Program PHONON v.4.3.2 starts on 30Oct2012 at 8:13:31 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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 24 processors R & G space division: proc/pool = 24 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 768 384 105 32166 11360 1634 Max 770 385 107 32167 11375 1635 Sum 18441 9225 2537 771991 272805 39239 negative rho (up, down): 0.106E-01 0.106E-01 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 16160.9791 (a.u.)^3 number of atoms/cell = 81 number of atomic types = 4 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 200.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW GGX GGC ( 1 4 2 2 0) EXX-fraction = 0.00 celldm(1)= 1.88973 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 alat) a(1) = ( 18.0000 0.0000 0.0000 ) a(2) = ( 0.0000 18.0000 0.0000 ) a(3) = ( 0.0000 0.0000 7.3914 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.0556 0.0000 0.0000 ) b(2) = ( 0.0000 0.0556 0.0000 ) b(3) = ( 0.0000 0.0000 0.1353 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0107 tau( 1) = ( 5.24122 0.19121 -0.01730 ) 2 C 12.0107 tau( 2) = ( 6.48006 0.90177 -0.04063 ) 3 C 12.0107 tau( 3) = ( 6.96316 1.41640 1.19214 ) 4 C 12.0107 tau( 4) = ( 7.67226 2.65050 1.17594 ) 5 C 12.0107 tau( 5) = ( 7.99382 3.26834 -0.05937 ) 6 C 12.0107 tau( 6) = ( 8.13381 4.66732 -0.07944 ) 7 C 12.0107 tau( 7) = ( 7.69326 5.51507 0.99311 ) 8 C 12.0107 tau( 8) = ( 7.15456 6.76340 0.23492 ) 9 C 12.0107 tau( 9) = ( 5.93573 7.56449 0.25221 ) 10 C 12.0107 tau(10) = ( 5.21888 7.94099 1.42868 ) 11 C 12.0107 tau(11) = ( 3.79846 7.98214 1.41408 ) 12 C 12.0107 tau(12) = ( 3.10009 7.81719 0.18322 ) 13 C 12.0107 tau(13) = ( 1.80409 7.23767 0.15931 ) 14 C 12.0107 tau(14) = ( 1.24697 6.79442 1.38663 ) 15 C 12.0107 tau(15) = ( 0.40845 5.64178 1.36108 ) 16 C 12.0107 tau(16) = ( 0.15273 4.96862 0.12125 ) 17 C 12.0107 tau(17) = ( 0.01364 3.54877 0.09535 ) 18 C 12.0107 tau(18) = ( 0.13817 2.83983 1.31885 ) 19 C 12.0107 tau(19) = ( 0.75156 1.55048 1.29059 ) 20 C 12.0107 tau(20) = ( 1.22675 1.01073 0.05070 ) 21 C 12.0107 tau(21) = ( 2.42639 0.23711 0.02281 ) 22 C 12.0107 tau(22) = ( 3.11294 0.02544 1.24640 ) 23 C 12.0107 tau(23) = ( 4.54065 0.00211 1.22029 ) 24 C 12.0107 tau(24) = ( 5.22794 0.18953 2.44796 ) 25 C 12.0107 tau(25) = ( 6.44693 0.92081 2.42466 ) 26 C 12.0107 tau(26) = ( 6.95827 1.44829 3.63940 ) 27 C 12.0107 tau(27) = ( 7.67697 2.68595 3.60920 ) 28 C 12.0107 tau(28) = ( 7.81607 3.41515 2.36527 ) 29 C 12.0107 tau(29) = ( 7.86567 4.87243 2.31784 ) 30 C 12.0107 tau(30) = ( 8.04205 5.48743 3.62009 ) 31 C 12.0107 tau(31) = ( 7.68354 6.85901 3.80904 ) 32 C 12.0107 tau(32) = ( 7.23217 7.57599 2.71534 ) 33 C 12.0107 tau(33) = ( 5.91702 7.99159 2.67019 ) 34 C 12.0107 tau(34) = ( 5.20583 8.10928 3.91551 ) 35 C 12.0107 tau(35) = ( 3.78757 8.04727 3.89056 ) 36 C 12.0107 tau(36) = ( 3.09037 7.87817 2.64654 ) 37 C 12.0107 tau(37) = ( 1.80692 7.25820 2.62402 ) 38 C 12.0107 tau(38) = ( 1.25591 6.79871 3.85125 ) 39 C 12.0107 tau(39) = ( 0.41773 5.64191 3.82507 ) 40 C 12.0107 tau(40) = ( 0.15645 4.96930 2.58579 ) 41 C 12.0107 tau(41) = ( 0.01760 3.54988 2.55890 ) 42 C 12.0107 tau(42) = ( 0.13951 2.83933 3.78266 ) 43 C 12.0107 tau(43) = ( 0.74977 1.54882 3.75531 ) 44 C 12.0107 tau(44) = ( 1.22653 1.00887 2.51444 ) 45 C 12.0107 tau(45) = ( 2.42418 0.23447 2.48684 ) 46 C 12.0107 tau(46) = ( 3.11124 0.02642 3.71345 ) 47 C 12.0107 tau(47) = ( 4.53776 0.00693 3.68896 ) 48 C 12.0107 tau(48) = ( 5.23845 0.19852 4.90837 ) 49 C 12.0107 tau(49) = ( 6.47430 0.92158 4.88177 ) 50 C 12.0107 tau(50) = ( 7.00124 1.40810 6.10805 ) 51 C 12.0107 tau(51) = ( 7.78611 2.60032 6.08313 ) 52 C 12.0107 tau(52) = ( 7.99316 3.29865 4.84246 ) 53 C 12.0107 tau(53) = ( 8.22279 4.70982 4.81833 ) 54 C 12.0107 tau(54) = ( 8.22645 5.35851 6.07405 ) 55 C 12.0107 tau(55) = ( 7.67213 6.63849 6.26693 ) 56 C 12.0107 tau(56) = ( 7.20957 7.30256 5.10628 ) 57 C 12.0107 tau(57) = ( 5.92596 7.91685 5.13941 ) 58 C 12.0107 tau(58) = ( 5.25302 7.90773 6.39510 ) 59 C 12.0107 tau(59) = ( 3.82160 7.96843 6.36288 ) 60 C 12.0107 tau(60) = ( 3.10307 7.86583 5.12079 ) 61 C 12.0107 tau(61) = ( 1.81134 7.25209 5.09205 ) 62 C 12.0107 tau(62) = ( 1.24801 6.78990 6.31080 ) 63 C 12.0107 tau(63) = ( 0.40898 5.63865 6.28633 ) 64 C 12.0107 tau(64) = ( 0.15600 4.96855 5.04681 ) 65 C 12.0107 tau(65) = ( 0.01438 3.54805 5.02092 ) 66 C 12.0107 tau(66) = ( 0.13604 2.83978 6.24573 ) 67 C 12.0107 tau(67) = ( 0.74995 1.55181 6.21827 ) 68 C 12.0107 tau(68) = ( 1.22312 1.00869 4.97901 ) 69 C 12.0107 tau(69) = ( 2.42454 0.23613 4.95189 ) 70 C 12.0107 tau(70) = ( 3.11773 0.03237 6.17400 ) 71 C 12.0107 tau(71) = ( 4.54513 0.01151 6.14761 ) 72 O 15.9990 tau(72) = ( 10.59157 11.90049 2.54649 ) 73 N 14.0070 tau(73) = ( 10.15662 13.35493 2.50641 ) 74 O 15.9990 tau(74) = ( 10.99922 14.22279 2.49198 ) 75 N 14.0070 tau(75) = ( 12.14166 11.51254 2.52960 ) 76 O 15.9990 tau(76) = ( 12.95416 12.39413 2.49677 ) 77 H 1.0000 tau(77) = ( 14.14470 16.28965 2.54970 ) 78 H 1.0000 tau(78) = ( 13.37262 14.95332 2.55901 ) 79 O 15.9990 tau(79) = ( 14.27274 15.32618 2.59968 ) 80 O 15.9990 tau(80) = ( 8.94904 13.39162 2.49607 ) 81 O 15.9990 tau(81) = ( 12.19234 10.31302 2.55289 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 2 Sym.Ops. (with q -> -q+G ) G cutoff = 18.0912 ( 32167 G-vectors) FFT grid: (160,160, 64) G cutoff = 9.0456 ( 11362 G-vectors) smooth grid: (120,120, 45) number of k points= 8 gaussian smearing, width (Ry)= 0.0030 cart. coord. in units 2pi/alat k( 1) = ( -0.0277778 -0.0277778 0.0084558), wk = 0.2500000 k( 2) = ( -0.0277778 -0.0277778 0.0253674), wk = 0.2500000 k( 3) = ( -0.0277778 -0.0277778 0.0422790), wk = 0.2500000 k( 4) = ( -0.0277778 -0.0277778 0.0591905), wk = 0.2500000 k( 5) = ( -0.0277778 -0.0277778 0.0084558), wk = 0.2500000 k( 6) = ( -0.0277778 -0.0277778 0.0253674), wk = 0.2500000 k( 7) = ( -0.0277778 -0.0277778 0.0422790), wk = 0.2500000 k( 8) = ( -0.0277778 -0.0277778 0.0591905), wk = 0.2500000 PseudoPot. # 1 for H read from file: ./MODEL1_REAC_NEW_SCF_CUTOFF_ENERGY25_GRID1X1X8.save/H.pw91-van_ak.UPF MD5 check sum: e49b2f2e5c9b46c4fe38a4d508403d28 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 PseudoPot. # 2 for N read from file: ./MODEL1_REAC_NEW_SCF_CUTOFF_ENERGY25_GRID1X1X8.save/N.pw91-van_ak.UPF MD5 check sum: 1a3cb5230c4d237fce851d19a0510cdf Pseudo is Ultrasoft, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 729 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 3 for O read from file: ./MODEL1_REAC_NEW_SCF_CUTOFF_ENERGY25_GRID1X1X8.save/O.pw91-van_ak.UPF MD5 check sum: 6a9243a2f563ac8dd6bb1cfde367ed89 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 4 for C read from file: ./MODEL1_REAC_NEW_SCF_CUTOFF_ENERGY25_GRID1X1X8.save/C.pw91-van_ak.UPF MD5 check sum: afc9b059d8527f954e5b1be1d35651d2 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 Atomic displacements: There are 243 irreducible representations Representation 1 1 modes - Not done in this run Representation 2 1 modes - Not done in this run Representation 3 1 modes - Not done in this run Representation 4 1 modes - Not done in this run Representation 5 1 modes - Not done in this run Representation 6 1 modes - Not done in this run Representation 7 1 modes - Not done in this run Representation 8 1 modes - Not done in this run Representation 9 1 modes - Not done in this run Representation 10 1 modes - Not done in this run Representation 11 1 modes - Not done in this run Representation 12 1 modes - Not done in this run Representation 13 1 modes - Not done in this run Representation 14 1 modes - Not done in this run Representation 15 1 modes - Not done in this run Representation 16 1 modes - Not done in this run Representation 17 1 modes - Not done in this run Representation 18 1 modes - Not done in this run Representation 19 1 modes - Not done in this run Representation 20 1 modes - Not done in this run Representation 21 1 modes - Not done in this run Representation 22 1 modes - Not done in this run Representation 23 1 modes - Not done in this run Representation 24 1 modes - Not done in this run Representation 25 1 modes - Not done in this run Representation 26 1 modes - Not done in this run Representation 27 1 modes - Not done in this run Representation 28 1 modes - Not done in this run Representation 29 1 modes - Not done in this run Representation 30 1 modes - Not done in this run Representation 31 1 modes - Not done in this run Representation 32 1 modes - Not done in this run Representation 33 1 modes - Not done in this run Representation 34 1 modes - Not done in this run Representation 35 1 modes - Not done in this run Representation 36 1 modes - Not done in this run Representation 37 1 modes - Not done in this run Representation 38 1 modes - Not done in this run Representation 39 1 modes - Not done in this run Representation 40 1 modes - Not done in this run Representation 41 1 modes - Not done in this run Representation 42 1 modes - Not done in this run Representation 43 1 modes - Not done in this run Representation 44 1 modes - Not done in this run Representation 45 1 modes - Not done in this run Representation 46 1 modes - Not done in this run Representation 47 1 modes - Not done in this run Representation 48 1 modes - Not done in this run Representation 49 1 modes - Not done in this run Representation 50 1 modes - Not done in this run Representation 51 1 modes - Not done in this run Representation 52 1 modes - Not done in this run Representation 53 1 modes - Not done in this run Representation 54 1 modes - Not done in this run Representation 55 1 modes - Not done in this run Representation 56 1 modes - Not done in this run Representation 57 1 modes - Not done in this run Representation 58 1 modes - Not done in this run Representation 59 1 modes - Not done in this run Representation 60 1 modes - Not done in this run Representation 61 1 modes - Not done in this run Representation 62 1 modes - Not done in this run Representation 63 1 modes - Not done in this run Representation 64 1 modes - Not done in this run Representation 65 1 modes - Not done in this run Representation 66 1 modes - Not done in this run Representation 67 1 modes - Not done in this run Representation 68 1 modes - Not done in this run Representation 69 1 modes - Not done in this run Representation 70 1 modes - Not done in this run Representation 71 1 modes - Not done in this run Representation 72 1 modes - Not done in this run Representation 73 1 modes - Not done in this run Representation 74 1 modes - Not done in this run Representation 75 1 modes - Not done in this run Representation 76 1 modes - Not done in this run Representation 77 1 modes - Not done in this run Representation 78 1 modes - Not done in this run Representation 79 1 modes - Not done in this run Representation 80 1 modes - Not done in this run Representation 81 1 modes - Not done in this run Representation 82 1 modes - Not done in this run Representation 83 1 modes - Not done in this run Representation 84 1 modes - Not done in this run Representation 85 1 modes - Not done in this run Representation 86 1 modes - Not done in this run Representation 87 1 modes - Not done in this run Representation 88 1 modes - Not done in this run Representation 89 1 modes - Not done in this run Representation 90 1 modes - Not done in this run Representation 91 1 modes - To be done Representation 92 1 modes - To be done Representation 93 1 modes - To be done Representation 94 1 modes - To be done Representation 95 1 modes - To be done Representation 96 1 modes - To be done Representation 97 1 modes - To be done Representation 98 1 modes - To be done Representation 99 1 modes - To be done Representation 100 1 modes - Not done in this run Representation 101 1 modes - Not done in this run Representation 102 1 modes - Not done in this run Representation 103 1 modes - Not done in this run Representation 104 1 modes - Not done in this run Representation 105 1 modes - Not done in this run Representation 106 1 modes - Not done in this run Representation 107 1 modes - Not done in this run Representation 108 1 modes - Not done in this run Representation 109 1 modes - Not done in this run Representation 110 1 modes - Not done in this run Representation 111 1 modes - Not done in this run Representation 112 1 modes - Not done in this run Representation 113 1 modes - Not done in this run Representation 114 1 modes - Not done in this run Representation 115 1 modes - Not done in this run Representation 116 1 modes - Not done in this run Representation 117 1 modes - Not done in this run 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Representation 219 1 modes - To be done Representation 220 1 modes - To be done Representation 221 1 modes - To be done Representation 222 1 modes - To be done Representation 223 1 modes - To be done Representation 224 1 modes - To be done Representation 225 1 modes - To be done Representation 226 1 modes - To be done Representation 227 1 modes - To be done Representation 228 1 modes - To be done Representation 229 1 modes - To be done Representation 230 1 modes - To be done Representation 231 1 modes - To be done Representation 232 1 modes - To be done Representation 233 1 modes - To be done Representation 234 1 modes - To be done Representation 235 1 modes - To be done Representation 236 1 modes - To be done Representation 237 1 modes - To be done Representation 238 1 modes - To be done Representation 239 1 modes - To be done Representation 240 1 modes - To be done Representation 241 1 modes - To be done Representation 242 1 modes - To be done Representation 243 1 modes - To be done Compute atoms: 31, 32, 33, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, Alpha used in Ewald sum = 1.6000 PHONON : 5h36m CPU 5h36m WALL Representation # 91 mode # 91 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.8571E-01 0.0000E+00 iter # 1 total cpu time : 20523.6 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.897E-08 Pert. # 1: Fermi energy shift (Ry) = -0.2277E+00 0.0000E+00 iter # 2 total cpu time : 22359.0 secs av.it.: 13.6 thresh= 0.947E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.800E-07 Pert. # 1: Fermi energy shift (Ry) = 0.3202E-01 0.0000E+00 iter # 3 total cpu time : 24051.3 secs av.it.: 11.4 thresh= 0.283E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.474E-08 Pert. # 1: Fermi energy shift (Ry) = -0.3344E-01 0.0000E+00 iter # 4 total cpu time : 25671.9 secs av.it.: 12.4 thresh= 0.689E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2020E-01 0.0000E+00 iter # 5 total cpu time : 27439.8 secs av.it.: 12.4 thresh= 0.385E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1169E-01 0.0000E+00 iter # 6 total cpu time : 29116.7 secs av.it.: 12.5 thresh= 0.174E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.797E-10 Pert. # 1: Fermi energy shift (Ry) = -0.1516E-03 0.0000E+00 iter # 7 total cpu time : 30967.2 secs av.it.: 13.2 thresh= 0.892E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-10 Pert. # 1: Fermi energy shift (Ry) = 0.1832E-02 0.0000E+00 iter # 8 total cpu time : 31510.4 secs av.it.: 12.8 thresh= 0.398E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.415E-11 Pert. # 1: Fermi energy shift (Ry) = 0.4456E-02 0.0000E+00 iter # 9 total cpu time : 32064.2 secs av.it.: 13.4 thresh= 0.204E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.150E-11 Pert. # 1: Fermi energy shift (Ry) = 0.3415E-02 0.0000E+00 iter # 10 total cpu time : 32605.9 secs av.it.: 12.6 thresh= 0.122E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.336E-12 End of self-consistent calculation Convergence has been achieved Representation # 92 mode # 92 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1580E-01 0.0000E+00 iter # 1 total cpu time : 33553.1 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1991E+00 0.0000E+00 iter # 2 total cpu time : 34145.7 secs av.it.: 14.2 thresh= 0.126E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.171E-06 Pert. # 1: Fermi energy shift (Ry) = -0.1159E+00 0.0000E+00 iter # 3 total cpu time : 34656.6 secs av.it.: 11.6 thresh= 0.413E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-07 Pert. # 1: Fermi energy shift (Ry) = 0.2686E-02 0.0000E+00 iter # 4 total cpu time : 35178.7 secs av.it.: 12.2 thresh= 0.102E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3205E-02 0.0000E+00 iter # 5 total cpu time : 35731.4 secs av.it.: 13.1 thresh= 0.260E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.263E-09 Pert. # 1: Fermi energy shift (Ry) = 0.3987E-02 0.0000E+00 iter # 6 total cpu time : 37545.1 secs av.it.: 13.1 thresh= 0.162E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.766E-10 Pert. # 1: Fermi energy shift (Ry) = -0.5484E-02 0.0000E+00 iter # 7 total cpu time : 38108.3 secs av.it.: 13.4 thresh= 0.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.157E-10 Pert. # 1: Fermi energy shift (Ry) = -0.5178E-02 0.0000E+00 iter # 8 total cpu time : 38663.0 secs av.it.: 13.4 thresh= 0.397E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.731E-11 Pert. # 1: Fermi energy shift (Ry) = -0.2871E-02 0.0000E+00 iter # 9 total cpu time : 39194.6 secs av.it.: 12.4 thresh= 0.270E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.765E-12 End of self-consistent calculation Convergence has been achieved Representation # 93 mode # 93 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.1024E+00 0.0000E+00 iter # 1 total cpu time : 39553.5 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.908E-08 Pert. # 1: Fermi energy shift (Ry) = -0.4409E+00 0.0000E+00 iter # 2 total cpu time : 40160.9 secs av.it.: 14.4 thresh= 0.953E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-06 Pert. # 1: Fermi energy shift (Ry) = -0.2142E-01 0.0000E+00 iter # 3 total cpu time : 40670.3 secs av.it.: 11.5 thresh= 0.382E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.543E-08 Pert. # 1: Fermi energy shift (Ry) = 0.6587E-03 0.0000E+00 iter # 4 total cpu time : 41228.1 secs av.it.: 13.1 thresh= 0.737E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.226E-09 Pert. # 1: Fermi energy shift (Ry) = 0.3841E-02 0.0000E+00 iter # 5 total cpu time : 41817.2 secs av.it.: 13.9 thresh= 0.150E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3566E-02 0.0000E+00 iter # 6 total cpu time : 42378.1 secs av.it.: 13.4 thresh= 0.142E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.316E-10 Pert. # 1: Fermi energy shift (Ry) = -0.4828E-02 0.0000E+00 iter # 7 total cpu time : 42952.9 secs av.it.: 13.5 thresh= 0.562E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-10 Pert. # 1: Fermi energy shift (Ry) = -0.4467E-02 0.0000E+00 iter # 8 total cpu time : 43507.4 secs av.it.: 13.2 thresh= 0.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.229E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3535E-02 0.0000E+00 iter # 9 total cpu time : 44083.9 secs av.it.: 13.6 thresh= 0.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.714E-12 End of self-consistent calculation Convergence has been achieved Representation # 94 mode # 94 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.3831E-01 0.0000E+00 iter # 1 total cpu time : 44443.2 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1154E-01 0.0000E+00 iter # 2 total cpu time : 45036.4 secs av.it.: 14.1 thresh= 0.103E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.564E-07 Pert. # 1: Fermi energy shift (Ry) = -0.3611E-01 0.0000E+00 iter # 3 total cpu time : 45563.4 secs av.it.: 12.4 thresh= 0.238E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2343E-01 0.0000E+00 iter # 4 total cpu time : 46118.6 secs av.it.: 13.2 thresh= 0.455E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.732E-09 Pert. # 1: Fermi energy shift (Ry) = -0.1027E-01 0.0000E+00 iter # 5 total cpu time : 47870.4 secs av.it.: 12.4 thresh= 0.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1447E-01 0.0000E+00 iter # 6 total cpu time : 48411.7 secs av.it.: 12.4 thresh= 0.194E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-09 Pert. # 1: Fermi energy shift (Ry) = -0.5812E-03 0.0000E+00 iter # 7 total cpu time : 48960.4 secs av.it.: 12.6 thresh= 0.123E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-10 Pert. # 1: Fermi energy shift (Ry) = 0.1943E-02 0.0000E+00 iter # 8 total cpu time : 49513.7 secs av.it.: 13.1 thresh= 0.422E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.417E-11 Pert. # 1: Fermi energy shift (Ry) = 0.2695E-02 0.0000E+00 iter # 9 total cpu time : 50072.3 secs av.it.: 13.4 thresh= 0.204E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-11 Pert. # 1: Fermi energy shift (Ry) = 0.2088E-02 0.0000E+00 iter # 10 total cpu time : 50622.9 secs av.it.: 12.6 thresh= 0.118E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.458E-12 End of self-consistent calculation Convergence has been achieved Representation # 95 mode # 95 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.1029E+00 0.0000E+00 iter # 1 total cpu time : 50979.8 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.913E-08 Pert. # 1: Fermi energy shift (Ry) = -0.2165E+00 0.0000E+00 iter # 2 total cpu time : 51577.9 secs av.it.: 14.1 thresh= 0.955E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-07 Pert. # 1: Fermi energy shift (Ry) = 0.3401E-01 0.0000E+00 iter # 3 total cpu time : 52099.2 secs av.it.: 11.9 thresh= 0.233E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.395E-08 Pert. # 1: Fermi energy shift (Ry) = -0.2679E-01 0.0000E+00 iter # 4 total cpu time : 52643.2 secs av.it.: 12.4 thresh= 0.628E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2143E-01 0.0000E+00 iter # 5 total cpu time : 53184.2 secs av.it.: 12.4 thresh= 0.390E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.523E-09 Pert. # 1: Fermi energy shift (Ry) = 0.8288E-02 0.0000E+00 iter # 6 total cpu time : 53724.8 secs av.it.: 12.4 thresh= 0.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.756E-10 Pert. # 1: Fermi energy shift (Ry) = 0.1494E-02 0.0000E+00 iter # 7 total cpu time : 54289.1 secs av.it.: 13.4 thresh= 0.869E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-10 Pert. # 1: Fermi energy shift (Ry) = 0.2709E-02 0.0000E+00 iter # 8 total cpu time : 54847.9 secs av.it.: 13.2 thresh= 0.374E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.402E-11 Pert. # 1: Fermi energy shift (Ry) = 0.2088E-02 0.0000E+00 iter # 9 total cpu time : 55421.6 secs av.it.: 13.4 thresh= 0.200E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.344E-11 Pert. # 1: Fermi energy shift (Ry) = 0.3657E-02 0.0000E+00 iter # 10 total cpu time : 55960.5 secs av.it.: 12.4 thresh= 0.186E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.368E-12 End of self-consistent calculation Convergence has been achieved Representation # 96 mode # 96 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.3357E-01 0.0000E+00 iter # 1 total cpu time : 56313.9 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.473E-08 Pert. # 1: Fermi energy shift (Ry) = -0.1542E+00 0.0000E+00 iter # 2 total cpu time : 56919.1 secs av.it.: 14.4 thresh= 0.688E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.234E-07 Pert. # 1: Fermi energy shift (Ry) = 0.6820E-01 0.0000E+00 iter # 3 total cpu time : 57460.4 secs av.it.: 12.4 thresh= 0.153E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.643E-08 Pert. # 1: Fermi energy shift (Ry) = 0.8107E-03 0.0000E+00 iter # 4 total cpu time : 57981.8 secs av.it.: 11.9 thresh= 0.802E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.258E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1389E-02 0.0000E+00 iter # 5 total cpu time : 58554.8 secs av.it.: 13.4 thresh= 0.161E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.864E-10 Pert. # 1: Fermi energy shift (Ry) = -0.6440E-02 0.0000E+00 iter # 6 total cpu time : 59136.8 secs av.it.: 13.5 thresh= 0.930E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.405E-10 Pert. # 1: Fermi energy shift (Ry) = -0.4400E-04 0.0000E+00 iter # 7 total cpu time : 59706.5 secs av.it.: 13.4 thresh= 0.637E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.707E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3793E-04 0.0000E+00 iter # 8 total cpu time : 60281.7 secs av.it.: 13.5 thresh= 0.266E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1891E-02 0.0000E+00 iter # 9 total cpu time : 60838.3 secs av.it.: 13.1 thresh= 0.144E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.621E-12 End of self-consistent calculation Convergence has been achieved Representation # 97 mode # 97 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1499E+00 0.0000E+00 iter # 1 total cpu time : 61205.8 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-07 Pert. # 1: Fermi energy shift (Ry) = 0.6526E+00 0.0000E+00 iter # 2 total cpu time : 61805.9 secs av.it.: 14.1 thresh= 0.158E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.432E-06 Pert. # 1: Fermi energy shift (Ry) = -0.1689E-01 0.0000E+00 iter # 3 total cpu time : 62313.6 secs av.it.: 11.4 thresh= 0.657E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1630E-02 0.0000E+00 iter # 4 total cpu time : 62858.1 secs av.it.: 12.4 thresh= 0.101E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-09 Pert. # 1: Fermi energy shift (Ry) = -0.8628E-02 0.0000E+00 iter # 5 total cpu time : 63440.3 secs av.it.: 13.6 thresh= 0.183E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.272E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3565E-02 0.0000E+00 iter # 6 total cpu time : 64001.8 secs av.it.: 13.4 thresh= 0.165E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.457E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2816E-02 0.0000E+00 iter # 7 total cpu time : 64567.9 secs av.it.: 13.4 thresh= 0.676E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-10 Pert. # 1: Fermi energy shift (Ry) = -0.3335E-02 0.0000E+00 iter # 8 total cpu time : 65123.9 secs av.it.: 13.1 thresh= 0.417E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.196E-11 Pert. # 1: Fermi energy shift (Ry) = -0.2848E-02 0.0000E+00 iter # 9 total cpu time : 67133.8 secs av.it.: 13.6 thresh= 0.140E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.803E-12 End of self-consistent calculation Convergence has been achieved Representation # 98 mode # 98 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.1052E+00 0.0000E+00 iter # 1 total cpu time : 67483.7 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.765E-08 Pert. # 1: Fermi energy shift (Ry) = -0.3254E+00 0.0000E+00 iter # 2 total cpu time : 68071.9 secs av.it.: 13.9 thresh= 0.874E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.634E-07 Pert. # 1: Fermi energy shift (Ry) = 0.9533E-02 0.0000E+00 iter # 3 total cpu time : 68575.8 secs av.it.: 11.4 thresh= 0.252E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.521E-08 Pert. # 1: Fermi energy shift (Ry) = -0.4966E-02 0.0000E+00 iter # 4 total cpu time : 69098.1 secs av.it.: 12.4 thresh= 0.722E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.817E-09 Pert. # 1: Fermi energy shift (Ry) = 0.9693E-02 0.0000E+00 iter # 5 total cpu time : 69639.3 secs av.it.: 12.6 thresh= 0.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.432E-09 Pert. # 1: Fermi energy shift (Ry) = -0.6037E-02 0.0000E+00 iter # 6 total cpu time : 70168.0 secs av.it.: 12.4 thresh= 0.208E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.349E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2731E-02 0.0000E+00 iter # 7 total cpu time : 70736.7 secs av.it.: 13.4 thresh= 0.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2934E-02 0.0000E+00 iter # 8 total cpu time : 71281.5 secs av.it.: 13.0 thresh= 0.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.306E-11 Pert. # 1: Fermi energy shift (Ry) = -0.4580E-02 0.0000E+00 iter # 9 total cpu time : 71839.9 secs av.it.: 13.4 thresh= 0.175E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.260E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3060E-02 0.0000E+00 iter # 10 total cpu time : 72369.3 secs av.it.: 12.4 thresh= 0.161E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.344E-12 End of self-consistent calculation Convergence has been achieved Representation # 99 mode # 99 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.1545E-01 0.0000E+00 iter # 1 total cpu time : 72721.5 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.563E-08 Pert. # 1: Fermi energy shift (Ry) = -0.5728E-01 0.0000E+00 iter # 2 total cpu time : 73310.3 secs av.it.: 14.2 thresh= 0.750E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.167E-07 Pert. # 1: Fermi energy shift (Ry) = 0.2262E-01 0.0000E+00 iter # 3 total cpu time : 73850.2 secs av.it.: 12.5 thresh= 0.129E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.808E-09 Pert. # 1: Fermi energy shift (Ry) = -0.2015E-01 0.0000E+00 iter # 4 total cpu time : 74396.4 secs av.it.: 12.8 thresh= 0.284E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.548E-09 Pert. # 1: Fermi energy shift (Ry) = 0.6308E-02 0.0000E+00 iter # 5 total cpu time : 74918.6 secs av.it.: 12.4 thresh= 0.234E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-09 Pert. # 1: Fermi energy shift (Ry) = -0.7312E-02 0.0000E+00 iter # 6 total cpu time : 75470.3 secs av.it.: 12.9 thresh= 0.132E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.394E-10 Pert. # 1: Fermi energy shift (Ry) = 0.7877E-03 0.0000E+00 iter # 7 total cpu time : 76031.1 secs av.it.: 13.4 thresh= 0.628E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-10 Pert. # 1: Fermi energy shift (Ry) = -0.1270E-02 0.0000E+00 iter # 8 total cpu time : 76571.6 secs av.it.: 12.6 thresh= 0.371E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.238E-11 Pert. # 1: Fermi energy shift (Ry) = -0.2374E-02 0.0000E+00 iter # 9 total cpu time : 77116.3 secs av.it.: 12.9 thresh= 0.154E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.323E-12 End of self-consistent calculation Convergence has been achieved Representation #214 mode # 214 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.4403E-01 0.0000E+00 iter # 1 total cpu time : 77390.0 secs av.it.: 1.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.246E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1112E+00 0.0000E+00 iter # 2 total cpu time : 77902.6 secs av.it.: 11.6 thresh= 0.157E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.680E-07 Pert. # 1: Fermi energy shift (Ry) = 0.8776E-01 0.0000E+00 iter # 3 total cpu time : 78410.5 secs av.it.: 11.4 thresh= 0.261E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-07 Pert. # 1: Fermi energy shift (Ry) = -0.5035E-01 0.0000E+00 iter # 4 total cpu time : 78917.4 secs av.it.: 11.6 thresh= 0.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.396E-08 Pert. # 1: Fermi energy shift (Ry) = 0.3269E-01 0.0000E+00 iter # 5 total cpu time : 79441.4 secs av.it.: 12.4 thresh= 0.629E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.259E-08 Pert. # 1: Fermi energy shift (Ry) = -0.9460E-02 0.0000E+00 iter # 6 total cpu time : 79952.1 secs av.it.: 11.8 thresh= 0.509E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2886E-02 0.0000E+00 iter # 7 total cpu time : 80495.4 secs av.it.: 12.9 thresh= 0.105E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.141E-09 Pert. # 1: Fermi energy shift (Ry) = -0.1251E-02 0.0000E+00 iter # 8 total cpu time : 81013.5 secs av.it.: 12.0 thresh= 0.119E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.813E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1883E-02 0.0000E+00 iter # 9 total cpu time : 81535.5 secs av.it.: 12.2 thresh= 0.285E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1163E-02 0.0000E+00 iter # 10 total cpu time : 82081.0 secs av.it.: 12.6 thresh= 0.106E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.941E-12 End of self-consistent calculation Convergence has been achieved Representation #215 mode # 215 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.5019E-01 0.0000E+00 iter # 1 total cpu time : 82361.5 secs av.it.: 2.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.273E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1774E+00 0.0000E+00 iter # 2 total cpu time : 82882.4 secs av.it.: 12.2 thresh= 0.165E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.968E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1429E+00 0.0000E+00 iter # 3 total cpu time : 83384.2 secs av.it.: 11.5 thresh= 0.311E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.284E-07 Pert. # 1: Fermi energy shift (Ry) = -0.4684E-01 0.0000E+00 iter # 4 total cpu time : 83893.1 secs av.it.: 11.6 thresh= 0.168E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.362E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2281E-01 0.0000E+00 iter # 5 total cpu time : 84420.7 secs av.it.: 12.4 thresh= 0.602E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.239E-08 Pert. # 1: Fermi energy shift (Ry) = -0.3805E-02 0.0000E+00 iter # 6 total cpu time : 84934.6 secs av.it.: 11.8 thresh= 0.489E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.819E-10 Pert. # 1: Fermi energy shift (Ry) = 0.1834E-02 0.0000E+00 iter # 7 total cpu time : 85480.9 secs av.it.: 12.9 thresh= 0.905E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1277E-02 0.0000E+00 iter # 8 total cpu time : 86002.4 secs av.it.: 12.2 thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.844E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1180E-03 0.0000E+00 iter # 9 total cpu time : 86516.1 secs av.it.: 12.0 thresh= 0.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1299E-02 0.0000E+00 iter # 10 total cpu time : 87051.6 secs av.it.: 12.4 thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-11 Pert. # 1: Fermi energy shift (Ry) = 0.6336E-04 0.0000E+00 iter # 11 total cpu time : 87567.3 secs av.it.: 11.9 thresh= 0.105E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.326E-12 End of self-consistent calculation Convergence has been achieved Representation #216 mode # 216 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1073E-04 0.0000E+00 iter # 1 total cpu time : 87868.5 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.630E-08 Pert. # 1: Fermi energy shift (Ry) = 0.6521E-03 0.0000E+00 iter # 2 total cpu time : 88244.5 secs av.it.: 8.0 thresh= 0.794E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.664E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3259E-02 0.0000E+00 iter # 3 total cpu time : 88694.4 secs av.it.: 10.1 thresh= 0.258E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.167E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1472E-01 0.0000E+00 iter # 4 total cpu time : 89219.4 secs av.it.: 12.4 thresh= 0.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.970E-09 Pert. # 1: Fermi energy shift (Ry) = -0.7464E-02 0.0000E+00 iter # 5 total cpu time : 89702.9 secs av.it.: 11.2 thresh= 0.311E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.620E-10 Pert. # 1: Fermi energy shift (Ry) = 0.3396E-02 0.0000E+00 iter # 6 total cpu time : 90219.4 secs av.it.: 12.2 thresh= 0.787E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.144E-10 Pert. # 1: Fermi energy shift (Ry) = -0.6054E-03 0.0000E+00 iter # 7 total cpu time : 90744.3 secs av.it.: 12.2 thresh= 0.379E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.193E-11 Pert. # 1: Fermi energy shift (Ry) = 0.8994E-04 0.0000E+00 iter # 8 total cpu time : 91275.1 secs av.it.: 12.4 thresh= 0.139E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.180E-12 End of self-consistent calculation Convergence has been achieved Representation #217 mode # 217 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.2625E-01 0.0000E+00 iter # 1 total cpu time : 91543.1 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-07 Pert. # 1: Fermi energy shift (Ry) = -0.5794E-01 0.0000E+00 iter # 2 total cpu time : 92031.0 secs av.it.: 11.2 thresh= 0.149E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-06 Pert. # 1: Fermi energy shift (Ry) = 0.4040E-01 0.0000E+00 iter # 3 total cpu time : 92495.1 secs av.it.: 10.4 thresh= 0.337E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.418E-08 Pert. # 1: Fermi energy shift (Ry) = -0.8344E-01 0.0000E+00 iter # 4 total cpu time : 93038.2 secs av.it.: 12.6 thresh= 0.647E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-07 Pert. # 1: Fermi energy shift (Ry) = 0.3049E-01 0.0000E+00 iter # 5 total cpu time : 93539.5 secs av.it.: 11.5 thresh= 0.118E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.769E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2300E-02 0.0000E+00 iter # 6 total cpu time : 95281.3 secs av.it.: 12.4 thresh= 0.277E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.695E-10 Pert. # 1: Fermi energy shift (Ry) = 0.6266E-02 0.0000E+00 iter # 7 total cpu time : 95816.0 secs av.it.: 12.4 thresh= 0.834E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-10 Pert. # 1: Fermi energy shift (Ry) = 0.6239E-02 0.0000E+00 iter # 8 total cpu time : 96360.1 secs av.it.: 12.5 thresh= 0.458E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.846E-11 Pert. # 1: Fermi energy shift (Ry) = 0.6301E-02 0.0000E+00 iter # 9 total cpu time : 96864.6 secs av.it.: 11.6 thresh= 0.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-12 End of self-consistent calculation Convergence has been achieved Representation #218 mode # 218 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.2352E-01 0.0000E+00 iter # 1 total cpu time : 97138.1 secs av.it.: 1.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.206E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1293E+00 0.0000E+00 iter # 2 total cpu time : 97648.9 secs av.it.: 11.9 thresh= 0.144E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.932E-07 Pert. # 1: Fermi energy shift (Ry) = 0.9419E-01 0.0000E+00 iter # 3 total cpu time : 98140.2 secs av.it.: 11.4 thresh= 0.305E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1075E+00 0.0000E+00 iter # 4 total cpu time : 98670.9 secs av.it.: 12.4 thresh= 0.114E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-07 Pert. # 1: Fermi energy shift (Ry) = 0.6665E-02 0.0000E+00 iter # 5 total cpu time : 99179.5 secs av.it.: 11.9 thresh= 0.118E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.486E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3174E-02 0.0000E+00 iter # 6 total cpu time : 99703.7 secs av.it.: 12.4 thresh= 0.221E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2465E-02 0.0000E+00 iter # 7 total cpu time :100233.9 secs av.it.: 12.4 thresh= 0.122E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.426E-10 Pert. # 1: Fermi energy shift (Ry) = 0.7663E-03 0.0000E+00 iter # 8 total cpu time :100749.4 secs av.it.: 12.1 thresh= 0.653E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.559E-11 Pert. # 1: Fermi energy shift (Ry) = 0.3516E-03 0.0000E+00 iter # 9 total cpu time :101260.3 secs av.it.: 11.9 thresh= 0.237E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-11 Pert. # 1: Fermi energy shift (Ry) = -0.4965E-03 0.0000E+00 iter # 10 total cpu time :101787.2 secs av.it.: 12.4 thresh= 0.105E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.932E-12 End of self-consistent calculation Convergence has been achieved Representation #219 mode # 219 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.4505E-05 0.0000E+00 iter # 1 total cpu time :102075.8 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-07 Pert. # 1: Fermi energy shift (Ry) = 0.2814E-03 0.0000E+00 iter # 2 total cpu time :102437.5 secs av.it.: 7.2 thresh= 0.109E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-08 Pert. # 1: Fermi energy shift (Ry) = -0.2793E-02 0.0000E+00 iter # 3 total cpu time :102885.6 secs av.it.: 10.0 thresh= 0.360E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.288E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1464E-01 0.0000E+00 iter # 4 total cpu time :103411.3 secs av.it.: 12.2 thresh= 0.170E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.141E-08 Pert. # 1: Fermi energy shift (Ry) = -0.7563E-02 0.0000E+00 iter # 5 total cpu time :103897.1 secs av.it.: 11.0 thresh= 0.375E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.633E-10 Pert. # 1: Fermi energy shift (Ry) = 0.1352E-02 0.0000E+00 iter # 6 total cpu time :104409.5 secs av.it.: 11.9 thresh= 0.796E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-11 Pert. # 1: Fermi energy shift (Ry) = -0.5397E-03 0.0000E+00 iter # 7 total cpu time :104954.4 secs av.it.: 12.6 thresh= 0.139E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.236E-11 Pert. # 1: Fermi energy shift (Ry) = 0.6382E-04 0.0000E+00 iter # 8 total cpu time :105460.4 secs av.it.: 11.6 thresh= 0.154E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.267E-13 End of self-consistent calculation Convergence has been achieved Representation #220 mode # 220 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.2760E-01 0.0000E+00 iter # 1 total cpu time :105737.7 secs av.it.: 1.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.195E-07 Pert. # 1: Fermi energy shift (Ry) = -0.5987E-01 0.0000E+00 iter # 2 total cpu time :106242.0 secs av.it.: 11.4 thresh= 0.140E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.525E-07 Pert. # 1: Fermi energy shift (Ry) = 0.5351E-01 0.0000E+00 iter # 3 total cpu time :106735.8 secs av.it.: 11.2 thresh= 0.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-07 Pert. # 1: Fermi energy shift (Ry) = -0.5615E-01 0.0000E+00 iter # 4 total cpu time :107244.0 secs av.it.: 11.6 thresh= 0.114E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.434E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2933E-01 0.0000E+00 iter # 5 total cpu time :109035.0 secs av.it.: 12.2 thresh= 0.659E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.162E-08 Pert. # 1: Fermi energy shift (Ry) = -0.8957E-02 0.0000E+00 iter # 6 total cpu time :109548.8 secs av.it.: 12.0 thresh= 0.402E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1803E-02 0.0000E+00 iter # 7 total cpu time :110085.9 secs av.it.: 12.6 thresh= 0.102E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.994E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2536E-02 0.0000E+00 iter # 8 total cpu time :110605.6 secs av.it.: 12.1 thresh= 0.997E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.625E-11 Pert. # 1: Fermi energy shift (Ry) = -0.2435E-02 0.0000E+00 iter # 9 total cpu time :111117.9 secs av.it.: 12.0 thresh= 0.250E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1541E-02 0.0000E+00 iter # 10 total cpu time :112972.4 secs av.it.: 12.6 thresh= 0.104E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.911E-12 End of self-consistent calculation Convergence has been achieved Representation #221 mode # 221 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.1008E-01 0.0000E+00 iter # 1 total cpu time :113271.8 secs av.it.: 1.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-07 Pert. # 1: Fermi energy shift (Ry) = -0.9659E-01 0.0000E+00 iter # 2 total cpu time :113778.4 secs av.it.: 11.9 thresh= 0.141E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1178E+00 0.0000E+00 iter # 3 total cpu time :114288.4 secs av.it.: 11.8 thresh= 0.222E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.232E-07 Pert. # 1: Fermi energy shift (Ry) = -0.7073E-01 0.0000E+00 iter # 4 total cpu time :114798.1 secs av.it.: 11.9 thresh= 0.152E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.582E-08 Pert. # 1: Fermi energy shift (Ry) = 0.1633E-01 0.0000E+00 iter # 5 total cpu time :115316.9 secs av.it.: 12.2 thresh= 0.763E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-08 Pert. # 1: Fermi energy shift (Ry) = -0.8202E-02 0.0000E+00 iter # 6 total cpu time :115826.8 secs av.it.: 11.9 thresh= 0.368E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3526E-03 0.0000E+00 iter # 7 total cpu time :116351.2 secs av.it.: 12.4 thresh= 0.146E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.886E-10 Pert. # 1: Fermi energy shift (Ry) = -0.1023E-02 0.0000E+00 iter # 8 total cpu time :116872.4 secs av.it.: 12.2 thresh= 0.941E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.961E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1462E-02 0.0000E+00 iter # 9 total cpu time :117387.6 secs av.it.: 12.2 thresh= 0.310E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1070E-02 0.0000E+00 iter # 10 total cpu time :117919.2 secs av.it.: 12.4 thresh= 0.135E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.774E-12 End of self-consistent calculation Convergence has been achieved Representation #222 mode # 222 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.2693E-05 0.0000E+00 iter # 1 total cpu time :118183.2 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.949E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2888E-03 0.0000E+00 iter # 2 total cpu time :118552.1 secs av.it.: 8.0 thresh= 0.974E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.944E-09 Pert. # 1: Fermi energy shift (Ry) = -0.2472E-02 0.0000E+00 iter # 3 total cpu time :118993.5 secs av.it.: 10.0 thresh= 0.307E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1357E-01 0.0000E+00 iter # 4 total cpu time :119524.4 secs av.it.: 12.4 thresh= 0.126E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.888E-09 Pert. # 1: Fermi energy shift (Ry) = -0.5928E-02 0.0000E+00 iter # 5 total cpu time :120009.1 secs av.it.: 11.2 thresh= 0.298E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-10 Pert. # 1: Fermi energy shift (Ry) = 0.2906E-02 0.0000E+00 iter # 6 total cpu time :120534.4 secs av.it.: 12.4 thresh= 0.612E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.989E-11 Pert. # 1: Fermi energy shift (Ry) = -0.4093E-03 0.0000E+00 iter # 7 total cpu time :121057.0 secs av.it.: 12.2 thresh= 0.314E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-11 Pert. # 1: Fermi energy shift (Ry) = 0.7272E-04 0.0000E+00 iter # 8 total cpu time :122837.6 secs av.it.: 12.2 thresh= 0.126E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-12 End of self-consistent calculation Convergence has been achieved Representation #223 mode # 223 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.3170E-01 0.0000E+00 iter # 1 total cpu time :123108.6 secs av.it.: 1.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.179E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1087E+00 0.0000E+00 iter # 2 total cpu time :123616.6 secs av.it.: 11.6 thresh= 0.134E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-07 Pert. # 1: Fermi energy shift (Ry) = 0.9220E-01 0.0000E+00 iter # 3 total cpu time :124105.6 secs av.it.: 11.2 thresh= 0.273E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-07 Pert. # 1: Fermi energy shift (Ry) = -0.9422E-01 0.0000E+00 iter # 4 total cpu time :124633.0 secs av.it.: 12.4 thresh= 0.111E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1593E-01 0.0000E+00 iter # 5 total cpu time :125150.2 secs av.it.: 11.9 thresh= 0.109E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.404E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1154E-02 0.0000E+00 iter # 6 total cpu time :125682.2 secs av.it.: 12.4 thresh= 0.201E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-09 Pert. # 1: Fermi energy shift (Ry) = 0.5289E-02 0.0000E+00 iter # 7 total cpu time :126202.7 secs av.it.: 12.2 thresh= 0.118E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-10 Pert. # 1: Fermi energy shift (Ry) = 0.6073E-02 0.0000E+00 iter # 8 total cpu time :126708.1 secs av.it.: 11.6 thresh= 0.519E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.514E-11 Pert. # 1: Fermi energy shift (Ry) = 0.4889E-02 0.0000E+00 iter # 9 total cpu time :127209.7 secs av.it.: 11.5 thresh= 0.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.617E-12 End of self-consistent calculation Convergence has been achieved Representation #224 mode # 224 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.3148E-01 0.0000E+00 iter # 1 total cpu time :127480.6 secs av.it.: 1.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.235E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1104E+00 0.0000E+00 iter # 2 total cpu time :127979.9 secs av.it.: 11.4 thresh= 0.153E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-06 Pert. # 1: Fermi energy shift (Ry) = 0.7358E-01 0.0000E+00 iter # 3 total cpu time :128450.4 secs av.it.: 10.6 thresh= 0.377E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-08 Pert. # 1: Fermi energy shift (Ry) = -0.1081E+00 0.0000E+00 iter # 4 total cpu time :128992.2 secs av.it.: 12.6 thresh= 0.822E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1923E-01 0.0000E+00 iter # 5 total cpu time :129502.6 secs av.it.: 11.6 thresh= 0.124E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.448E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2952E-02 0.0000E+00 iter # 6 total cpu time :130042.2 secs av.it.: 12.4 thresh= 0.212E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.772E-10 Pert. # 1: Fermi energy shift (Ry) = 0.3851E-02 0.0000E+00 iter # 7 total cpu time :130574.0 secs av.it.: 12.4 thresh= 0.879E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-10 Pert. # 1: Fermi energy shift (Ry) = 0.6070E-02 0.0000E+00 iter # 8 total cpu time :131114.5 secs av.it.: 12.6 thresh= 0.377E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-10 Pert. # 1: Fermi energy shift (Ry) = 0.5002E-02 0.0000E+00 iter # 9 total cpu time :131615.8 secs av.it.: 11.4 thresh= 0.317E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-12 End of self-consistent calculation Convergence has been achieved Representation #225 mode # 225 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.6323E-05 0.0000E+00 iter # 1 total cpu time :131870.3 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-07 Pert. # 1: Fermi energy shift (Ry) = 0.6092E-03 0.0000E+00 iter # 2 total cpu time :132234.3 secs av.it.: 7.2 thresh= 0.110E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-08 Pert. # 1: Fermi energy shift (Ry) = -0.7813E-02 0.0000E+00 iter # 3 total cpu time :132693.8 secs av.it.: 10.2 thresh= 0.377E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.870E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2313E-01 0.0000E+00 iter # 4 total cpu time :133204.7 secs av.it.: 11.8 thresh= 0.295E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-08 Pert. # 1: Fermi energy shift (Ry) = -0.1385E-01 0.0000E+00 iter # 5 total cpu time :133696.8 secs av.it.: 11.2 thresh= 0.483E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-09 Pert. # 1: Fermi energy shift (Ry) = 0.7700E-03 0.0000E+00 iter # 6 total cpu time :134203.3 secs av.it.: 11.6 thresh= 0.143E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-11 Pert. # 1: Fermi energy shift (Ry) = -0.7238E-03 0.0000E+00 iter # 7 total cpu time :134777.7 secs av.it.: 13.4 thresh= 0.122E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1811E-03 0.0000E+00 iter # 8 total cpu time :135302.5 secs av.it.: 12.4 thresh= 0.194E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.339E-13 End of self-consistent calculation Convergence has been achieved Representation #226 mode # 226 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.2429E-01 0.0000E+00 iter # 1 total cpu time :135580.2 secs av.it.: 1.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.179E-07 Pert. # 1: Fermi energy shift (Ry) = -0.9104E-01 0.0000E+00 iter # 2 total cpu time :136088.1 secs av.it.: 11.5 thresh= 0.134E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.398E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1085E+00 0.0000E+00 iter # 3 total cpu time :136595.9 secs av.it.: 11.6 thresh= 0.200E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-07 Pert. # 1: Fermi energy shift (Ry) = -0.6457E-01 0.0000E+00 iter # 4 total cpu time :137108.2 secs av.it.: 11.8 thresh= 0.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-08 Pert. # 1: Fermi energy shift (Ry) = 0.1431E-01 0.0000E+00 iter # 5 total cpu time :137634.0 secs av.it.: 12.4 thresh= 0.713E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-08 Pert. # 1: Fermi energy shift (Ry) = -0.9424E-02 0.0000E+00 iter # 6 total cpu time :138158.5 secs av.it.: 12.2 thresh= 0.333E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-09 Pert. # 1: Fermi energy shift (Ry) = -0.5827E-03 0.0000E+00 iter # 7 total cpu time :138691.4 secs av.it.: 12.4 thresh= 0.127E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.714E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2583E-02 0.0000E+00 iter # 8 total cpu time :139214.0 secs av.it.: 12.1 thresh= 0.845E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.809E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3719E-02 0.0000E+00 iter # 9 total cpu time :139716.5 secs av.it.: 11.4 thresh= 0.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-11 Pert. # 1: Fermi energy shift (Ry) = -0.2126E-02 0.0000E+00 iter # 10 total cpu time :140238.6 secs av.it.: 12.0 thresh= 0.126E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.840E-12 End of self-consistent calculation Convergence has been achieved Representation #227 mode # 227 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.2459E-01 0.0000E+00 iter # 1 total cpu time :140515.0 secs av.it.: 1.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-07 Pert. # 1: Fermi energy shift (Ry) = -0.9765E-01 0.0000E+00 iter # 2 total cpu time :141022.6 secs av.it.: 11.4 thresh= 0.141E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.648E-07 Pert. # 1: Fermi energy shift (Ry) = 0.9723E-01 0.0000E+00 iter # 3 total cpu time :141517.5 secs av.it.: 11.4 thresh= 0.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.184E-07 Pert. # 1: Fermi energy shift (Ry) = -0.6045E-01 0.0000E+00 iter # 4 total cpu time :142031.1 secs av.it.: 11.6 thresh= 0.136E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.424E-08 Pert. # 1: Fermi energy shift (Ry) = 0.1964E-01 0.0000E+00 iter # 5 total cpu time :142555.3 secs av.it.: 12.4 thresh= 0.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-08 Pert. # 1: Fermi energy shift (Ry) = -0.5797E-02 0.0000E+00 iter # 6 total cpu time :143080.1 secs av.it.: 11.9 thresh= 0.363E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.757E-10 Pert. # 1: Fermi energy shift (Ry) = -0.1761E-02 0.0000E+00 iter # 7 total cpu time :143621.2 secs av.it.: 12.6 thresh= 0.870E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.622E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2615E-02 0.0000E+00 iter # 8 total cpu time :144148.5 secs av.it.: 12.4 thresh= 0.789E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.792E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3166E-02 0.0000E+00 iter # 9 total cpu time :144648.9 secs av.it.: 11.4 thresh= 0.281E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1649E-02 0.0000E+00 iter # 10 total cpu time :145181.6 secs av.it.: 12.4 thresh= 0.106E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3004E-02 0.0000E+00 iter # 11 total cpu time :145702.4 secs av.it.: 11.9 thresh= 0.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.416E-12 End of self-consistent calculation Convergence has been achieved Representation #228 mode # 228 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.3493E-04 0.0000E+00 iter # 1 total cpu time :145967.1 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.892E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2020E-03 0.0000E+00 iter # 2 total cpu time :146338.2 secs av.it.: 8.0 thresh= 0.945E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.911E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3537E-02 0.0000E+00 iter # 3 total cpu time :146792.4 secs av.it.: 10.0 thresh= 0.302E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.263E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1762E-01 0.0000E+00 iter # 4 total cpu time :147323.8 secs av.it.: 12.4 thresh= 0.162E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-08 Pert. # 1: Fermi energy shift (Ry) = -0.8622E-02 0.0000E+00 iter # 5 total cpu time :148934.6 secs av.it.: 11.2 thresh= 0.370E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.791E-10 Pert. # 1: Fermi energy shift (Ry) = 0.2690E-02 0.0000E+00 iter # 6 total cpu time :150617.8 secs av.it.: 12.2 thresh= 0.889E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.870E-11 Pert. # 1: Fermi energy shift (Ry) = -0.4690E-03 0.0000E+00 iter # 7 total cpu time :152463.1 secs av.it.: 12.4 thresh= 0.295E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.419E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1600E-03 0.0000E+00 iter # 8 total cpu time :152990.6 secs av.it.: 12.2 thresh= 0.205E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-12 End of self-consistent calculation Convergence has been achieved Representation #229 mode # 229 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.1375E-02 0.0000E+00 iter # 1 total cpu time :153230.8 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-09 Pert. # 1: Fermi energy shift (Ry) = -0.2085E-02 0.0000E+00 iter # 2 total cpu time :153674.3 secs av.it.: 10.0 thresh= 0.117E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.442E-10 Pert. # 1: Fermi energy shift (Ry) = 0.3014E-02 0.0000E+00 iter # 3 total cpu time :154180.3 secs av.it.: 11.6 thresh= 0.665E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.332E-10 Pert. # 1: Fermi energy shift (Ry) = -0.7643E-02 0.0000E+00 iter # 4 total cpu time :154718.4 secs av.it.: 12.6 thresh= 0.576E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-10 Pert. # 1: Fermi energy shift (Ry) = -0.3199E-03 0.0000E+00 iter # 5 total cpu time :155220.7 secs av.it.: 11.6 thresh= 0.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1253E-02 0.0000E+00 iter # 6 total cpu time :155751.5 secs av.it.: 12.4 thresh= 0.109E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-11 Pert. # 1: Fermi energy shift (Ry) = -0.6852E-03 0.0000E+00 iter # 7 total cpu time :156233.3 secs av.it.: 11.0 thresh= 0.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-13 End of self-consistent calculation Convergence has been achieved Representation #230 mode # 230 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.2377E-02 0.0000E+00 iter # 1 total cpu time :156479.4 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.722E-09 Pert. # 1: Fermi energy shift (Ry) = -0.1174E-02 0.0000E+00 iter # 2 total cpu time :156897.2 secs av.it.: 9.1 thresh= 0.269E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.646E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2617E-04 0.0000E+00 iter # 3 total cpu time :157340.7 secs av.it.: 10.0 thresh= 0.254E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.197E-10 Pert. # 1: Fermi energy shift (Ry) = -0.5126E-02 0.0000E+00 iter # 4 total cpu time :157896.5 secs av.it.: 13.4 thresh= 0.444E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-10 Pert. # 1: Fermi energy shift (Ry) = 0.2321E-02 0.0000E+00 iter # 5 total cpu time :158412.5 secs av.it.: 11.9 thresh= 0.822E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.950E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1263E-02 0.0000E+00 iter # 6 total cpu time :158917.9 secs av.it.: 11.6 thresh= 0.308E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-11 Pert. # 1: Fermi energy shift (Ry) = -0.4622E-03 0.0000E+00 iter # 7 total cpu time :159420.9 secs av.it.: 11.5 thresh= 0.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-12 End of self-consistent calculation Convergence has been achieved Representation #231 mode # 231 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.2002E-04 0.0000E+00 iter # 1 total cpu time :159992.0 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-09 Pert. # 1: Fermi energy shift (Ry) = 0.3006E-04 0.0000E+00 iter # 2 total cpu time :160371.7 secs av.it.: 8.0 thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-10 Pert. # 1: Fermi energy shift (Ry) = -0.1007E-03 0.0000E+00 iter # 3 total cpu time :160827.8 secs av.it.: 10.2 thresh= 0.364E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.521E-11 Pert. # 1: Fermi energy shift (Ry) = 0.2195E-03 0.0000E+00 iter # 4 total cpu time :161324.9 secs av.it.: 11.4 thresh= 0.228E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.986E-12 End of self-consistent calculation Convergence has been achieved Representation #232 mode # 232 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.2547E-02 0.0000E+00 iter # 1 total cpu time :161570.9 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.457E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1064E-02 0.0000E+00 iter # 2 total cpu time :162015.2 secs av.it.: 10.0 thresh= 0.214E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.686E-09 Pert. # 1: Fermi energy shift (Ry) = -0.2213E-02 0.0000E+00 iter # 3 total cpu time :162475.0 secs av.it.: 10.2 thresh= 0.262E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.902E-10 Pert. # 1: Fermi energy shift (Ry) = 0.3698E-02 0.0000E+00 iter # 4 total cpu time :162986.9 secs av.it.: 11.4 thresh= 0.950E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.444E-10 Pert. # 1: Fermi energy shift (Ry) = -0.5667E-02 0.0000E+00 iter # 5 total cpu time :163512.5 secs av.it.: 12.0 thresh= 0.666E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.430E-10 Pert. # 1: Fermi energy shift (Ry) = 0.2339E-03 0.0000E+00 iter # 6 total cpu time :164014.7 secs av.it.: 11.4 thresh= 0.655E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.805E-12 End of self-consistent calculation Convergence has been achieved Representation #233 mode # 233 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1271E-03 0.0000E+00 iter # 1 total cpu time :164263.2 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1196E-02 0.0000E+00 iter # 2 total cpu time :164718.1 secs av.it.: 10.1 thresh= 0.117E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-09 Pert. # 1: Fermi energy shift (Ry) = -0.2981E-02 0.0000E+00 iter # 3 total cpu time :165208.1 secs av.it.: 11.0 thresh= 0.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-09 Pert. # 1: Fermi energy shift (Ry) = 0.3295E-02 0.0000E+00 iter # 4 total cpu time :165691.4 secs av.it.: 10.9 thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 Pert. # 1: Fermi energy shift (Ry) = -0.4323E-02 0.0000E+00 iter # 5 total cpu time :166223.1 secs av.it.: 12.4 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-10 Pert. # 1: Fermi energy shift (Ry) = 0.2437E-03 0.0000E+00 iter # 6 total cpu time :166738.0 secs av.it.: 11.8 thresh= 0.436E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.817E-12 End of self-consistent calculation Convergence has been achieved Representation #234 mode # 234 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.1900E-04 0.0000E+00 iter # 1 total cpu time :167045.7 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-09 Pert. # 1: Fermi energy shift (Ry) = 0.8749E-04 0.0000E+00 iter # 2 total cpu time :167403.0 secs av.it.: 7.0 thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-10 Pert. # 1: Fermi energy shift (Ry) = -0.5488E-03 0.0000E+00 iter # 3 total cpu time :167860.8 secs av.it.: 10.0 thresh= 0.350E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.453E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1290E-02 0.0000E+00 iter # 4 total cpu time :168377.5 secs av.it.: 11.8 thresh= 0.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.373E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1017E-02 0.0000E+00 iter # 5 total cpu time :168898.2 secs av.it.: 11.8 thresh= 0.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-11 Pert. # 1: Fermi energy shift (Ry) = 0.3462E-03 0.0000E+00 iter # 6 total cpu time :169408.8 secs av.it.: 11.5 thresh= 0.121E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-12 End of self-consistent calculation Convergence has been achieved Representation #235 mode # 235 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.6988E-02 0.0000E+00 iter # 1 total cpu time :169671.5 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-07 Pert. # 1: Fermi energy shift (Ry) = -0.5388E-01 0.0000E+00 iter # 2 total cpu time :170170.9 secs av.it.: 11.4 thresh= 0.118E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-07 Pert. # 1: Fermi energy shift (Ry) = 0.9303E-01 0.0000E+00 iter # 3 total cpu time :170709.0 secs av.it.: 12.4 thresh= 0.102E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.125E-07 Pert. # 1: Fermi energy shift (Ry) = -0.4177E-01 0.0000E+00 iter # 4 total cpu time :171227.1 secs av.it.: 11.8 thresh= 0.112E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.206E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2033E-01 0.0000E+00 iter # 5 total cpu time :171761.4 secs av.it.: 12.4 thresh= 0.453E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-08 Pert. # 1: Fermi energy shift (Ry) = -0.1801E-02 0.0000E+00 iter # 6 total cpu time :172286.8 secs av.it.: 11.9 thresh= 0.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.230E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1701E-02 0.0000E+00 iter # 7 total cpu time :172812.8 secs av.it.: 12.2 thresh= 0.152E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.369E-10 Pert. # 1: Fermi energy shift (Ry) = 0.1532E-02 0.0000E+00 iter # 8 total cpu time :173347.6 secs av.it.: 12.4 thresh= 0.608E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.597E-11 Pert. # 1: Fermi energy shift (Ry) = 0.5521E-03 0.0000E+00 iter # 9 total cpu time :173884.0 secs av.it.: 12.4 thresh= 0.244E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1459E-02 0.0000E+00 iter # 10 total cpu time :174425.6 secs av.it.: 12.4 thresh= 0.106E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.266E-12 End of self-consistent calculation Convergence has been achieved Representation #236 mode # 236 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.5196E-02 0.0000E+00 iter # 1 total cpu time :174689.5 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.173E-07 Pert. # 1: Fermi energy shift (Ry) = -0.3155E-01 0.0000E+00 iter # 2 total cpu time :175185.5 secs av.it.: 11.1 thresh= 0.132E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.908E-08 Pert. # 1: Fermi energy shift (Ry) = 0.8960E-01 0.0000E+00 iter # 3 total cpu time :175735.6 secs av.it.: 12.4 thresh= 0.953E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-07 Pert. # 1: Fermi energy shift (Ry) = -0.4969E-01 0.0000E+00 iter # 4 total cpu time :176260.1 secs av.it.: 11.9 thresh= 0.123E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.256E-08 Pert. # 1: Fermi energy shift (Ry) = 0.3547E-01 0.0000E+00 iter # 5 total cpu time :176808.1 secs av.it.: 12.4 thresh= 0.506E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.244E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2083E-02 0.0000E+00 iter # 6 total cpu time :177322.1 secs av.it.: 11.4 thresh= 0.494E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1852E-04 0.0000E+00 iter # 7 total cpu time :179147.1 secs av.it.: 12.6 thresh= 0.117E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-10 Pert. # 1: Fermi energy shift (Ry) = 0.1142E-02 0.0000E+00 iter # 8 total cpu time :180907.8 secs av.it.: 12.6 thresh= 0.597E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.846E-11 Pert. # 1: Fermi energy shift (Ry) = 0.4345E-03 0.0000E+00 iter # 9 total cpu time :182706.7 secs av.it.: 12.4 thresh= 0.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.945E-12 End of self-consistent calculation Convergence has been achieved Representation #237 mode # 237 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.4817E-05 0.0000E+00 iter # 1 total cpu time :182994.7 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.630E-08 Pert. # 1: Fermi energy shift (Ry) = 0.3151E-03 0.0000E+00 iter # 2 total cpu time :183334.4 secs av.it.: 7.0 thresh= 0.794E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-09 Pert. # 1: Fermi energy shift (Ry) = -0.1480E-02 0.0000E+00 iter # 3 total cpu time :183753.6 secs av.it.: 9.2 thresh= 0.194E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.489E-10 Pert. # 1: Fermi energy shift (Ry) = 0.9827E-02 0.0000E+00 iter # 4 total cpu time :185542.6 secs av.it.: 12.6 thresh= 0.699E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.384E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3549E-02 0.0000E+00 iter # 5 total cpu time :186032.6 secs av.it.: 11.2 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-10 Pert. # 1: Fermi energy shift (Ry) = 0.1549E-02 0.0000E+00 iter # 6 total cpu time :186554.1 secs av.it.: 12.2 thresh= 0.401E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-11 Pert. # 1: Fermi energy shift (Ry) = -0.2400E-03 0.0000E+00 iter # 7 total cpu time :187072.2 secs av.it.: 12.1 thresh= 0.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-12 End of self-consistent calculation Convergence has been achieved Representation #238 mode # 238 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.2694E-01 0.0000E+00 iter # 1 total cpu time :187768.7 secs av.it.: 1.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-07 Pert. # 1: Fermi energy shift (Ry) = -0.2975E-01 0.0000E+00 iter # 2 total cpu time :188256.5 secs av.it.: 11.2 thresh= 0.164E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.405E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1650E-01 0.0000E+00 iter # 3 total cpu time :188751.1 secs av.it.: 11.4 thresh= 0.201E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E-07 Pert. # 1: Fermi energy shift (Ry) = -0.2662E-01 0.0000E+00 iter # 4 total cpu time :189253.2 secs av.it.: 11.4 thresh= 0.131E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.369E-08 Pert. # 1: Fermi energy shift (Ry) = 0.3230E-01 0.0000E+00 iter # 5 total cpu time :189775.3 secs av.it.: 12.2 thresh= 0.608E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.249E-08 Pert. # 1: Fermi energy shift (Ry) = -0.1949E-01 0.0000E+00 iter # 6 total cpu time :190284.0 secs av.it.: 11.8 thresh= 0.499E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-09 Pert. # 1: Fermi energy shift (Ry) = 0.6295E-02 0.0000E+00 iter # 7 total cpu time :190813.3 secs av.it.: 12.4 thresh= 0.179E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-09 Pert. # 1: Fermi energy shift (Ry) = -0.4420E-02 0.0000E+00 iter # 8 total cpu time :191333.0 secs av.it.: 12.2 thresh= 0.142E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.990E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3422E-02 0.0000E+00 iter # 9 total cpu time :191852.6 secs av.it.: 12.2 thresh= 0.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.274E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3554E-02 0.0000E+00 iter # 10 total cpu time :192383.2 secs av.it.: 12.4 thresh= 0.165E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.562E-12 End of self-consistent calculation Convergence has been achieved Representation #239 mode # 239 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.3373E-01 0.0000E+00 iter # 1 total cpu time :192664.9 secs av.it.: 2.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.157E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1837E+00 0.0000E+00 iter # 2 total cpu time :193198.8 secs av.it.: 12.4 thresh= 0.125E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.817E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1117E+00 0.0000E+00 iter # 3 total cpu time :193698.6 secs av.it.: 11.5 thresh= 0.286E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.144E-07 Pert. # 1: Fermi energy shift (Ry) = -0.5145E-01 0.0000E+00 iter # 4 total cpu time :194219.7 secs av.it.: 11.9 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-08 Pert. # 1: Fermi energy shift (Ry) = -0.2664E-03 0.0000E+00 iter # 5 total cpu time :194737.4 secs av.it.: 12.2 thresh= 0.614E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-09 Pert. # 1: Fermi energy shift (Ry) = -0.1494E-02 0.0000E+00 iter # 6 total cpu time :195247.8 secs av.it.: 11.6 thresh= 0.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.181E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2872E-02 0.0000E+00 iter # 7 total cpu time :195755.6 secs av.it.: 11.8 thresh= 0.135E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-10 Pert. # 1: Fermi energy shift (Ry) = -0.6032E-03 0.0000E+00 iter # 8 total cpu time :196303.6 secs av.it.: 12.9 thresh= 0.454E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.563E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3774E-03 0.0000E+00 iter # 9 total cpu time :196843.9 secs av.it.: 12.6 thresh= 0.237E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-11 Pert. # 1: Fermi energy shift (Ry) = 0.7251E-03 0.0000E+00 iter # 10 total cpu time :197368.3 secs av.it.: 12.4 thresh= 0.117E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.351E-12 End of self-consistent calculation Convergence has been achieved Representation #240 mode # 240 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.7295E-06 0.0000E+00 iter # 1 total cpu time :197633.6 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.939E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2446E-03 0.0000E+00 iter # 2 total cpu time :198008.2 secs av.it.: 8.0 thresh= 0.969E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.941E-09 Pert. # 1: Fermi energy shift (Ry) = -0.2247E-02 0.0000E+00 iter # 3 total cpu time :198458.8 secs av.it.: 10.0 thresh= 0.307E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1271E-01 0.0000E+00 iter # 4 total cpu time :198995.1 secs av.it.: 12.4 thresh= 0.123E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.846E-09 Pert. # 1: Fermi energy shift (Ry) = -0.6203E-02 0.0000E+00 iter # 5 total cpu time :199487.1 secs av.it.: 11.2 thresh= 0.291E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.404E-10 Pert. # 1: Fermi energy shift (Ry) = 0.2645E-02 0.0000E+00 iter # 6 total cpu time :201262.5 secs av.it.: 12.2 thresh= 0.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.820E-11 Pert. # 1: Fermi energy shift (Ry) = -0.4877E-03 0.0000E+00 iter # 7 total cpu time :201794.2 secs av.it.: 12.2 thresh= 0.286E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-11 Pert. # 1: Fermi energy shift (Ry) = 0.3778E-04 0.0000E+00 iter # 8 total cpu time :202308.2 secs av.it.: 12.2 thresh= 0.122E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-12 End of self-consistent calculation Convergence has been achieved Representation #241 mode # 241 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.5043E-01 0.0000E+00 iter # 1 total cpu time :202587.5 secs av.it.: 2.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1718E+00 0.0000E+00 iter # 2 total cpu time :203113.4 secs av.it.: 12.4 thresh= 0.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.606E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1121E+00 0.0000E+00 iter # 3 total cpu time :203616.3 secs av.it.: 11.6 thresh= 0.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.162E-07 Pert. # 1: Fermi energy shift (Ry) = -0.4405E-01 0.0000E+00 iter # 4 total cpu time :204124.9 secs av.it.: 11.8 thresh= 0.127E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.398E-08 Pert. # 1: Fermi energy shift (Ry) = -0.3640E-04 0.0000E+00 iter # 5 total cpu time :204640.7 secs av.it.: 12.0 thresh= 0.631E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-09 Pert. # 1: Fermi energy shift (Ry) = -0.5604E-02 0.0000E+00 iter # 6 total cpu time :205145.4 secs av.it.: 11.6 thresh= 0.189E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1486E-02 0.0000E+00 iter # 7 total cpu time :205649.6 secs av.it.: 11.9 thresh= 0.132E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.205E-10 Pert. # 1: Fermi energy shift (Ry) = -0.1129E-02 0.0000E+00 iter # 8 total cpu time :207321.7 secs av.it.: 12.4 thresh= 0.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.529E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1719E-02 0.0000E+00 iter # 9 total cpu time :207847.4 secs av.it.: 12.2 thresh= 0.230E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-11 Pert. # 1: Fermi energy shift (Ry) = -0.5688E-03 0.0000E+00 iter # 10 total cpu time :209602.8 secs av.it.: 12.2 thresh= 0.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-12 End of self-consistent calculation Convergence has been achieved Representation #242 mode # 242 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.4391E-01 0.0000E+00 iter # 1 total cpu time :209875.6 secs av.it.: 1.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1091E+00 0.0000E+00 iter # 2 total cpu time :210375.6 secs av.it.: 11.4 thresh= 0.169E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.521E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1123E+00 0.0000E+00 iter # 3 total cpu time :210884.2 secs av.it.: 11.6 thresh= 0.228E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.285E-07 Pert. # 1: Fermi energy shift (Ry) = -0.7316E-01 0.0000E+00 iter # 4 total cpu time :211393.9 secs av.it.: 11.6 thresh= 0.169E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-08 Pert. # 1: Fermi energy shift (Ry) = 0.3669E-01 0.0000E+00 iter # 5 total cpu time :211912.5 secs av.it.: 12.2 thresh= 0.936E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-08 Pert. # 1: Fermi energy shift (Ry) = -0.9143E-02 0.0000E+00 iter # 6 total cpu time :212425.1 secs av.it.: 11.9 thresh= 0.549E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-09 Pert. # 1: Fermi energy shift (Ry) = 0.3329E-03 0.0000E+00 iter # 7 total cpu time :212968.6 secs av.it.: 12.8 thresh= 0.124E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-09 Pert. # 1: Fermi energy shift (Ry) = -0.1798E-02 0.0000E+00 iter # 8 total cpu time :213493.4 secs av.it.: 12.4 thresh= 0.118E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-10 Pert. # 1: Fermi energy shift (Ry) = -0.1980E-02 0.0000E+00 iter # 9 total cpu time :214014.2 secs av.it.: 12.2 thresh= 0.322E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1674E-02 0.0000E+00 iter # 10 total cpu time :214547.0 secs av.it.: 12.4 thresh= 0.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.502E-12 End of self-consistent calculation Convergence has been achieved Representation #243 mode # 243 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.7846E-04 0.0000E+00 iter # 1 total cpu time :214812.3 secs av.it.: 1.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.986E-08 Pert. # 1: Fermi energy shift (Ry) = 0.6049E-03 0.0000E+00 iter # 2 total cpu time :215185.9 secs av.it.: 8.0 thresh= 0.993E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.926E-09 Pert. # 1: Fermi energy shift (Ry) = -0.2985E-02 0.0000E+00 iter # 3 total cpu time :216675.3 secs av.it.: 10.0 thresh= 0.304E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1454E-01 0.0000E+00 iter # 4 total cpu time :217253.1 secs av.it.: 12.2 thresh= 0.141E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-08 Pert. # 1: Fermi energy shift (Ry) = -0.6267E-02 0.0000E+00 iter # 5 total cpu time :217738.4 secs av.it.: 10.9 thresh= 0.334E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.469E-10 Pert. # 1: Fermi energy shift (Ry) = 0.3067E-02 0.0000E+00 iter # 6 total cpu time :218268.4 secs av.it.: 12.2 thresh= 0.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-10 Pert. # 1: Fermi energy shift (Ry) = -0.6581E-03 0.0000E+00 iter # 7 total cpu time :218800.4 secs av.it.: 12.2 thresh= 0.322E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.197E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1255E-03 0.0000E+00 iter # 8 total cpu time :219339.7 secs av.it.: 12.4 thresh= 0.140E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -17.532554 [THz] = -584.823046 [cm-1] omega( 2) = -17.414346 [THz] = -580.880045 [cm-1] omega( 3) = -15.604647 [THz] = -520.514997 [cm-1] omega( 4) = -14.688187 [THz] = -489.945167 [cm-1] omega( 5) = -11.643914 [THz] = -388.399167 [cm-1] omega( 6) = -9.627091 [THz] = -321.125180 [cm-1] omega( 7) = -8.692684 [THz] = -289.956723 [cm-1] omega( 8) = -7.969579 [THz] = -265.836555 [cm-1] omega( 9) = -7.299063 [THz] = -243.470542 [cm-1] omega(10) = -6.742970 [THz] = -224.921256 [cm-1] omega(11) = -6.100591 [THz] = -203.493806 [cm-1] omega(12) = -5.291636 [THz] = -176.509986 [cm-1] omega(13) = -4.116814 [THz] = -137.322136 [cm-1] omega(14) = -3.965192 [THz] = -132.264564 [cm-1] omega(15) = -3.078505 [THz] = -102.687870 [cm-1] omega(16) = -2.796471 [THz] = -93.280226 [cm-1] omega(17) = -2.601955 [THz] = -86.791868 [cm-1] omega(18) = -1.863414 [THz] = -62.156803 [cm-1] omega(19) = -1.758741 [THz] = -58.665272 [cm-1] omega(20) = -1.401358 [THz] = -46.744280 [cm-1] omega(21) = -1.270045 [THz] = -42.364141 [cm-1] omega(22) = -0.860448 [THz] = -28.701450 [cm-1] omega(23) = -0.543483 [THz] = -18.128650 [cm-1] omega(24) = -0.425521 [THz] = -14.193864 [cm-1] omega(25) = -0.403581 [THz] = -13.461998 [cm-1] omega(26) = -0.299250 [THz] = -9.981905 [cm-1] omega(27) = -0.271676 [THz] = -9.062151 [cm-1] omega(28) = -0.142944 [THz] = -4.768098 [cm-1] omega(29) = -0.110417 [THz] = -3.683121 [cm-1] omega(30) = -0.088398 [THz] = -2.948643 [cm-1] omega(31) = -0.069383 [THz] = -2.314374 [cm-1] omega(32) = -0.059443 [THz] = -1.982810 [cm-1] omega(33) = -0.054318 [THz] = -1.811851 [cm-1] omega(34) = -0.051067 [THz] = -1.703399 [cm-1] omega(35) = -0.045594 [THz] = -1.520844 [cm-1] omega(36) = -0.042303 [THz] = -1.411070 [cm-1] omega(37) = -0.037678 [THz] = -1.256794 [cm-1] omega(38) = -0.030833 [THz] = -1.028478 [cm-1] omega(39) = -0.026262 [THz] = -0.875995 [cm-1] omega(40) = 0.000000 [THz] = -0.000015 [cm-1] omega(41) = 0.000000 [THz] = -0.000012 [cm-1] omega(42) = 0.000000 [THz] = -0.000012 [cm-1] omega(43) = 0.000000 [THz] = -0.000009 [cm-1] omega(44) = 0.000000 [THz] = -0.000007 [cm-1] omega(45) = 0.000000 [THz] = -0.000006 [cm-1] omega(46) = 0.000000 [THz] = -0.000005 [cm-1] omega(47) = 0.000000 [THz] = -0.000004 [cm-1] omega(48) = 0.000000 [THz] = -0.000004 [cm-1] omega(49) = 0.000000 [THz] = -0.000004 [cm-1] omega(50) = 0.000000 [THz] = -0.000004 [cm-1] omega(51) = 0.000000 [THz] = -0.000003 [cm-1] omega(52) = 0.000000 [THz] = -0.000003 [cm-1] omega(53) = 0.000000 [THz] = -0.000003 [cm-1] omega(54) = 0.000000 [THz] = -0.000003 [cm-1] omega(55) = 0.000000 [THz] = -0.000003 [cm-1] omega(56) = 0.000000 [THz] = -0.000003 [cm-1] omega(57) = 0.000000 [THz] = -0.000002 [cm-1] omega(58) = 0.000000 [THz] = -0.000002 [cm-1] omega(59) = 0.000000 [THz] = -0.000002 [cm-1] omega(60) = 0.000000 [THz] = -0.000002 [cm-1] omega(61) = 0.000000 [THz] = -0.000002 [cm-1] omega(62) = 0.000000 [THz] = -0.000002 [cm-1] omega(63) = 0.000000 [THz] = -0.000002 [cm-1] omega(64) = 0.000000 [THz] = -0.000002 [cm-1] omega(65) = 0.000000 [THz] = -0.000002 [cm-1] omega(66) = 0.000000 [THz] = -0.000002 [cm-1] omega(67) = 0.000000 [THz] = -0.000002 [cm-1] omega(68) = 0.000000 [THz] = -0.000002 [cm-1] omega(69) = 0.000000 [THz] = -0.000002 [cm-1] omega(70) = 0.000000 [THz] = -0.000002 [cm-1] omega(71) = 0.000000 [THz] = -0.000002 [cm-1] omega(72) = 0.000000 [THz] = -0.000002 [cm-1] omega(73) = 0.000000 [THz] = -0.000002 [cm-1] omega(74) = 0.000000 [THz] = -0.000001 [cm-1] omega(75) = 0.000000 [THz] = -0.000001 [cm-1] omega(76) = 0.000000 [THz] = -0.000001 [cm-1] omega(77) = 0.000000 [THz] = -0.000001 [cm-1] omega(78) = 0.000000 [THz] = -0.000001 [cm-1] omega(79) = 0.000000 [THz] = -0.000001 [cm-1] omega(80) = 0.000000 [THz] = -0.000001 [cm-1] omega(81) = 0.000000 [THz] = -0.000001 [cm-1] omega(82) = 0.000000 [THz] = -0.000001 [cm-1] omega(83) = 0.000000 [THz] = -0.000001 [cm-1] omega(84) = 0.000000 [THz] = -0.000001 [cm-1] omega(85) = 0.000000 [THz] = -0.000001 [cm-1] omega(86) = 0.000000 [THz] = -0.000001 [cm-1] omega(87) = 0.000000 [THz] = -0.000001 [cm-1] omega(88) = 0.000000 [THz] = -0.000001 [cm-1] omega(89) = 0.000000 [THz] = -0.000001 [cm-1] omega(90) = 0.000000 [THz] = -0.000001 [cm-1] omega(91) = 0.000000 [THz] = -0.000001 [cm-1] omega(92) = 0.000000 [THz] = -0.000001 [cm-1] omega(93) = 0.000000 [THz] = -0.000001 [cm-1] omega(94) = 0.000000 [THz] = -0.000001 [cm-1] omega(95) = 0.000000 [THz] = -0.000001 [cm-1] omega(96) = 0.000000 [THz] = -0.000001 [cm-1] omega(97) = 0.000000 [THz] = -0.000001 [cm-1] omega(98) = 0.000000 [THz] = -0.000001 [cm-1] omega(99) = 0.000000 [THz] = -0.000001 [cm-1] omega(**) = 0.000000 [THz] = -0.000001 [cm-1] omega(**) = 0.000000 [THz] = -0.000001 [cm-1] omega(**) = 0.000000 [THz] = -0.000001 [cm-1] omega(**) = 0.000000 [THz] = -0.000001 [cm-1] omega(**) = 0.000000 [THz] = -0.000001 [cm-1] omega(**) = 0.000000 [THz] = -0.000001 [cm-1] omega(**) = 0.000000 [THz] = -0.000001 [cm-1] omega(**) = 0.000000 [THz] = -0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000002 [cm-1] omega(**) = 0.000000 [THz] = 0.000003 [cm-1] omega(**) = 0.000000 [THz] = 0.000003 [cm-1] omega(**) = 0.000000 [THz] = 0.000003 [cm-1] omega(**) = 0.000000 [THz] = 0.000003 [cm-1] omega(**) = 0.000000 [THz] = 0.000003 [cm-1] omega(**) = 0.000000 [THz] = 0.000003 [cm-1] omega(**) = 0.000000 [THz] = 0.000003 [cm-1] omega(**) = 0.000000 [THz] = 0.000004 [cm-1] omega(**) = 0.000000 [THz] = 0.000004 [cm-1] omega(**) = 0.000000 [THz] = 0.000005 [cm-1] omega(**) = 0.000000 [THz] = 0.000006 [cm-1] omega(**) = 0.000000 [THz] = 0.000006 [cm-1] omega(**) = 0.000000 [THz] = 0.000007 [cm-1] omega(**) = 0.000000 [THz] = 0.000008 [cm-1] omega(**) = 0.000000 [THz] = 0.000012 [cm-1] omega(**) = 0.000000 [THz] = 0.000014 [cm-1] omega(**) = 0.000000 [THz] = 0.000016 [cm-1] omega(**) = 0.349073 [THz] = 11.643820 [cm-1] omega(**) = 0.846294 [THz] = 28.229335 [cm-1] omega(**) = 1.677969 [THz] = 55.971025 [cm-1] omega(**) = 1.847750 [THz] = 61.634294 [cm-1] omega(**) = 2.327226 [THz] = 77.627906 [cm-1] omega(**) = 2.440583 [THz] = 81.409080 [cm-1] omega(**) = 2.962961 [THz] = 98.833731 [cm-1] omega(**) = 3.184766 [THz] = 106.232346 [cm-1] omega(**) = 3.541830 [THz] = 118.142737 [cm-1] omega(**) = 4.513114 [THz] = 150.541276 [cm-1] omega(**) = 5.730482 [THz] = 191.148317 [cm-1] omega(**) = 6.170876 [THz] = 205.838252 [cm-1] omega(**) = 6.784044 [THz] = 226.291355 [cm-1] omega(**) = 8.757929 [THz] = 292.133075 [cm-1] omega(**) = 10.565997 [THz] = 352.443738 [cm-1] omega(**) = 11.596867 [THz] = 386.829852 [cm-1] omega(**) = 12.069464 [THz] = 402.593989 [cm-1] omega(**) = 13.832737 [THz] = 461.410432 [cm-1] omega(**) = 15.373448 [THz] = 512.803022 [cm-1] omega(**) = 18.215329 [THz] = 607.597962 [cm-1] omega(**) = 19.409819 [THz] = 647.441856 [cm-1] omega(**) = 19.999488 [THz] = 667.111110 [cm-1] omega(**) = 20.327335 [THz] = 678.046898 [cm-1] omega(**) = 20.627315 [THz] = 688.053152 [cm-1] omega(**) = 20.828077 [THz] = 694.749877 [cm-1] omega(**) = 21.485184 [THz] = 716.668582 [cm-1] omega(**) = 24.863712 [THz] = 829.364166 [cm-1] omega(**) = 25.862846 [THz] = 862.691688 [cm-1] omega(**) = 35.685755 [THz] = 1190.348654 [cm-1] omega(**) = 37.366014 [THz] = 1246.396076 [cm-1] omega(**) = 37.586958 [THz] = 1253.765953 [cm-1] omega(**) = 39.677702 [THz] = 1323.505688 [cm-1] omega(**) = 39.997162 [THz] = 1334.161732 [cm-1] omega(**) = 44.128842 [THz] = 1471.979729 [cm-1] omega(**) = 47.370025 [THz] = 1580.093964 [cm-1] omega(**) = 50.318815 [THz] = 1678.454996 [cm-1] omega(**) = 53.010852 [THz] = 1768.251680 [cm-1] omega(**) = 112.433201 [THz] = 3750.367882 [cm-1] omega(**) = 115.002773 [THz] = 3836.079593 [cm-1] ************************************************************************** PHONON : 2d 12h 2m CPU 2d 12h56m WALL INITIALIZATION: phq_setup : 2.66s CPU 2.81s WALL ( 1 calls) phq_init : 20134.73s CPU 20163.38s WALL ( 1 calls) phq_init : 20134.73s CPU 20163.38s WALL ( 1 calls) init_vloc : 0.46s CPU 0.47s WALL ( 1 calls) init_us_1 : 0.77s CPU 0.77s WALL ( 1 calls) newd : 13.86s CPU 13.87s WALL ( 1 calls) dvanqq : 10454.89s CPU 10458.05s WALL ( 1 calls) drho : 9555.09s CPU 9579.99s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 107.02s CPU 107.46s WALL ( 1 calls) phqscf : 195969.71s CPU 199167.17s WALL ( 1 calls) dynmatrix : 36.17s CPU 37.48s WALL ( 1 calls) phqscf : 195969.71s CPU 199167.17s WALL ( 1 calls) solve_linter : 195005.11s CPU 198160.13s WALL ( 39 calls) drhodv : 950.89s CPU 979.63s WALL ( 39 calls) dynmat0 : 107.02s CPU 107.46s WALL ( 1 calls) dynmat_us : 55.68s CPU 55.95s WALL ( 1 calls) d2ionq : 50.99s CPU 51.02s WALL ( 1 calls) dynmat_us : 55.68s CPU 55.95s WALL ( 1 calls) addusdynmat : 0.07s CPU 0.08s WALL ( 1 calls) phqscf : 195969.71s CPU 199167.17s WALL ( 1 calls) solve_linter : 195005.11s CPU 198160.13s WALL ( 39 calls) solve_linter : 195005.11s CPU 198160.13s WALL ( 39 calls) dvqpsi_us : 2834.18s CPU 2861.55s WALL ( 312 calls) ortho : 3308.11s CPU 3336.02s WALL ( 2736 calls) cgsolve : 160018.56s CPU 162329.01s WALL ( 2736 calls) incdrhoscf : 7862.50s CPU 8010.53s WALL ( 2736 calls) addusddens : 10530.26s CPU 10575.71s WALL ( 585 calls) vpsifft : 4170.00s CPU 4297.29s WALL ( 2424 calls) dv_of_drho : 369.67s CPU 372.32s WALL ( 342 calls) mix_pot : 44.87s CPU 74.07s WALL ( 342 calls) ef_shift : 49.78s CPU 68.64s WALL ( 381 calls) localdos : 1598.82s CPU 1619.44s WALL ( 39 calls) psymdvscf : 665.88s CPU 680.22s WALL ( 342 calls) newdq : 4508.07s CPU 4547.16s WALL ( 342 calls) adddvscf : 2972.43s CPU 2989.97s WALL ( 2424 calls) drhodvus : 86.36s CPU 167.61s WALL ( 39 calls) dvqpsi_us : 2834.18s CPU 2861.55s WALL ( 312 calls) dvqpsi_us_on : 2196.17s CPU 2210.52s WALL ( 312 calls) cgsolve : 160018.56s CPU 162329.01s WALL ( 2736 calls) ch_psi : 155535.10s CPU 157773.87s WALL ( 105277 calls) ch_psi : 155535.10s CPU 157773.87s WALL ( 105277 calls) h_psiq : 118840.83s CPU 120764.67s WALL ( 105277 calls) last : 36064.23s CPU 36376.15s WALL ( 105277 calls) h_psiq : 118840.83s CPU 120764.67s WALL ( 105277 calls) firstfft : 54142.85s CPU 54943.14s WALL ( 5145402 calls) secondfft : 26619.20s CPU 27411.29s WALL ( 5145402 calls) add_vuspsi : 9651.50s CPU 9717.22s WALL ( 105277 calls) incdrhoscf : 7862.50s CPU 8010.53s WALL ( 2736 calls) addusdbec : 2154.10s CPU 2168.20s WALL ( 4680 calls) drhodvus : 86.36s CPU 167.61s WALL ( 39 calls) General routines calbec : 37468.22s CPU 37841.70s WALL ( 219610 calls) fft : 727.16s CPU 733.64s WALL ( 12445 calls) ffts : 865.11s CPU 877.15s WALL ( 63797 calls) fftw : 78349.34s CPU 80136.06s WALL (12453929 calls) cinterpolate : 86.40s CPU 88.55s WALL ( 1932 calls) davcio : 1.30s CPU 327.83s WALL ( 25058 calls) write_rec : 88.02s CPU 164.17s WALL ( 381 calls)