Program PHONON v.4.3.2 starts on 8Jul2012 at 6:18:54 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 32 processors K-points division: npool = 8 R & G space division: proc/pool = 4 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input file Li.LDA-PW-paw.UPF: wavefunction(s) Xn Xn renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 3183 3183 838 300303 300303 40266 Max 3184 3184 839 300308 300308 40269 Sum 12735 12735 3353 1201227 1201227 161069 Check: negative/imaginary core charge= -0.000001 0.000000 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 15184.6007 (a.u.)^3 number of atoms/cell = 152 number of atomic types = 2 kinetic-energy cut-off = 70.0000 Ry charge density cut-off = 280.0000 Ry convergence threshold = 1.0E-13 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW NOGX NOGC ( 1 4 0 0 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) = ( 8.3429 0.0000 0.0000 ) a(2) = ( 0.0000 19.2241 0.0000 ) a(3) = ( 0.0000 0.0000 14.0295 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.1199 0.0000 0.0000 ) b(2) = ( 0.0000 0.0520 0.0000 ) b(3) = ( 0.0000 0.0000 0.0713 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Li 6.9140 tau( 1) = ( 2.88974 4.80602 2.23024 ) 2 Li 6.9140 tau( 2) = ( 3.22193 4.80602 5.16256 ) 3 Si 28.0860 tau( 3) = ( 3.04346 4.80602 7.99824 ) 4 Si 28.0860 tau( 4) = ( 3.08347 4.80602 10.36964 ) 5 Si 28.0860 tau( 5) = ( 0.96687 4.80602 6.84464 ) 6 Si 28.0860 tau( 6) = ( 5.14405 4.80602 6.90910 ) 7 Li 6.9140 tau( 7) = ( 1.03614 3.17440 4.77845 ) 8 Li 6.9140 tau( 8) = ( 5.25096 18.72314 0.91872 ) 9 Li 6.9140 tau( 9) = ( 3.07877 2.16815 10.33244 ) 10 Li 6.9140 tau(10) = ( 5.28130 19.12347 6.07709 ) 11 Li 6.9140 tau(11) = ( 5.24747 2.80221 5.07087 ) 12 Li 6.9140 tau(12) = ( 1.08089 0.61074 3.59071 ) 13 Li 6.9140 tau(13) = ( 7.16883 6.35140 7.42792 ) 14 Li 6.9140 tau(14) = ( 1.10351 5.97588 11.74375 ) 15 Li 6.9140 tau(15) = ( 3.25420 15.62262 2.19758 ) 16 Li 6.9140 tau(16) = ( 1.30382 2.16549 7.08857 ) 17 Li 6.9140 tau(17) = ( 4.19967 2.41220 7.39784 ) 18 Si 28.0860 tau(18) = ( 7.31551 7.04680 3.48571 ) 19 Si 28.0860 tau(19) = ( 7.46028 8.35122 5.43910 ) 20 Si 28.0860 tau(20) = ( 7.36814 10.60093 4.69129 ) 21 Si 28.0860 tau(21) = ( 7.33555 10.65270 2.35005 ) 22 Si 28.0860 tau(22) = ( 7.24815 8.43033 1.58738 ) 23 Li 6.9140 tau(23) = ( 1.28173 14.41807 9.24498 ) 24 Li 6.9140 tau(24) = ( 5.45320 14.41807 11.79925 ) 25 Li 6.9140 tau(25) = ( 7.06121 4.80602 4.78450 ) 26 Li 6.9140 tau(26) = ( 0.94955 14.41807 12.17731 ) 27 Li 6.9140 tau(27) = ( 5.12102 14.41807 8.86692 ) 28 Li 6.9140 tau(28) = ( 7.39340 4.80602 1.85218 ) 29 Si 28.0860 tau(29) = ( 1.12801 14.41807 0.98350 ) 30 Si 28.0860 tau(30) = ( 5.29949 14.41807 6.03124 ) 31 Si 28.0860 tau(31) = ( 7.21493 4.80602 13.04598 ) 32 Si 28.0860 tau(32) = ( 1.08800 14.41807 3.35489 ) 33 Si 28.0860 tau(33) = ( 5.25948 14.41807 3.65985 ) 34 Si 28.0860 tau(34) = ( 7.25494 4.80602 10.67459 ) 35 Si 28.0860 tau(35) = ( 3.20461 14.41807 13.85938 ) 36 Si 28.0860 tau(36) = ( 7.37608 14.41807 7.18484 ) 37 Si 28.0860 tau(37) = ( 5.13834 4.80602 0.17010 ) 38 Si 28.0860 tau(38) = ( 7.37037 14.41807 13.92384 ) 39 Si 28.0860 tau(39) = ( 3.19889 14.41807 7.12039 ) 40 Si 28.0860 tau(40) = ( 0.97258 4.80602 0.10565 ) 41 Li 6.9140 tau(41) = ( 3.13533 16.04969 11.79319 ) 42 Li 6.9140 tau(42) = ( 7.30681 12.78644 9.25103 ) 43 Li 6.9140 tau(43) = ( 5.20761 6.43764 2.23629 ) 44 Li 6.9140 tau(44) = ( 7.30681 16.04969 9.25103 ) 45 Li 6.9140 tau(45) = ( 5.20761 3.17440 2.23629 ) 46 Li 6.9140 tau(46) = ( 1.03614 6.43764 4.77845 ) 47 Li 6.9140 tau(47) = ( 3.13533 12.78644 11.79319 ) 48 Li 6.9140 tau(48) = ( 7.26346 0.50094 7.93346 ) 49 Li 6.9140 tau(49) = ( 3.09199 9.11110 13.11077 ) 50 Li 6.9140 tau(50) = ( 1.07949 10.11299 6.09602 ) 51 Li 6.9140 tau(51) = ( 3.09199 0.50094 13.11077 ) 52 Li 6.9140 tau(52) = ( 1.07949 18.72314 6.09602 ) 53 Li 6.9140 tau(53) = ( 5.25096 10.11299 0.91872 ) 54 Li 6.9140 tau(54) = ( 7.26346 9.11110 7.93346 ) 55 Li 6.9140 tau(55) = ( 1.09270 17.05594 3.31770 ) 56 Li 6.9140 tau(56) = ( 5.26417 11.78019 3.69704 ) 57 Li 6.9140 tau(57) = ( 7.25024 7.44389 10.71179 ) 58 Li 6.9140 tau(58) = ( 5.26417 17.05594 3.69704 ) 59 Li 6.9140 tau(59) = ( 7.25024 2.16815 10.71179 ) 60 Li 6.9140 tau(60) = ( 3.07877 7.44389 10.33244 ) 61 Li 6.9140 tau(61) = ( 1.09270 11.78019 3.31770 ) 62 Li 6.9140 tau(62) = ( 7.23311 0.10062 13.09183 ) 63 Li 6.9140 tau(63) = ( 3.06164 9.51142 7.95239 ) 64 Li 6.9140 tau(64) = ( 1.10983 9.71266 0.93765 ) 65 Li 6.9140 tau(65) = ( 3.06164 0.10062 7.95239 ) 66 Li 6.9140 tau(66) = ( 1.10983 19.12347 0.93765 ) 67 Li 6.9140 tau(67) = ( 5.28130 9.71266 6.07709 ) 68 Li 6.9140 tau(68) = ( 7.23311 9.51142 13.09183 ) 69 Li 6.9140 tau(69) = ( 7.26694 16.42187 12.08561 ) 70 Li 6.9140 tau(70) = ( 3.09547 12.41426 8.95861 ) 71 Li 6.9140 tau(71) = ( 1.07600 6.80983 1.94387 ) 72 Li 6.9140 tau(72) = ( 3.09547 16.42187 8.95861 ) 73 Li 6.9140 tau(73) = ( 1.07600 2.80221 1.94387 ) 74 Li 6.9140 tau(74) = ( 5.24747 6.80983 5.07087 ) 75 Li 6.9140 tau(75) = ( 7.26694 12.41426 12.08561 ) 76 Li 6.9140 tau(76) = ( 3.09058 18.61335 10.60545 ) 77 Li 6.9140 tau(77) = ( 7.26205 10.22278 10.43878 ) 78 Li 6.9140 tau(78) = ( 5.25236 9.00131 3.42404 ) 79 Li 6.9140 tau(79) = ( 7.26205 18.61335 10.43878 ) 80 Li 6.9140 tau(80) = ( 5.25236 0.61074 3.42404 ) 81 Li 6.9140 tau(81) = ( 1.08089 9.00131 3.59071 ) 82 Li 6.9140 tau(82) = ( 3.09058 10.22278 10.60545 ) 83 Li 6.9140 tau(83) = ( 5.34559 12.87269 0.41318 ) 84 Li 6.9140 tau(84) = ( 1.17412 15.96344 6.60156 ) 85 Li 6.9140 tau(85) = ( 2.99735 3.26065 13.61630 ) 86 Li 6.9140 tau(86) = ( 1.17412 12.87269 6.60156 ) 87 Li 6.9140 tau(87) = ( 2.99735 6.35140 13.61630 ) 88 Li 6.9140 tau(88) = ( 7.16883 3.26065 7.42792 ) 89 Li 6.9140 tau(89) = ( 5.34559 15.96344 0.41318 ) 90 Li 6.9140 tau(90) = ( 3.06797 13.24821 4.72901 ) 91 Li 6.9140 tau(91) = ( 7.23944 15.58792 2.28573 ) 92 Li 6.9140 tau(92) = ( 5.27498 3.63616 9.30048 ) 93 Li 6.9140 tau(93) = ( 7.23944 13.24821 2.28573 ) 94 Li 6.9140 tau(94) = ( 5.27498 5.97588 9.30048 ) 95 Li 6.9140 tau(95) = ( 1.10351 3.63616 11.74375 ) 96 Li 6.9140 tau(96) = ( 3.06797 15.58792 4.72901 ) 97 Li 6.9140 tau(97) = ( 0.91728 3.60146 9.21232 ) 98 Li 6.9140 tau(98) = ( 5.08875 6.01058 11.83190 ) 99 Li 6.9140 tau(99) = ( 7.42567 13.21351 4.81716 ) ** Li 6.9140 tau(**) = ( 5.08875 3.60146 11.83190 ) ** Li 6.9140 tau(**) = ( 7.42567 15.62262 4.81716 ) ** Li 6.9140 tau(**) = ( 3.25420 13.21351 2.19758 ) ** Li 6.9140 tau(**) = ( 0.91728 6.01058 9.21232 ) ** Li 6.9140 tau(**) = ( 2.86765 17.05860 0.07383 ) ** Li 6.9140 tau(**) = ( 7.03912 11.77753 6.94091 ) ** Li 6.9140 tau(**) = ( 5.47529 7.44656 13.95565 ) ** Li 6.9140 tau(**) = ( 7.03912 17.05860 6.94091 ) ** Li 6.9140 tau(**) = ( 5.47529 2.16549 13.95565 ) ** Li 6.9140 tau(**) = ( 1.30382 7.44656 7.08857 ) ** Li 6.9140 tau(**) = ( 2.86765 11.77753 0.07383 ) ** Li 6.9140 tau(**) = ( 8.31475 16.81189 0.38310 ) ** Li 6.9140 tau(**) = ( 4.14328 12.02425 6.63164 ) ** Li 6.9140 tau(**) = ( 0.02820 7.19984 13.64639 ) ** Li 6.9140 tau(**) = ( 4.14328 16.81189 6.63164 ) ** Li 6.9140 tau(**) = ( 0.02820 2.41220 13.64639 ) ** Li 6.9140 tau(**) = ( 4.19967 7.19984 7.39784 ) ** Li 6.9140 tau(**) = ( 8.31475 12.02425 0.38310 ) ** Si 28.0860 tau(**) = ( 5.19891 12.17729 10.50045 ) ** Si 28.0860 tau(**) = ( 1.02743 16.65884 10.54377 ) ** Si 28.0860 tau(**) = ( 3.14404 2.56524 3.52903 ) ** Si 28.0860 tau(**) = ( 1.02743 12.17729 10.54377 ) ** Si 28.0860 tau(**) = ( 3.14404 7.04680 3.52903 ) ** Si 28.0860 tau(**) = ( 7.31551 2.56524 3.48571 ) ** Si 28.0860 tau(**) = ( 5.19891 16.65884 10.50045 ) ** Si 28.0860 tau(**) = ( 5.05413 10.87287 12.45384 ) ** Si 28.0860 tau(**) = ( 0.88266 17.96327 8.59038 ) ** Si 28.0860 tau(**) = ( 3.28881 1.26082 1.57564 ) ** Si 28.0860 tau(**) = ( 0.88266 10.87287 8.59038 ) ** Si 28.0860 tau(**) = ( 3.28881 8.35122 1.57564 ) ** Si 28.0860 tau(**) = ( 7.46028 1.26082 5.43910 ) ** Si 28.0860 tau(**) = ( 5.05413 17.96327 12.45384 ) ** Si 28.0860 tau(**) = ( 5.14627 8.62316 11.70603 ) ** Si 28.0860 tau(**) = ( 0.97480 0.98889 9.33820 ) ** Si 28.0860 tau(**) = ( 3.19667 18.23520 2.32346 ) ** Si 28.0860 tau(**) = ( 0.97480 8.62316 9.33820 ) ** Si 28.0860 tau(**) = ( 3.19667 10.60093 2.32346 ) ** Si 28.0860 tau(**) = ( 7.36814 18.23520 4.69129 ) ** Si 28.0860 tau(**) = ( 5.14627 0.98889 11.70603 ) ** Si 28.0860 tau(**) = ( 5.17887 8.57138 9.36480 ) ** Si 28.0860 tau(**) = ( 1.00740 1.04066 11.67943 ) ** Si 28.0860 tau(**) = ( 3.16407 18.18343 4.66469 ) ** Si 28.0860 tau(**) = ( 1.00740 8.57138 11.67943 ) ** Si 28.0860 tau(**) = ( 3.16407 10.65270 4.66469 ) ** Si 28.0860 tau(**) = ( 7.33555 18.18343 2.35005 ) ** Si 28.0860 tau(**) = ( 5.17887 1.04066 9.36480 ) ** Si 28.0860 tau(**) = ( 5.26626 10.79376 8.60213 ) ** Si 28.0860 tau(**) = ( 1.09479 18.04238 12.44210 ) ** Si 28.0860 tau(**) = ( 3.07668 1.18171 5.42736 ) ** Si 28.0860 tau(**) = ( 1.09479 10.79376 12.44210 ) ** Si 28.0860 tau(**) = ( 3.07668 8.43033 5.42736 ) ** Si 28.0860 tau(**) = ( 7.24815 1.18171 1.58738 ) ** Si 28.0860 tau(**) = ( 5.26626 18.04238 8.60213 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 25.3277 ( 300308 G-vectors) FFT grid: ( 90,200,144) number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0010 PseudoPot. # 1 for Si read from file: /fastfs/grubert/Li12Si7.0.0.1.1.111/Li12Si7.0.0.1.save/Si.LDA-PW-paw.UPF MD5 check sum: 4e2545da80d24ad2731ce8cd57b61e28 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using ATOMPAW code Shape of augmentation charge: BESSEL Using radial grid of 2342 points, 2 beta functions with: l(1) = 0 l(2) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /fastfs/grubert/Li12Si7.0.0.1.1.111/Li12Si7.0.0.1.save/Li.LDA-PW-paw.UPF MD5 check sum: 5af63f1ec852d86f9b9901ff025030cb Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using ATOMPAW code Shape of augmentation charge: BESSEL Using radial grid of 2342 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 451 irreducible representations Representation 1 1 modes -A_g Done Representation 2 1 modes -A_g Done Representation 3 1 modes -A_g Done Representation 4 1 modes -A_g Done Representation 5 1 modes -A_g Done Representation 6 1 modes -A_g Done Representation 7 1 modes -A_g Done Representation 8 1 modes -A_g Done Representation 9 1 modes -A_g Done Representation 10 1 modes -A_g Done Representation 11 1 modes -A_g Done Representation 12 1 modes -A_g Done Representation 13 1 modes -A_g Done Representation 14 1 modes -A_g Done Representation 15 1 modes -A_g Done Representation 16 1 modes -A_g Done Representation 17 1 modes -A_g Done Representation 18 1 modes -A_g Done Representation 19 1 modes -A_g Done Representation 20 1 modes -A_g Done Representation 21 1 modes -A_g Done Representation 22 1 modes -A_g Done Representation 23 1 modes -A_g Done Representation 24 1 modes -A_g Done Representation 25 1 modes -A_g Done Representation 26 1 modes -A_g Done Representation 27 1 modes -A_g Done Representation 28 1 modes -A_g Done Representation 29 1 modes -A_g Done Representation 30 1 modes -A_g Done Representation 31 1 modes -A_g Done Representation 32 1 modes -A_g Done Representation 33 1 modes -A_g Done Representation 34 1 modes -A_g Done Representation 35 1 modes -A_g Done Representation 36 1 modes -A_g Done Representation 37 1 modes -A_g Done Representation 38 1 modes -A_g Done Representation 39 1 modes -A_g Done Representation 40 1 modes -A_g Done Representation 41 1 modes -A_g Done Representation 42 1 modes -A_g Done Representation 43 1 modes -A_g Done Representation 44 1 modes -A_g Done Representation 45 1 modes -A_g Done Representation 46 1 modes -A_g Done Representation 47 2 modes -A_g Done Representation 48 1 modes -A_g Done Representation 49 1 modes -A_g Done Representation 50 1 modes -A_g Done Representation 51 1 modes -A_g Done Representation 52 1 modes -A_g Done Representation 53 1 modes -A_g Done Representation 54 1 modes -A_g Done Representation 55 1 modes -A_g Done Representation 56 1 modes -A_g Done Representation 57 1 modes -A_g Done Representation 58 1 modes -A_g Done Representation 59 1 modes -A_g Done Representation 60 1 modes -B_1g Done Representation 61 1 modes -B_1g Done Representation 62 1 modes -B_1g Done Representation 63 1 modes -B_1g Done Representation 64 1 modes -B_1g Done Representation 65 1 modes -B_1g Done Representation 66 1 modes -B_1g Done Representation 67 1 modes -B_1g Done Representation 68 1 modes -B_1g Done Representation 69 1 modes -B_1g Done Representation 70 1 modes -B_1g Done Representation 71 1 modes -B_1g Done Representation 72 1 modes -B_1g Done Representation 73 1 modes -B_1g Done Representation 74 1 modes -B_1g Done Representation 75 1 modes -B_1g Done Representation 76 1 modes -B_1g Done Representation 77 2 modes -B_1g Done Representation 78 1 modes -B_1g Done Representation 79 1 modes -B_1g Done Representation 80 1 modes -B_1g Done Representation 81 1 modes -B_1g Done Representation 82 1 modes -B_1g Done Representation 83 1 modes -B_1g Done Representation 84 1 modes -B_1g Done Representation 85 1 modes -B_1g Done Representation 86 1 modes -B_1g Done Representation 87 1 modes -B_1g Done Representation 88 1 modes -B_1g Done Representation 89 1 modes -B_1g Done Representation 90 1 modes -B_1g Done Representation 91 1 modes -B_1g Done Representation 92 1 modes -B_1g Done Representation 93 1 modes -B_1g Done Representation 94 1 modes -B_1g Done Representation 95 1 modes -B_1g Done Representation 96 1 modes -B_1g Done Representation 97 1 modes -B_1g Done Representation 98 1 modes -B_1g Done Representation 99 1 modes -B_1g Done Representation 100 1 modes -B_1g Done Representation 101 1 modes -B_1g Done Representation 102 1 modes -B_1g Done Representation 103 1 modes -B_1g Done Representation 104 1 modes -B_1g Done Representation 105 1 modes -B_1g Done Representation 106 1 modes -B_1g Not done in this run Representation 107 1 modes -B_1g Not done in this run Representation 108 1 modes -B_1g Not done in this run Representation 109 1 modes -B_1g Done Representation 110 1 modes -B_1g Not done in this run Representation 111 1 modes -B_1g To be done Representation 112 1 modes -B_1g Done Representation 113 1 modes -B_2g Done Representation 114 1 modes -B_2g Not done in this run Representation 115 2 modes -B_2g Not done in this run Representation 116 1 modes -B_2g Not done in this run Representation 117 1 modes -B_2g Done Representation 118 1 modes -B_2g Not done in this run Representation 119 1 modes -B_2g Not done in this run Representation 120 1 modes -B_2g Done Representation 121 1 modes -B_2g Not done in this run Representation 122 1 modes -B_2g Not done in this run Representation 123 1 modes -B_2g Not done in this run Representation 124 1 modes -B_2g Not done in this run Representation 125 1 modes -B_2g Done Representation 126 1 modes -B_2g Not done in this run Representation 127 1 modes -B_2g Done Representation 128 1 modes -B_2g Done Representation 129 1 modes -B_2g Not done in this run Representation 130 1 modes -B_2g Done Representation 131 1 modes -B_2g Not done in this run Representation 132 1 modes -B_2g Not done in this run Representation 133 1 modes -B_2g Not done in this run Representation 134 1 modes -B_2g Done Representation 135 1 modes -B_2g Not done in this run Representation 136 1 modes -B_2g Not done in this run Representation 137 1 modes -B_2g Done Representation 138 1 modes -B_2g Done Representation 139 1 modes -B_2g Done Representation 140 1 modes -B_2g Not done in this run Representation 141 1 modes -B_2g Not done in this run Representation 142 1 modes -B_2g Not done in this run Representation 143 1 modes -B_2g Not done in this run Representation 144 1 modes -B_2g Done Representation 145 1 modes -B_2g Not done in this run Representation 146 1 modes -B_2g Not done in this run Representation 147 1 modes -B_2g Not done in this run Representation 148 1 modes -B_2g Not done in this run Representation 149 1 modes -B_2g Not done in this run Representation 150 1 modes -B_2g Done Representation 151 1 modes -B_2g Not done in this run Representation 152 1 modes -B_2g Not done in this run Representation 153 1 modes -B_2g Not done in this run Representation 154 1 modes -B_2g Not done in this run Representation 155 1 modes -B_2g Not done in this run Representation 156 1 modes -B_2g Not done in this run Representation 157 1 modes -B_2g Not done in this run Representation 158 1 modes -B_2g Not done in this run Representation 159 1 modes -B_2g Not done in this run Representation 160 1 modes -B_2g Not done in this run Representation 161 1 modes -B_2g Not done in this run Representation 162 1 modes -B_2g Done Representation 163 1 modes -B_2g Done Representation 164 1 modes -B_2g Not done in this run Representation 165 1 modes -B_2g Done Representation 166 1 modes -B_2g Done Representation 167 1 modes -B_2g Not done in this run Representation 168 1 modes -B_2g Not done in this run Representation 169 1 modes -B_2g Done Representation 170 1 modes -B_2g Done Representation 171 1 modes -B_2g Done Representation 172 1 modes -B_3g Done Representation 173 1 modes -B_3g Done Representation 174 1 modes -B_3g Not done in this run Representation 175 1 modes -B_3g Not done in this run Representation 176 1 modes -B_3g Not done in this run Representation 177 1 modes -B_3g Done Representation 178 1 modes -B_3g Not done in this run Representation 179 1 modes -B_3g Done Representation 180 1 modes -B_3g Not done in this run Representation 181 1 modes -B_3g Done Representation 182 1 modes -B_3g Done Representation 183 1 modes -B_3g Done Representation 184 1 modes -B_3g Done Representation 185 1 modes -B_3g Done Representation 186 1 modes -B_3g Done Representation 187 1 modes -B_3g Done Representation 188 1 modes -B_3g Done Representation 189 1 modes -B_3g Done Representation 190 1 modes -B_3g Done Representation 191 1 modes -B_3g Not done in this run Representation 192 1 modes -B_3g Done Representation 193 1 modes -B_3g Not done in this run Representation 194 1 modes -B_3g Not done in this run Representation 195 1 modes -B_3g Done Representation 196 1 modes -B_3g Done Representation 197 1 modes -B_3g Done Representation 198 1 modes -B_3g Done Representation 199 1 modes -B_3g Done Representation 200 1 modes -B_3g Not done in this run Representation 201 1 modes -B_3g Not done in this run Representation 202 1 modes -B_3g Not done in this run Representation 203 1 modes -B_3g Not done in this run Representation 204 1 modes -B_3g Not done in this run Representation 205 1 modes -B_3g Not done in this run Representation 206 1 modes -B_3g Not done in this run Representation 207 1 modes -B_3g Not done in this run Representation 208 1 modes -B_3g Not done in this run Representation 209 1 modes -B_3g Not done in this run Representation 210 1 modes -B_3g Not done in this run Representation 211 1 modes -B_3g Not done in this run Representation 212 1 modes -B_3g Not done in this run Representation 213 1 modes -B_3g Not done in this run Representation 214 1 modes -B_3g Not done in this run Representation 215 1 modes -B_3g Not done in this run Representation 216 1 modes -B_3g Not done in this run Representation 217 1 modes -B_3g Not done in this run Representation 218 1 modes -B_3g Not done in this run Representation 219 1 modes -B_3g Not done in this run Representation 220 1 modes -B_3g Not done in this run Representation 221 1 modes -B_3g Not done in this run Representation 222 1 modes -B_3g Not done in this run Representation 223 1 modes -B_3g Not done in this run Representation 224 1 modes -B_3g Not done in this run Representation 225 1 modes -B_3g Not done in this run Representation 226 1 modes -A_u Not done in this run Representation 227 1 modes -A_u Not done in this run Representation 228 1 modes -A_u Not done in this run Representation 229 1 modes -A_u Not done in this run Representation 230 1 modes -A_u Not done in this run Representation 231 1 modes -A_u Not done in this run Representation 232 1 modes -A_u Not done in this run Representation 233 1 modes -A_u Not done in this run Representation 234 1 modes -A_u Not done in this run Representation 235 1 modes -A_u Not done in this run Representation 236 1 modes -A_u Not done in this run Representation 237 1 modes -A_u Not done in this run Representation 238 1 modes -A_u Not done in this run Representation 239 1 modes -A_u Not done in this run Representation 240 1 modes -A_u Not done in this run Representation 241 1 modes -A_u Not done in this run Representation 242 1 modes -A_u Not done in this run Representation 243 1 modes -A_u Not done in this run Representation 244 1 modes -A_u Not done in this run Representation 245 1 modes -A_u Not done in this run Representation 246 1 modes -A_u Not done in this run Representation 247 1 modes -A_u Not done in this run Representation 248 1 modes -A_u Not done in this run Representation 249 1 modes -A_u Not done in this run Representation 250 1 modes -A_u Not done in this run Representation 251 1 modes -A_u Not done in this run Representation 252 1 modes -A_u Not done in this run Representation 253 1 modes -A_u Not done in this run Representation 254 1 modes -A_u Not done in this run Representation 255 1 modes -A_u Not done in this run Representation 256 1 modes -A_u Not done in this run Representation 257 1 modes -A_u Not done in this run Representation 258 1 modes -A_u Not done in this run Representation 259 1 modes -A_u Not done in this run Representation 260 1 modes -A_u Not done in this run Representation 261 1 modes -A_u Not done in this run Representation 262 1 modes -A_u Not done in this run Representation 263 1 modes -A_u Not done in this run Representation 264 1 modes -A_u Not done in this run Representation 265 1 modes -A_u Not done in this run Representation 266 1 modes -A_u Not done in this run Representation 267 1 modes -A_u Not done in this run Representation 268 1 modes -A_u Not done in this run Representation 269 1 modes -A_u Not done in this run Representation 270 1 modes -A_u Not done in this run Representation 271 1 modes -A_u Not done in this run Representation 272 1 modes -A_u Not done in this run Representation 273 1 modes -A_u Not done in this run Representation 274 1 modes -A_u Not done in this run Representation 275 1 modes -A_u Not done in this run Representation 276 1 modes -A_u Not done in this run Representation 277 1 modes -A_u Not done in this run Representation 278 1 modes -A_u Not done in this run Representation 279 1 modes -A_u Not done in this run Representation 280 1 modes -B_1u Not done in this run Representation 281 1 modes -B_1u Not done in this run Representation 282 1 modes -B_1u Not done in this run Representation 283 1 modes -B_1u Not done in this run Representation 284 1 modes -B_1u Not done in this run Representation 285 1 modes -B_1u Not done in this run Representation 286 1 modes -B_1u Not done in this run Representation 287 1 modes -B_1u Not done in this run Representation 288 1 modes -B_1u Not done in this run Representation 289 1 modes -B_1u Not done in this run Representation 290 1 modes -B_1u Not done in this run Representation 291 1 modes -B_1u Not done in this run Representation 292 1 modes -B_1u Not done in this run Representation 293 1 modes -B_1u Not done in this run Representation 294 1 modes -B_1u Not done in this run Representation 295 1 modes -B_1u Not done in this run Representation 296 1 modes -B_1u Not done in this run Representation 297 1 modes -B_1u Not done in this run Representation 298 1 modes -B_1u Not done in this run Representation 299 1 modes -B_1u Not done in this run Representation 300 1 modes -B_1u Not done in this run Representation 301 1 modes -B_1u Not done in this run Representation 302 1 modes -B_1u Not done in this run Representation 303 1 modes -B_1u Not done in this run Representation 304 1 modes -B_1g Not done in this run Representation 305 1 modes -B_1u Not done in this run Representation 306 1 modes -B_1u Not done in this run Representation 307 1 modes -B_1u Not done in this run Representation 308 1 modes -B_1u Not done in this run Representation 309 1 modes -B_1u Not done in this run Representation 310 1 modes -B_1u Not done in this run Representation 311 1 modes -B_1u Not done in this run Representation 312 1 modes -B_1u Not done in this run Representation 313 1 modes -B_1u Not done in this run Representation 314 1 modes -B_1u Not done in this run Representation 315 1 modes -B_1u Not done in this run Representation 316 1 modes -B_1u Not done in this run Representation 317 1 modes -B_1u Not done in this run Representation 318 1 modes -B_1u Not done in this run Representation 319 1 modes -B_1u Not done in this run Representation 320 1 modes -B_1u Not done in this run Representation 321 1 modes -B_1u Not done in this run Representation 322 1 modes -B_1u Not done in this run Representation 323 1 modes -B_1u Not done in this run Representation 324 1 modes -B_1u Not done in this run Representation 325 1 modes -B_1u Not done in this run Representation 326 1 modes -B_1u Not done in this run Representation 327 1 modes -B_1u Not done in this run Representation 328 1 modes -B_1u Not done in this run Representation 329 1 modes -B_1u Not done in this run Representation 330 1 modes -B_1u Not done in this run Representation 331 1 modes -B_1u Not done in this run Representation 332 1 modes -B_1u Not done in this run Representation 333 1 modes -B_1u Not done in this run Representation 334 1 modes -B_1u Not done in this run Representation 335 1 modes -B_1u Not done in this run Representation 336 1 modes -B_1u Not done in this run Representation 337 1 modes -B_1u Not done in this run Representation 338 1 modes -B_1u Not done in this run Representation 339 1 modes -B_1u Not done in this run Representation 340 1 modes -B_2u Not done in this run Representation 341 1 modes -B_2u Not done in this run Representation 342 1 modes -B_2u Not done in this run Representation 343 1 modes -B_2u Not done in this run Representation 344 1 modes -B_2u Not done in this run Representation 345 1 modes -B_2u Not done in this run Representation 346 1 modes -B_2u Not done in this run Representation 347 1 modes -B_2u Not done in this run Representation 348 1 modes -B_2u Not done in this run Representation 349 1 modes -B_2u Not done in this run Representation 350 1 modes -B_2u Not done in this run Representation 351 1 modes -B_2u Not done in this run Representation 352 1 modes -B_2u Not done in this run Representation 353 1 modes -B_2u Not done in this run Representation 354 1 modes -B_2u Not done in this run Representation 355 1 modes -B_2u Not done in this run Representation 356 1 modes -B_2u Not done in this run Representation 357 1 modes -B_2u Not done in this run Representation 358 1 modes -B_2u Not done in this run Representation 359 1 modes -B_2u Not done in this run Representation 360 1 modes -B_2u Not done in this run Representation 361 1 modes -B_2u Not done in this run Representation 362 1 modes -B_2u Not done in this run Representation 363 2 modes -B_2u Not done in this run Representation 364 1 modes -B_2u Not done in this run Representation 365 1 modes -B_2u Not done in this run Representation 366 1 modes -B_2u Not done in this run Representation 367 1 modes -B_2u Not done in this run Representation 368 1 modes -B_2u Not done in this run Representation 369 1 modes -B_2u Not done in this run Representation 370 1 modes -B_2u Not done in this run Representation 371 1 modes -B_2u Not done in this run Representation 372 1 modes -B_2u Not done in this run Representation 373 1 modes -B_2u Not done in this run Representation 374 1 modes -B_2u Not done in this run Representation 375 1 modes -B_2u Not done in this run Representation 376 1 modes -B_2u Not done in this run Representation 377 1 modes -B_2u Not done in this run Representation 378 1 modes -B_2u Not done in this run Representation 379 1 modes -B_2u Not done in this run Representation 380 1 modes -B_2u Not done in this run Representation 381 1 modes -A_g Not done in this run Representation 382 1 modes -B_2u Not done in this run Representation 383 1 modes -B_2u Not done in this run Representation 384 1 modes -B_2u Not done in this run Representation 385 1 modes -B_2u Not done in this run Representation 386 2 modes -B_2u Not done in this run Representation 387 1 modes -B_2u Not done in this run Representation 388 1 modes -B_2u Not done in this run Representation 389 1 modes -B_2u Not done in this run Representation 390 1 modes -B_2u Not done in this run Representation 391 1 modes -B_2u Not done in this run Representation 392 1 modes -B_3u Not done in this run Representation 393 1 modes -B_3u Not done in this run Representation 394 1 modes -B_3u Not done in this run Representation 395 1 modes -B_3u Not done in this run Representation 396 1 modes -B_2g Not done in this run Representation 397 1 modes -B_3u Not done in this run Representation 398 1 modes -B_3u Not done in this run Representation 399 1 modes -B_3u Not done in this run Representation 400 1 modes -B_3u Not done in this run Representation 401 1 modes -B_3u Not done in this run Representation 402 1 modes -B_3u Not done in this run Representation 403 1 modes -B_3u Not done in this run Representation 404 1 modes -B_3u Not done in this run Representation 405 1 modes -B_3u Not done in this run Representation 406 1 modes -B_3u Not done in this run Representation 407 1 modes -B_3u Not done in this run Representation 408 1 modes -B_3u Not done in this run Representation 409 1 modes -B_3u Not done in this run Representation 410 1 modes -B_3u Not done in this run Representation 411 1 modes -B_3u Not done in this run Representation 412 1 modes -B_3u Not done in this run Representation 413 1 modes -B_3u Not done in this run Representation 414 1 modes -B_3u Not done in this run Representation 415 1 modes -B_3u Not done in this run Representation 416 1 modes -B_3u Not done in this run Representation 417 1 modes -B_3u Not done in this run Representation 418 1 modes -B_2u Not done in this run Representation 419 1 modes -B_3u Not done in this run Representation 420 1 modes -B_3u Not done in this run Representation 421 1 modes -B_3u Not done in this run Representation 422 1 modes -B_3u Not done in this run Representation 423 1 modes -B_3u Not done in this run Representation 424 1 modes -B_3u Not done in this run Representation 425 1 modes -B_3u Not done in this run Representation 426 1 modes -B_3u Not done in this run Representation 427 1 modes -B_3u Not done in this run Representation 428 1 modes -B_3u Not done in this run Representation 429 1 modes -B_3u Not done in this run Representation 430 1 modes -B_3u Not done in this run Representation 431 1 modes -B_3u Not done in this run Representation 432 1 modes -B_3u Not done in this run Representation 433 1 modes -B_3u Not done in this run Representation 434 1 modes -B_3u Not done in this run Representation 435 1 modes -B_3u Not done in this run Representation 436 1 modes -B_3u Not done in this run Representation 437 1 modes -B_3u Not done in this run Representation 438 1 modes -B_3u Not done in this run Representation 439 1 modes -B_3u Not done in this run Representation 440 1 modes -B_3u Not done in this run Representation 441 1 modes -B_3u Not done in this run Representation 442 1 modes -B_3u Not done in this run Representation 443 1 modes -B_3u Not done in this run Representation 444 1 modes -B_3u Not done in this run Representation 445 1 modes -B_3u Not done in this run Representation 446 1 modes -B_3u Not done in this run Representation 447 1 modes -B_3u Not done in this run Representation 448 1 modes -B_3u Not done in this run Representation 449 1 modes -B_3u Not done in this run Representation 450 1 modes -B_3u Not done in this run Representation 451 1 modes -B_3u Not done in this run Compute atoms: 14, 90, 91, 92, 93, 94, 95, 96, PHONON : 2d 18h22m CPU 2d 21h55m WALL Representation #111 mode # 113 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.6462E-26 0.0000E+00 iter # 1 total cpu time :254557.6 secs av.it.: 2.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.652E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -0.4484E-43 iter # 2 total cpu time :265329.9 secs av.it.: 15.2 thresh= 0.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.790E-05 Pert. # 1: Fermi energy shift (Ry) = -0.4136E-24 0.1345E-42 iter # 3 total cpu time :271423.6 secs av.it.: 10.2 thresh= 0.281E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-08 Pert. # 1: Fermi energy shift (Ry) = -0.3231E-26 0.4484E-43 iter # 4 total cpu time :282237.0 secs av.it.: 16.0 thresh= 0.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-08 Pert. # 1: Fermi energy shift (Ry) = -0.2423E-26 0.4484E-43 iter # 5 total cpu time :290146.1 secs av.it.: 14.0 thresh= 0.469E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.928E-10 Pert. # 1: Fermi energy shift (Ry) = -0.9694E-26 -0.2803E-44 iter # 6 total cpu time :297895.9 secs av.it.: 14.5 thresh= 0.963E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.444E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3231E-26 -0.7006E-45 iter # 7 total cpu time :306648.0 secs av.it.: 15.3 thresh= 0.211E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.418E-12 Pert. # 1: Fermi energy shift (Ry) = -0.9694E-26 0.7006E-45 iter # 8 total cpu time :316170.7 secs av.it.: 16.0 thresh= 0.647E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.437E-12 Pert. # 1: Fermi energy shift (Ry) = -0.3231E-26 0.1752E-45 iter # 9 total cpu time :326919.4 secs av.it.: 14.4 thresh= 0.661E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.343E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 106 is not done PHONON : 3d 14h29m CPU 3d 19h33m WALL INITIALIZATION: phq_setup : 7.04s CPU 11.78s WALL ( 1 calls) phq_init : 237734.72s CPU 245713.81s WALL ( 1 calls) phq_init : 237734.72s CPU 245713.81s WALL ( 1 calls) set_drhoc : 34.00s CPU 34.02s WALL ( 1 calls) init_vloc : 8.60s CPU 8.62s WALL ( 1 calls) init_us_1 : 0.18s CPU 0.19s WALL ( 1 calls) newd : 24.37s CPU 24.65s WALL ( 1 calls) dvanqq : 96163.57s CPU 96268.23s WALL ( 1 calls) drho : 141299.46s CPU 148924.14s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 71499.28s CPU 76945.95s WALL ( 1 calls) dynmatrix : 870.39s CPU 892.25s WALL ( 1 calls) phqscf : 71499.28s CPU 76945.95s WALL ( 1 calls) solve_linter : 70962.84s CPU 76336.37s WALL ( 1 calls) drhodv : 528.98s CPU 572.17s WALL ( 1 calls) phqscf : 71499.28s CPU 76945.95s WALL ( 1 calls) solve_linter : 70962.84s CPU 76336.37s WALL ( 1 calls) solve_linter : 70962.84s CPU 76336.37s WALL ( 1 calls) dvqpsi_us : 173.02s CPU 247.93s WALL ( 2 calls) ortho : 1775.23s CPU 1776.65s WALL ( 18 calls) cgsolve : 56325.22s CPU 57838.61s WALL ( 18 calls) incdrhoscf : 1642.25s CPU 1754.05s WALL ( 18 calls) addusddens : 17480.88s CPU 17628.08s WALL ( 460 calls) vpsifft : 2224.79s CPU 2343.94s WALL ( 16 calls) dv_of_drho : 6.63s CPU 94.82s WALL ( 9 calls) mix_pot : 129.84s CPU 413.16s WALL ( 9 calls) ef_shift : 20.05s CPU 178.93s WALL ( 10 calls) localdos : 152.35s CPU 230.59s WALL ( 1 calls) psymdvscf : 19.23s CPU 20.21s WALL ( 9 calls) newdq : 226.91s CPU 228.16s WALL ( 9 calls) adddvscf : 1011.78s CPU 1012.41s WALL ( 16 calls) drhodvus : 161.46s CPU 934.83s WALL ( 1 calls) dvqpsi_us : 173.02s CPU 247.93s WALL ( 2 calls) dvqpsi_us_on : 89.52s CPU 148.89s WALL ( 2 calls) cgsolve : 56325.22s CPU 57838.61s WALL ( 18 calls) ch_psi : 52451.97s CPU 53955.63s WALL ( 747 calls) ch_psi : 52451.97s CPU 53955.63s WALL ( 747 calls) h_psiq : 27333.08s CPU 28770.44s WALL ( 747 calls) last : 25104.70s CPU 25122.99s WALL ( 747 calls) h_psiq : 27333.08s CPU 28770.44s WALL ( 747 calls) firstfft : 3736.21s CPU 4437.83s WALL ( 60826 calls) secondfft : 3778.55s CPU 4501.45s WALL ( 60826 calls) add_vuspsi : 4875.20s CPU 4877.51s WALL ( 747 calls) incdrhoscf : 1642.25s CPU 1754.05s WALL ( 18 calls) addusdbec : 43225.51s CPU 43298.14s WALL ( 930 calls) drhodvus : 161.46s CPU 934.83s WALL ( 1 calls) General routines calbec : 63704.47s CPU 63782.73s WALL ( 2460 calls) fft : 4591.98s CPU 4658.57s WALL ( 992 calls) ffts : 1431.68s CPU 1454.40s WALL ( 1424 calls) fftw : 45741.76s CPU 53420.46s WALL ( 373394 calls) davcio : 1.61s CPU 4758.98s WALL ( 1081 calls) write_rec : 14.80s CPU 196.29s WALL ( 10 calls)