8499 5.8499 5.9634 5.9634 6.0613 6.0613 6.1577 6.1577 6.2271 6.2271 6.3222 6.3222 6.7481 6.7481 6.8543 6.8543 6.9738 6.9738 7.3130 7.3130 7.4593 7.4593 7.5213 7.5213 7.5618 7.5618 7.5940 7.5940 8.0367 8.0367 8.1655 8.1655 8.3006 8.3006 8.3026 8.3026 8.5556 8.5556 8.6539 8.6539 8.7549 8.7549 8.8284 8.8284 8.8539 8.8539 8.9094 8.9094 8.9670 8.9670 9.0600 9.0600 9.1525 9.1525 9.4267 9.4267 11.6735 11.6735 11.8101 11.8101 11.8528 11.8528 12.5939 12.5939 12.6075 12.6075 12.9446 12.9446 13.0009 13.0009 13.1964 13.1964 13.4053 13.4053 13.5643 13.5643 13.7924 13.7924 13.9985 13.9985 14.1563 14.1563 14.2322 14.2322 14.6702 14.6702 14.7107 14.7107 the Fermi energy is 10.3295 ev Writing output data file ZovZu.save %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine set_irr_sym_new (5722): wrong representation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...