Program PWSCF v.6.4.1 starts on 15Mar2021 at 1:44:36 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 40 processors MPI processes distributed on 4 nodes R & G space division: proc/nbgrp/npool/nimage = 40 Reading input from Al_pwscf.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation= XC_LDA_XC_KSDT ( 259 0 0 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 455 455 114 46519 46519 5814 Max 458 458 116 46534 46534 5822 Sum 18293 18293 4577 1861133 1861133 232653 bravais-lattice index = 0 lattice parameter (alat) = 23.9734 a.u. unit-cell volume = 13778.0861 (a.u.)^3 number of atoms/cell = 108 number of atomic types = 1 number of electrons = 324.00 number of Kohn-Sham states= 4500 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= XC_LDA_XC_KSDT ( 259 0 0 0 0 0 0) celldm(1)= 23.973400 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Al read from file: /home/mmm0873/pseudo/Al.upf MD5 check sum: ba9f5f198b9667a0d06c5b1d7daf412e Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1854 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 atomic species valence mass pseudopotential Al 3.00 26.98154 Al( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.8757857 0.9655974 0.0542662 ) 2 Al tau( 2) = ( 0.9534220 0.9310747 0.2262003 ) 3 Al tau( 3) = ( 0.1507714 0.2592874 0.0821759 ) 4 Al tau( 4) = ( 0.2391168 0.0549427 0.9702301 ) 5 Al tau( 5) = ( 0.2864811 0.7958008 0.0132565 ) 6 Al tau( 6) = ( 0.4554113 0.6970727 0.0636180 ) 7 Al tau( 7) = ( 0.3754415 0.9552290 0.0161215 ) 8 Al tau( 8) = ( 0.5680668 0.1041695 0.0982897 ) 9 Al tau( 9) = ( 0.6708090 0.1815284 0.9766772 ) 10 Al tau( 10) = ( 0.6540173 0.2146390 0.1595850 ) 11 Al tau( 11) = ( 0.5801953 0.0550190 0.3654192 ) 12 Al tau( 12) = ( 0.9207307 0.2369506 0.0045471 ) 13 Al tau( 13) = ( 0.9908914 0.4406676 0.7065747 ) 14 Al tau( 14) = ( 0.0976980 0.3931406 0.1340734 ) 15 Al tau( 15) = ( 0.1736459 0.5507929 0.1334887 ) 16 Al tau( 16) = ( 0.1885665 0.6576056 0.0736305 ) 17 Al tau( 17) = ( 0.4547272 0.4912360 0.9767241 ) 18 Al tau( 18) = ( 0.2886204 0.6157116 0.2377176 ) 19 Al tau( 19) = ( 0.7291617 0.4199442 0.0637047 ) 20 Al tau( 20) = ( 0.4617018 0.2556181 0.1648751 ) 21 Al tau( 21) = ( 0.5282738 0.3627809 0.8103241 ) 22 Al tau( 22) = ( 0.5409017 0.3887000 0.3044652 ) 23 Al tau( 23) = ( 0.9502174 0.3447287 0.1778138 ) 24 Al tau( 24) = ( 0.8114467 0.5322488 0.8593573 ) 25 Al tau( 25) = ( 0.0619526 0.8691536 0.2041427 ) 26 Al tau( 26) = ( 0.9810746 0.6025149 0.3419689 ) 27 Al tau( 27) = ( 0.1482778 0.5938382 0.3025064 ) 28 Al tau( 28) = ( 0.9950628 0.9126205 0.9432209 ) 29 Al tau( 29) = ( 0.0146525 0.7055570 0.9395651 ) 30 Al tau( 30) = ( 0.4709144 0.7495006 0.2913986 ) 31 Al tau( 31) = ( 0.5591335 0.6434863 0.0496524 ) 32 Al tau( 32) = ( 0.2868523 0.4696977 0.2740192 ) 33 Al tau( 33) = ( 0.6679190 0.8205817 0.8326502 ) 34 Al tau( 34) = ( 0.6324691 0.7110868 0.9035697 ) 35 Al tau( 35) = ( 0.7603593 0.7678345 0.9541445 ) 36 Al tau( 36) = ( 0.9058688 0.6484979 0.1697957 ) 37 Al tau( 37) = ( 0.2326756 0.8908057 0.4072906 ) 38 Al tau( 38) = ( 0.3797188 0.1485350 0.7822246 ) 39 Al tau( 39) = ( 0.0753077 0.1331371 0.5668585 ) 40 Al tau( 40) = ( 0.2645072 0.2543680 0.1300150 ) 41 Al tau( 41) = ( 0.5672480 0.0811940 0.2556621 ) 42 Al tau( 42) = ( 0.4315746 0.0638407 0.5055694 ) 43 Al tau( 43) = ( 0.2641828 0.9956161 0.4450930 ) 44 Al tau( 44) = ( 0.2741414 0.1098641 0.2791441 ) 45 Al tau( 45) = ( 0.7779066 0.9171043 0.2382828 ) 46 Al tau( 46) = ( 0.7356059 0.3843628 0.3474232 ) 47 Al tau( 47) = ( 0.7383032 0.8276945 0.4567343 ) 48 Al tau( 48) = ( 0.8921886 0.9958911 0.3647362 ) 49 Al tau( 49) = ( 0.0482572 0.2221376 0.1645181 ) 50 Al tau( 50) = ( 0.1248467 0.7067632 0.3972983 ) 51 Al tau( 51) = ( 0.2610482 0.1732288 0.3741733 ) 52 Al tau( 52) = ( 0.2211886 0.5395018 0.4940818 ) 53 Al tau( 53) = ( 0.3994649 0.4297658 0.3793025 ) 54 Al tau( 54) = ( 0.1223512 0.4716128 0.4392021 ) 55 Al tau( 55) = ( 0.8184529 0.4415615 0.7147670 ) 56 Al tau( 56) = ( 0.3305084 0.3313828 0.6964142 ) 57 Al tau( 57) = ( 0.5493315 0.3238484 0.5041110 ) 58 Al tau( 58) = ( 0.6809299 0.4770442 0.5112329 ) 59 Al tau( 59) = ( 0.9026149 0.4337433 0.4696757 ) 60 Al tau( 60) = ( 0.9909246 0.2656080 0.3742636 ) 61 Al tau( 61) = ( 0.8657480 0.6797101 0.4964028 ) 62 Al tau( 62) = ( 0.0541596 0.7512290 0.6277714 ) 63 Al tau( 63) = ( 0.4299113 0.6798370 0.6471302 ) 64 Al tau( 64) = ( 0.0275804 0.9039336 0.4722762 ) 65 Al tau( 65) = ( 0.1315572 0.0068736 0.1832706 ) 66 Al tau( 66) = ( 0.2063714 0.7805659 0.5237053 ) 67 Al tau( 67) = ( 0.5099683 0.6141129 0.5525427 ) 68 Al tau( 68) = ( 0.3068941 0.9558888 0.2060154 ) 69 Al tau( 69) = ( 0.7794364 0.5201768 0.2727506 ) 70 Al tau( 70) = ( 0.7233843 0.6640243 0.5158755 ) 71 Al tau( 71) = ( 0.6632498 0.6205748 0.2802675 ) 72 Al tau( 72) = ( 0.4876116 0.5919012 0.2638172 ) 73 Al tau( 73) = ( 0.0665994 0.2658273 0.8203006 ) 74 Al tau( 74) = ( 0.0175662 0.0500622 0.7482695 ) 75 Al tau( 75) = ( 0.1880000 0.0209585 0.7263703 ) 76 Al tau( 76) = ( 0.2329310 0.2692021 0.6142954 ) 77 Al tau( 77) = ( 0.3945032 0.8977558 0.7002154 ) 78 Al tau( 78) = ( 0.2711889 0.3035476 0.9886344 ) 79 Al tau( 79) = ( 0.3364519 0.0653649 0.6501690 ) 80 Al tau( 80) = ( 0.1066224 0.0698763 0.4260010 ) 81 Al tau( 81) = ( 0.6460524 0.9917696 0.5395487 ) 82 Al tau( 82) = ( 0.7960328 0.2698898 0.9981261 ) 83 Al tau( 83) = ( 0.5330717 0.0715212 0.9462274 ) 84 Al tau( 84) = ( 0.8509967 0.1931003 0.4518203 ) 85 Al tau( 85) = ( 0.8743993 0.6590007 0.9857866 ) 86 Al tau( 86) = ( 0.0527067 0.5656284 0.8408742 ) 87 Al tau( 87) = ( 0.4102162 0.3955201 0.8118121 ) 88 Al tau( 88) = ( 0.1696693 0.3061640 0.7307543 ) 89 Al tau( 89) = ( 0.5706248 0.3363062 0.9458082 ) 90 Al tau( 90) = ( 0.4293688 0.5650170 0.7549670 ) 91 Al tau( 91) = ( 0.5200472 0.3842594 0.5893832 ) 92 Al tau( 92) = ( 0.2218977 0.4850601 0.8410311 ) 93 Al tau( 93) = ( 0.8456727 0.2897170 0.6489153 ) 94 Al tau( 94) = ( 0.5718764 0.8282974 0.6103425 ) 95 Al tau( 95) = ( 0.8443818 0.0318072 0.8452243 ) 96 Al tau( 96) = ( 0.6233366 0.7050721 0.7375982 ) 97 Al tau( 97) = ( 0.1234834 0.4642306 0.6893897 ) 98 Al tau( 98) = ( 0.1243336 0.8538739 0.7462472 ) 99 Al tau( 99) = ( 0.9958298 0.6067533 0.6214887 ) 100 Al tau( 100) = ( 0.1887052 0.6646486 0.6087999 ) 101 Al tau( 101) = ( 0.3232433 0.6374030 0.9811059 ) 102 Al tau( 102) = ( 0.5116819 0.9436890 0.8614382 ) 103 Al tau( 103) = ( 0.3702340 0.7826546 0.7719716 ) 104 Al tau( 104) = ( 0.4451005 0.9056162 0.5966683 ) 105 Al tau( 105) = ( 0.8963851 0.7490397 0.6276416 ) 106 Al tau( 106) = ( 0.8743247 0.8969553 0.7043414 ) 107 Al tau( 107) = ( 0.9181058 0.4780669 0.0075512 ) 108 Al tau( 108) = ( 0.9545681 0.2100487 0.6112119 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Al tau( 1) = ( 0.8757857 0.9655974 0.0542662 ) 2 Al tau( 2) = ( 0.9534220 0.9310747 0.2262003 ) 3 Al tau( 3) = ( 0.1507714 0.2592874 0.0821759 ) 4 Al tau( 4) = ( 0.2391168 0.0549427 0.9702301 ) 5 Al tau( 5) = ( 0.2864811 0.7958008 0.0132565 ) 6 Al tau( 6) = ( 0.4554113 0.6970727 0.0636180 ) 7 Al tau( 7) = ( 0.3754415 0.9552290 0.0161215 ) 8 Al tau( 8) = ( 0.5680668 0.1041695 0.0982897 ) 9 Al tau( 9) = ( 0.6708090 0.1815284 0.9766772 ) 10 Al tau( 10) = ( 0.6540173 0.2146390 0.1595850 ) 11 Al tau( 11) = ( 0.5801953 0.0550190 0.3654192 ) 12 Al tau( 12) = ( 0.9207307 0.2369506 0.0045471 ) 13 Al tau( 13) = ( 0.9908914 0.4406676 0.7065747 ) 14 Al tau( 14) = ( 0.0976980 0.3931406 0.1340734 ) 15 Al tau( 15) = ( 0.1736459 0.5507929 0.1334887 ) 16 Al tau( 16) = ( 0.1885665 0.6576056 0.0736305 ) 17 Al tau( 17) = ( 0.4547272 0.4912360 0.9767241 ) 18 Al tau( 18) = ( 0.2886204 0.6157116 0.2377176 ) 19 Al tau( 19) = ( 0.7291617 0.4199442 0.0637047 ) 20 Al tau( 20) = ( 0.4617018 0.2556181 0.1648751 ) 21 Al tau( 21) = ( 0.5282738 0.3627809 0.8103241 ) 22 Al tau( 22) = ( 0.5409017 0.3887000 0.3044652 ) 23 Al tau( 23) = ( 0.9502174 0.3447287 0.1778138 ) 24 Al tau( 24) = ( 0.8114467 0.5322488 0.8593573 ) 25 Al tau( 25) = ( 0.0619526 0.8691536 0.2041427 ) 26 Al tau( 26) = ( 0.9810746 0.6025149 0.3419689 ) 27 Al tau( 27) = ( 0.1482778 0.5938382 0.3025064 ) 28 Al tau( 28) = ( 0.9950628 0.9126205 0.9432209 ) 29 Al tau( 29) = ( 0.0146525 0.7055570 0.9395651 ) 30 Al tau( 30) = ( 0.4709144 0.7495006 0.2913986 ) 31 Al tau( 31) = ( 0.5591335 0.6434863 0.0496524 ) 32 Al tau( 32) = ( 0.2868523 0.4696977 0.2740192 ) 33 Al tau( 33) = ( 0.6679190 0.8205817 0.8326502 ) 34 Al tau( 34) = ( 0.6324691 0.7110868 0.9035697 ) 35 Al tau( 35) = ( 0.7603593 0.7678345 0.9541445 ) 36 Al tau( 36) = ( 0.9058688 0.6484979 0.1697957 ) 37 Al tau( 37) = ( 0.2326756 0.8908057 0.4072906 ) 38 Al tau( 38) = ( 0.3797188 0.1485350 0.7822246 ) 39 Al tau( 39) = ( 0.0753077 0.1331371 0.5668585 ) 40 Al tau( 40) = ( 0.2645072 0.2543680 0.1300150 ) 41 Al tau( 41) = ( 0.5672480 0.0811940 0.2556621 ) 42 Al tau( 42) = ( 0.4315746 0.0638407 0.5055694 ) 43 Al tau( 43) = ( 0.2641828 0.9956161 0.4450930 ) 44 Al tau( 44) = ( 0.2741414 0.1098641 0.2791441 ) 45 Al tau( 45) = ( 0.7779066 0.9171043 0.2382828 ) 46 Al tau( 46) = ( 0.7356059 0.3843628 0.3474232 ) 47 Al tau( 47) = ( 0.7383032 0.8276945 0.4567343 ) 48 Al tau( 48) = ( 0.8921886 0.9958911 0.3647362 ) 49 Al tau( 49) = ( 0.0482572 0.2221376 0.1645181 ) 50 Al tau( 50) = ( 0.1248467 0.7067632 0.3972983 ) 51 Al tau( 51) = ( 0.2610482 0.1732288 0.3741733 ) 52 Al tau( 52) = ( 0.2211886 0.5395018 0.4940818 ) 53 Al tau( 53) = ( 0.3994649 0.4297658 0.3793025 ) 54 Al tau( 54) = ( 0.1223512 0.4716128 0.4392021 ) 55 Al tau( 55) = ( 0.8184529 0.4415615 0.7147670 ) 56 Al tau( 56) = ( 0.3305084 0.3313828 0.6964142 ) 57 Al tau( 57) = ( 0.5493315 0.3238484 0.5041110 ) 58 Al tau( 58) = ( 0.6809299 0.4770442 0.5112329 ) 59 Al tau( 59) = ( 0.9026149 0.4337433 0.4696757 ) 60 Al tau( 60) = ( 0.9909246 0.2656080 0.3742636 ) 61 Al tau( 61) = ( 0.8657480 0.6797101 0.4964028 ) 62 Al tau( 62) = ( 0.0541596 0.7512290 0.6277714 ) 63 Al tau( 63) = ( 0.4299113 0.6798370 0.6471302 ) 64 Al tau( 64) = ( 0.0275804 0.9039336 0.4722762 ) 65 Al tau( 65) = ( 0.1315572 0.0068736 0.1832706 ) 66 Al tau( 66) = ( 0.2063714 0.7805659 0.5237053 ) 67 Al tau( 67) = ( 0.5099683 0.6141129 0.5525427 ) 68 Al tau( 68) = ( 0.3068941 0.9558888 0.2060154 ) 69 Al tau( 69) = ( 0.7794364 0.5201768 0.2727506 ) 70 Al tau( 70) = ( 0.7233843 0.6640243 0.5158755 ) 71 Al tau( 71) = ( 0.6632498 0.6205748 0.2802675 ) 72 Al tau( 72) = ( 0.4876116 0.5919012 0.2638172 ) 73 Al tau( 73) = ( 0.0665994 0.2658273 0.8203006 ) 74 Al tau( 74) = ( 0.0175662 0.0500622 0.7482695 ) 75 Al tau( 75) = ( 0.1880000 0.0209585 0.7263703 ) 76 Al tau( 76) = ( 0.2329310 0.2692021 0.6142954 ) 77 Al tau( 77) = ( 0.3945032 0.8977558 0.7002154 ) 78 Al tau( 78) = ( 0.2711889 0.3035476 0.9886344 ) 79 Al tau( 79) = ( 0.3364519 0.0653649 0.6501690 ) 80 Al tau( 80) = ( 0.1066224 0.0698763 0.4260010 ) 81 Al tau( 81) = ( 0.6460524 0.9917696 0.5395487 ) 82 Al tau( 82) = ( 0.7960328 0.2698898 0.9981261 ) 83 Al tau( 83) = ( 0.5330717 0.0715212 0.9462274 ) 84 Al tau( 84) = ( 0.8509967 0.1931003 0.4518203 ) 85 Al tau( 85) = ( 0.8743993 0.6590007 0.9857866 ) 86 Al tau( 86) = ( 0.0527067 0.5656284 0.8408742 ) 87 Al tau( 87) = ( 0.4102162 0.3955201 0.8118121 ) 88 Al tau( 88) = ( 0.1696693 0.3061640 0.7307543 ) 89 Al tau( 89) = ( 0.5706248 0.3363062 0.9458082 ) 90 Al tau( 90) = ( 0.4293688 0.5650170 0.7549670 ) 91 Al tau( 91) = ( 0.5200472 0.3842594 0.5893832 ) 92 Al tau( 92) = ( 0.2218977 0.4850601 0.8410311 ) 93 Al tau( 93) = ( 0.8456727 0.2897170 0.6489153 ) 94 Al tau( 94) = ( 0.5718764 0.8282974 0.6103425 ) 95 Al tau( 95) = ( 0.8443818 0.0318072 0.8452243 ) 96 Al tau( 96) = ( 0.6233366 0.7050721 0.7375982 ) 97 Al tau( 97) = ( 0.1234834 0.4642306 0.6893897 ) 98 Al tau( 98) = ( 0.1243336 0.8538739 0.7462472 ) 99 Al tau( 99) = ( 0.9958298 0.6067533 0.6214887 ) 100 Al tau( 100) = ( 0.1887052 0.6646486 0.6087999 ) 101 Al tau( 101) = ( 0.3232433 0.6374030 0.9811059 ) 102 Al tau( 102) = ( 0.5116819 0.9436890 0.8614382 ) 103 Al tau( 103) = ( 0.3702340 0.7826546 0.7719716 ) 104 Al tau( 104) = ( 0.4451005 0.9056162 0.5966683 ) 105 Al tau( 105) = ( 0.8963851 0.7490397 0.6276416 ) 106 Al tau( 106) = ( 0.8743247 0.8969553 0.7043414 ) 107 Al tau( 107) = ( 0.9181058 0.4780669 0.0075512 ) 108 Al tau( 108) = ( 0.9545681 0.2100487 0.6112119 ) number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.6334 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 930567 G-vectors FFT dimensions: ( 160, 160, 160) Dynamical RAM for wfc: 199.68 MB Dynamical RAM for wfc (w. buffer): 199.68 MB Dynamical RAM for str. fact: 0.35 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 86.26 MB Dynamical RAM for qrad: 6.12 MB Dynamical RAM for rho,v,vnew: 3.41 MB Dynamical RAM for rhoin: 1.14 MB Dynamical RAM for rho*nmix: 5.68 MB Dynamical RAM for G-vectors: 1.51 MB Dynamical RAM for h,s,v(r/c): 7415.77 MB Dynamical RAM for : 66.74 MB Dynamical RAM for psi: 798.71 MB Dynamical RAM for hpsi: 798.71 MB Dynamical RAM for wfcinit/wfcrot: 862.87 MB Estimated static dynamical RAM per process > 308.76 MB Estimated max dynamical RAM per process > 9.17 GB Estimated total dynamical RAM > 366.75 GB Initial potential from superposition of free atoms starting charge 323.76321, renormalised to 324.00000 Starting wfcs are 432 randomized atomic wfcs + 4068 random wfcs total cpu time spent up to now is 44.2 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 5220.3 secs total energy = -784.19010293 Ry Harris-Foulkes estimate = -785.24944664 Ry estimated scf accuracy < 1.60159013 Ry iteration # 2 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 4.0 total cpu time spent up to now is 6785.3 secs total energy = -783.25142197 Ry Harris-Foulkes estimate = -785.86933436 Ry estimated scf accuracy < 8.00119411 Ry iteration # 3 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 4.0 total cpu time spent up to now is 8348.7 secs total energy = -784.16212597 Ry Harris-Foulkes estimate = -785.35085570 Ry estimated scf accuracy < 5.66942641 Ry iteration # 4 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 3.0 total cpu time spent up to now is 9476.1 secs total energy = -784.69372528 Ry Harris-Foulkes estimate = -784.93748992 Ry estimated scf accuracy < 0.87404203 Ry iteration # 5 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9892.1 secs total energy = -784.78726937 Ry Harris-Foulkes estimate = -784.84828560 Ry estimated scf accuracy < 0.18265916 Ry iteration # 6 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 3.0 total cpu time spent up to now is 11009.0 secs total energy = -784.80044590 Ry Harris-Foulkes estimate = -784.84514709 Ry estimated scf accuracy < 0.21935693 Ry iteration # 7 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 11426.0 secs total energy = -784.82172480 Ry Harris-Foulkes estimate = -784.82595944 Ry estimated scf accuracy < 0.01304430 Ry iteration # 8 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 6.0 total cpu time spent up to now is 13568.2 secs total energy = -784.82316106 Ry Harris-Foulkes estimate = -784.82479717 Ry estimated scf accuracy < 0.00528966 Ry iteration # 9 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 2.0 total cpu time spent up to now is 14333.6 secs total energy = -784.82364118 Ry Harris-Foulkes estimate = -784.82446129 Ry estimated scf accuracy < 0.00387673 Ry iteration # 10 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.0 total cpu time spent up to now is 14753.4 secs total energy = -784.82400650 Ry Harris-Foulkes estimate = -784.82417202 Ry estimated scf accuracy < 0.00061791 Ry iteration # 11 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 15174.6 secs total energy = -784.82407090 Ry Harris-Foulkes estimate = -784.82411825 Ry estimated scf accuracy < 0.00013350 Ry iteration # 12 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 15597.7 secs total energy = -784.82407883 Ry Harris-Foulkes estimate = -784.82411614 Ry estimated scf accuracy < 0.00018156 Ry iteration # 13 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 16019.7 secs total energy = -784.82409460 Ry Harris-Foulkes estimate = -784.82410141 Ry estimated scf accuracy < 0.00002236 Ry iteration # 14 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 16441.1 secs total energy = -784.82409552 Ry Harris-Foulkes estimate = -784.82410181 Ry estimated scf accuracy < 0.00003251 Ry iteration # 15 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 16858.1 secs total energy = -784.82409829 Ry Harris-Foulkes estimate = -784.82409930 Ry estimated scf accuracy < 0.00000323 Ry iteration # 16 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.96E-10, avg # of iterations = 1.0 total cpu time spent up to now is 17278.7 secs total energy = -784.82409847 Ry Harris-Foulkes estimate = -784.82409919 Ry estimated scf accuracy < 0.00000306 Ry iteration # 17 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 17699.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (116327 PWs) bands (ev): -6.9860 -6.5543 -6.4097 -6.1262 -6.0852 -5.7732 -5.4359 -5.3356 -5.0850 -5.0194 -4.6955 -4.5107 -4.2943 -4.2170 -4.1338 -4.0707 -3.9605 -3.8376 -3.6877 -3.4629 -3.3579 -3.1961 -2.9291 -2.8409 -2.7864 -2.6793 -2.6531 -2.5866 -2.2453 -2.1690 -2.1055 -2.0720 -1.9932 -1.9125 -1.8834 -1.7082 -1.5000 -1.3958 -1.3273 -1.2633 -1.1781 -1.1043 -1.0391 -0.9447 -0.9062 -0.8174 -0.7427 -0.7337 -0.5806 -0.4981 -0.4687 -0.3552 -0.3037 -0.2806 -0.0563 -0.0184 0.0293 0.1160 0.1773 0.2111 0.3590 0.4323 0.5192 0.5503 0.6069 0.7209 0.7930 0.8540 0.8849 0.9276 1.0204 1.0578 1.1427 1.1907 1.3259 1.3340 1.4135 1.4529 1.5062 1.5760 1.6625 1.6847 1.7233 1.7954 1.9209 1.9485 1.9895 2.0150 2.1080 2.1705 2.2321 2.2708 2.3646 2.4351 2.4984 2.5196 2.6381 2.6864 2.7301 2.7953 2.8170 2.8775 2.9172 2.9745 3.0262 3.0626 3.1140 3.1740 3.2262 3.2417 3.3140 3.3491 3.3901 3.4409 3.4775 3.4834 3.5243 3.5986 3.6848 3.7137 3.7642 3.8507 3.8671 3.9162 3.9594 4.0158 4.0959 4.1521 4.1855 4.2323 4.2994 4.3234 4.3861 4.4000 4.4387 4.4947 4.5587 4.5863 4.6021 4.6371 4.6815 4.7712 4.7978 4.8348 4.8434 4.9800 5.0487 5.0954 5.1128 5.1494 5.1900 5.2072 5.2583 5.3315 5.3516 5.3765 5.4510 5.4909 5.5175 5.5955 5.5995 5.6356 5.7530 5.7979 5.8316 5.9000 5.9070 5.9974 6.0092 6.0802 6.1227 6.2048 6.2254 6.2393 6.3042 6.3109 6.3519 6.4660 6.5041 6.5764 6.5862 6.6058 6.6740 6.7123 6.7706 6.7827 6.8189 6.8729 6.8764 6.9109 6.9696 7.0182 7.0508 7.0607 7.1310 7.1536 7.1864 7.2154 7.2400 7.3059 7.3775 7.4215 7.4573 7.4652 7.5014 7.5659 7.6097 7.6380 7.7051 7.7641 7.8029 7.8352 7.8715 7.8900 7.9211 7.9739 7.9915 8.0280 8.0752 8.1044 8.1587 8.2069 8.2248 8.2800 8.3350 8.3449 8.3788 8.4343 8.4710 8.5069 8.5310 8.5631 8.6141 8.6533 8.6991 8.7017 8.7692 8.8135 8.8741 8.9091 8.9333 8.9925 9.0154 9.0892 9.1570 9.1805 9.1919 9.2438 9.2653 9.2858 9.2981 9.3493 9.3915 9.4100 9.4379 9.5637 9.5831 9.6071 9.6293 9.6622 9.6815 9.7247 9.7429 9.7690 9.8744 9.9215 9.9596 10.0061 10.0421 10.0785 10.0958 10.1476 10.1930 10.2373 10.2587 10.2781 10.2936 10.3109 10.3514 10.3718 10.4317 10.4689 10.5002 10.5578 10.5724 10.5818 10.6686 10.6763 10.7005 10.7376 10.7684 10.8124 10.8600 10.8877 10.9260 10.9638 10.9824 11.0292 11.0481 11.0786 11.1222 11.1453 11.1722 11.1875 11.2461 11.2691 11.2765 11.3310 11.3436 11.4008 11.4343 11.4660 11.4972 11.5314 11.5516 11.5662 11.5939 11.6384 11.6444 11.6763 11.7097 11.7332 11.7841 11.8295 11.8623 11.8974 11.9455 11.9537 11.9975 12.0607 12.0766 12.0935 12.1536 12.1839 12.2342 12.2587 12.2671 12.3122 12.3500 12.3881 12.4133 12.4341 12.4562 12.4816 12.5381 12.5467 12.5738 12.5996 12.6515 12.6880 12.6985 12.7474 12.7722 12.8122 12.8503 12.8771 12.9389 12.9677 12.9903 13.0284 13.0820 13.0944 13.1069 13.1338 13.1851 13.2108 13.2440 13.2563 13.3007 13.3337 13.3523 13.3589 13.3840 13.4502 13.4970 13.5007 13.5322 13.5772 13.6138 13.6285 13.6530 13.6759 13.7066 13.7351 13.7597 13.8045 13.8565 13.8666 13.9026 13.9029 13.9953 13.9985 14.0372 14.0813 14.0865 14.1085 14.1292 14.1557 14.2013 14.2540 14.2733 14.3188 14.3379 14.3540 14.3971 14.4079 14.4178 14.4936 14.5269 14.5770 14.6169 14.6277 14.6596 14.7115 14.7456 14.7595 14.7906 14.8111 14.8658 14.8857 14.9714 14.9786 15.0064 15.0167 15.0503 15.0875 15.1221 15.1763 15.2005 15.2142 15.2503 15.2703 15.2976 15.3450 15.3550 15.3572 15.4365 15.4610 15.4882 15.5029 15.5636 15.6118 15.6308 15.6831 15.7359 15.7510 15.7669 15.7888 15.7969 15.8272 15.8563 15.8938 15.9139 15.9193 15.9952 16.0244 16.0273 16.0473 16.1047 16.1232 16.1381 16.1861 16.2154 16.2302 16.2657 16.3209 16.3450 16.3744 16.4020 16.4262 16.4564 16.4826 16.5127 16.5427 16.5667 16.5733 16.6262 16.6697 16.6805 16.7099 16.7406 16.7857 16.8007 16.8183 16.8628 16.9083 16.9390 16.9483 16.9587 16.9996 17.0216 17.0415 17.0793 17.1221 17.1314 17.1724 17.2092 17.2234 17.2617 17.3078 17.3231 17.3447 17.3855 17.4040 17.4142 17.4361 17.4738 17.5351 17.5500 17.5693 17.6060 17.6152 17.6567 17.6840 17.7394 17.7524 17.7676 17.8147 17.8276 17.8770 17.9171 17.9294 17.9648 17.9825 18.0219 18.0417 18.0656 18.1049 18.1115 18.1221 18.1396 18.1632 18.2114 18.2499 18.2667 18.2872 18.3094 18.3341 18.3584 18.3854 18.4081 18.4635 18.4964 18.5289 18.5436 18.5556 18.6053 18.6361 18.6502 18.6743 18.6947 18.7051 18.7537 18.7961 18.8127 18.8604 18.9056 18.9187 18.9636 18.9674 18.9735 19.0245 19.0533 19.0879 19.1212 19.1321 19.1558 19.1893 19.2080 19.2285 19.2399 19.2960 19.3194 19.3364 19.3729 19.4138 19.4206 19.4473 19.4813 19.4970 19.5417 19.5553 19.5854 19.6010 19.6306 19.6524 19.7015 19.7155 19.7577 19.7918 19.8079 19.8381 19.8636 19.8798 19.9458 19.9689 19.9837 20.0297 20.0430 20.0506 20.0779 20.1113 20.1337 20.1751 20.1864 20.2000 20.2097 20.2272 20.2766 20.2971 20.3362 20.3906 20.4011 20.4286 20.4427 20.4777 20.4881 20.5287 20.5538 20.5794 20.6134 20.6340 20.6441 20.6702 20.7079 20.7188 20.7274 20.7711 20.7838 20.8113 20.8278 20.8839 20.9165 20.9222 20.9626 20.9874 21.0051 21.0352 21.0587 21.0887 21.0983 21.1168 21.1642 21.1807 21.1931 21.2443 21.2668 21.2898 21.3194 21.3429 21.3687 21.3891 21.4189 21.4500 21.4930 21.5018 21.5372 21.5894 21.5987 21.6316 21.6539 21.6856 21.7025 21.7507 21.7658 21.8081 21.8228 21.8365 21.8685 21.8960 21.9232 21.9341 21.9905 21.9988 22.0371 22.0599 22.0681 22.1036 22.1355 22.1528 22.1875 22.2081 22.2540 22.2889 22.3024 22.3278 22.3377 22.3615 22.3687 22.4311 22.4543 22.4800 22.4937 22.5190 22.5443 22.5670 22.6020 22.6243 22.6485 22.6696 22.7246 22.7268 22.7546 22.7690 22.7942 22.8084 22.8512 22.9002 22.9314 22.9445 22.9587 22.9955 23.0002 23.0219 23.0361 23.0950 23.1206 23.1539 23.1671 23.1885 23.2101 23.2305 23.2514 23.2857 23.2951 23.3144 23.3369 23.4025 23.4138 23.4519 23.4889 23.5068 23.5307 23.5710 23.6109 23.6236 23.6376 23.6799 23.7066 23.7433 23.7539 23.7840 23.7968 23.8299 23.8374 23.8889 23.9278 23.9577 23.9876 24.0136 24.0246 24.0406 24.0943 24.1204 24.1454 24.1691 24.1990 24.2405 24.2509 24.2719 24.2921 24.3139 24.3240 24.3289 24.3865 24.4081 24.4419 24.4549 24.4991 24.5050 24.5189 24.5540 24.5866 24.5970 24.6272 24.6392 24.6811 24.7054 24.7213 24.7616 24.7986 24.8171 24.8372 24.8862 24.9177 24.9467 24.9503 24.9865 24.9956 25.0053 25.0371 25.0417 25.0765 25.0998 25.1577 25.1627 25.1962 25.2145 25.2344 25.2700 25.2955 25.3161 25.3575 25.3789 25.3930 25.4194 25.4417 25.4547 25.5011 25.5259 25.5409 25.5688 25.5887 25.6145 25.6258 25.6707 25.6851 25.6951 25.7495 25.7779 25.7918 25.8103 25.8246 25.8376 25.8706 25.8733 25.9030 25.9194 25.9536 25.9863 25.9967 26.0368 26.0739 26.0810 26.1159 26.1386 26.1490 26.1801 26.2078 26.2251 26.2543 26.2714 26.3234 26.3360 26.3733 26.3866 26.4114 26.4660 26.4829 26.5150 26.5374 26.5422 26.5675 26.5845 26.6160 26.6437 26.6666 26.6825 26.6934 26.7237 26.7470 26.7591 26.7850 26.7934 26.8328 26.8566 26.8593 26.8933 26.9179 26.9524 26.9751 27.0209 27.0339 27.0570 27.0821 27.1359 27.1584 27.1749 27.1799 27.2239 27.2458 27.2590 27.2739 27.2876 27.3278 27.3410 27.3936 27.4166 27.4473 27.4606 27.4772 27.4958 27.5315 27.5479 27.5791 27.6175 27.6369 27.6475 27.6684 27.6875 27.7432 27.7555 27.7650 27.7956 27.8074 27.8556 27.8705 27.8848 27.8967 27.9406 27.9680 27.9865 28.0090 28.0168 28.0530 28.0953 28.1092 28.1539 28.1771 28.1949 28.2153 28.2527 28.2703 28.2758 28.3160 28.3544 28.3589 28.3773 28.4065 28.4400 28.4549 28.4643 28.5266 28.5277 28.5527 28.5999 28.6326 28.6485 28.6679 28.7146 28.7222 28.7405 28.7628 28.7764 28.7813 28.7962 28.8400 28.8784 28.9093 28.9298 28.9453 28.9539 28.9747 29.0070 29.0166 29.0635 29.0948 29.1062 29.1339 29.1550 29.2015 29.2057 29.2456 29.2707 29.3001 29.3175 29.3281 29.3669 29.3738 29.3888 29.4106 29.4363 29.4604 29.4877 29.5182 29.5480 29.5653 29.5746 29.5947 29.6157 29.6329 29.6482 29.6777 29.7107 29.7419 29.7561 29.7793 29.8176 29.8402 29.8644 29.8905 29.9016 29.9280 29.9332 29.9413 29.9693 30.0065 30.0283 30.0559 30.0718 30.1047 30.1085 30.1396 30.1755 30.1918 30.2265 30.2453 30.2625 30.2872 30.2949 30.3133 30.3488 30.3681 30.3956 30.4056 30.4324 30.4605 30.4869 30.5089 30.5584 30.5864 30.6009 30.6151 30.6339 30.6656 30.6712 30.6837 30.7240 30.7457 30.7678 30.7923 30.8296 30.8351 30.8539 30.8681 30.8924 30.9225 30.9454 30.9530 30.9968 31.0298 31.0463 31.0643 31.0926 31.1065 31.1150 31.1551 31.1683 31.1907 31.2055 31.2442 31.2781 31.3021 31.3110 31.3262 31.3622 31.3742 31.4129 31.4206 31.4437 31.4577 31.4840 31.5094 31.5308 31.5700 31.5890 31.6300 31.6355 31.6698 31.7131 31.7227 31.7287 31.7498 31.7775 31.7937 31.8178 31.8312 31.8536 31.8965 31.9166 31.9297 31.9573 31.9897 32.0077 32.0305 32.0769 32.0841 32.1107 32.1193 32.1521 32.1866 32.1910 32.2212 32.2290 32.2544 32.2757 32.3106 32.3328 32.3489 32.3851 32.3998 32.4203 32.4356 32.4472 32.4732 32.4925 32.5379 32.5413 32.5697 32.5836 32.6018 32.6110 32.6215 32.6612 32.6944 32.7503 32.7597 32.7854 32.8017 32.8229 32.8454 32.8695 32.8862 32.9335 32.9363 32.9521 32.9676 32.9989 33.0291 33.0371 33.0603 33.0678 33.0881 33.1053 33.1244 33.1576 33.1830 33.2211 33.2418 33.2705 33.2785 33.3008 33.3180 33.3494 33.3529 33.3792 33.4030 33.4266 33.4585 33.5155 33.5229 33.5304 33.5483 33.5619 33.5813 33.6134 33.6463 33.6676 33.6908 33.6958 33.7320 33.7443 33.7774 33.7877 33.8204 33.8273 33.8397 33.8665 33.8813 33.9035 33.9149 33.9497 33.9750 34.0076 34.0125 34.0377 34.0493 34.0702 34.1062 34.1327 34.1519 34.1628 34.1857 34.2167 34.2325 34.2515 34.3098 34.3206 34.3458 34.3678 34.3871 34.3941 34.4120 34.4275 34.4317 34.4930 34.5027 34.5118 34.5474 34.5591 34.5821 34.6156 34.6391 34.6494 34.6741 34.6823 34.7174 34.7378 34.7487 34.7686 34.7893 34.8025 34.8467 34.8678 34.8910 34.8997 34.9311 34.9616 34.9902 35.0118 35.0264 35.0659 35.0924 35.0958 35.1160 35.1465 35.1715 35.1801 35.2234 35.2403 35.2507 35.2779 35.3067 35.3087 35.3228 35.3364 35.3652 35.3854 35.3947 35.4490 35.4596 35.4925 35.4943 35.5020 35.5209 35.5562 35.5656 35.6021 35.6079 35.6355 35.6660 35.6976 35.7070 35.7475 35.7508 35.8033 35.8123 35.8183 35.8434 35.8535 35.8855 35.8959 35.9230 35.9399 35.9743 35.9767 35.9992 36.0186 36.0462 36.0560 36.0844 36.0935 36.1393 36.1489 36.1607 36.1870 36.2004 36.2187 36.2462 36.2674 36.3054 36.3392 36.3481 36.4042 36.4148 36.4205 36.4506 36.4619 36.4829 36.5084 36.5182 36.5403 36.5879 36.6042 36.6162 36.6452 36.6536 36.6951 36.7282 36.7517 36.7722 36.7805 36.7924 36.8231 36.8477 36.8700 36.8862 36.8924 36.9126 36.9326 36.9733 36.9835 36.9915 37.0221 37.0258 37.0554 37.0636 37.0892 37.1472 37.1875 37.1921 37.2072 37.2208 37.2425 37.2583 37.2667 37.3033 37.3111 37.3274 37.3611 37.3935 37.4108 37.4265 37.4407 37.4652 37.4858 37.4943 37.5334 37.5589 37.5869 37.6183 37.6346 37.6446 37.6617 37.6819 37.7338 37.7457 37.7514 37.7997 37.8077 37.8179 37.8402 37.8620 37.8912 37.9237 37.9382 37.9525 37.9770 38.0028 38.0106 38.0195 38.0381 38.0615 38.0920 38.0968 38.1358 38.1553 38.1872 38.2107 38.2219 38.2266 38.2552 38.2695 38.3020 38.3329 38.3570 38.3608 38.4132 38.4322 38.4440 38.4622 38.4948 38.5004 38.5175 38.5379 38.5545 38.5624 38.5702 38.5927 38.6323 38.6595 38.6845 38.7112 38.7238 38.7418 38.7512 38.7876 38.8071 38.8189 38.8428 38.8569 38.9018 38.9201 38.9318 38.9462 38.9633 38.9919 39.0211 39.0658 39.0721 39.0867 39.1150 39.1269 39.1345 39.1614 39.1934 39.2076 39.2115 39.2448 39.2613 39.2769 39.2996 39.3249 39.3627 39.3737 39.3912 39.4042 39.4249 39.4514 39.4753 39.5076 39.5230 39.5366 39.5467 39.5871 39.6184 39.6258 39.6519 39.6600 39.6746 39.6898 39.7135 39.7283 39.7829 39.7942 39.8132 39.8255 39.8613 39.8727 39.8838 39.9081 39.9155 39.9495 39.9838 40.0036 40.0307 40.0367 40.0708 40.1157 40.1266 40.1371 40.1594 40.1861 40.2033 40.2158 40.2321 40.2674 40.2771 40.3098 40.3253 40.3324 40.3636 40.3667 40.4033 40.4167 40.4458 40.4593 40.4931 40.4967 40.5128 40.5310 40.5662 40.5818 40.6075 40.6434 40.6570 40.6749 40.6813 40.7064 40.7117 40.7372 40.7683 40.7801 40.8044 40.8450 40.8501 40.8717 40.8933 40.9094 40.9256 40.9314 40.9759 41.0037 41.0155 41.0385 41.0750 41.1005 41.1070 41.1235 41.1353 41.1480 41.1717 41.1927 41.2033 41.2361 41.2535 41.2775 41.2908 41.3000 41.3264 41.3523 41.3601 41.3780 41.4031 41.4249 41.4386 41.4820 41.5014 41.5182 41.5247 41.5571 41.5760 41.5965 41.6161 41.6386 41.6635 41.6903 41.7049 41.7136 41.7385 41.7654 41.7764 41.8052 41.8229 41.8492 41.8610 41.8749 41.8880 41.9144 41.9324 41.9584 41.9667 41.9847 41.9969 42.0279 42.0413 42.0649 42.1012 42.1070 42.1297 42.1421 42.1673 42.1829 42.1874 42.1983 42.2466 42.2614 42.2774 42.2803 42.3100 42.3224 42.3649 42.3724 42.3937 42.4210 42.4331 42.4380 42.4715 42.4973 42.5125 42.5218 42.5323 42.5655 42.5907 42.6122 42.6198 42.6531 42.6561 42.7014 42.7115 42.7348 42.7558 42.7680 42.7974 42.8036 42.8486 42.8553 42.8639 42.8890 42.9003 42.9305 42.9460 42.9753 42.9878 43.0088 43.0239 43.0538 43.0729 43.0978 43.1265 43.1451 43.1615 43.1855 43.2038 43.2083 43.2361 43.2663 43.2899 43.2938 43.3205 43.3469 43.3556 43.3630 43.3806 43.4086 43.4360 43.4560 43.4888 43.5133 43.5231 43.5434 43.5622 43.5711 43.6010 43.6178 43.6659 43.6745 43.6938 43.7201 43.7372 43.7609 43.7764 43.7822 43.8038 43.8219 43.8315 43.8421 43.8702 43.8999 43.9162 43.9490 43.9528 44.0133 44.0232 44.0352 44.0617 44.0710 44.0940 44.1237 44.1332 44.1686 44.1748 44.1944 44.2098 44.2293 44.2505 44.2631 44.2897 44.2957 44.3406 44.3571 44.3657 44.3829 44.3979 44.4160 44.4512 44.4647 44.4766 44.4864 44.4946 44.5289 44.5380 44.5601 44.6052 44.6211 44.6408 44.6693 44.6878 44.6928 44.7249 44.7365 44.7695 44.7852 44.7945 44.8157 44.8234 44.8612 44.8751 44.8929 44.9088 44.9362 44.9576 44.9784 44.9931 45.0070 45.0182 45.0389 45.0522 45.0791 45.1023 45.1099 45.1605 45.1681 45.2107 45.2305 45.2321 45.2487 45.2754 45.2925 45.3068 45.3087 45.3528 45.3566 45.3603 45.3976 45.4163 45.4223 45.4311 45.4647 45.4833 45.4933 45.5233 45.5288 45.5394 45.5585 45.5937 45.6004 45.6287 45.6564 45.6688 45.6840 45.6985 45.7115 45.7293 45.7716 45.7853 45.8137 45.8208 45.8738 45.8898 45.9238 45.9398 45.9583 45.9776 45.9804 45.9966 46.0138 46.0430 46.0578 46.0786 46.0850 46.1074 46.1218 46.1551 46.1683 46.1880 46.2062 46.2408 46.2691 46.2772 46.3093 46.3153 46.3261 46.3419 46.3598 46.3727 46.4115 46.4345 46.4618 46.4748 46.4842 46.5021 46.5143 46.5244 46.5575 46.5737 46.5959 46.6132 46.6462 46.6541 46.6922 46.7165 46.7261 46.7459 46.7545 46.7821 46.7986 46.8219 46.8364 46.8618 46.8792 46.8901 46.9274 46.9396 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77.0174 77.0264 77.0359 77.0438 77.0742 77.0789 77.0813 77.0981 77.1292 77.1457 77.1607 77.1750 77.1888 77.2055 77.2219 77.2410 77.2456 77.2692 77.2856 77.2934 77.3107 77.3331 77.3554 77.3695 77.3886 77.4001 77.4050 77.4148 77.4365 77.4555 77.4726 77.4823 77.4989 77.5289 77.5471 77.5512 77.5581 77.5906 77.6073 77.6147 77.6322 77.6583 77.6631 77.6645 77.6950 77.7007 77.7130 77.7173 77.7474 77.7522 77.7720 77.7986 77.8167 77.8249 77.8371 77.8549 77.8640 77.8716 77.8788 77.9011 77.9146 77.9209 77.9329 77.9567 77.9612 77.9793 77.9903 78.0293 78.0371 78.0552 78.0780 78.0875 78.0985 78.1116 78.1197 78.1496 78.1608 78.1690 78.1945 78.2014 78.2214 78.2382 78.2473 78.2677 78.2830 78.2960 78.3223 78.3254 78.3524 78.3630 78.3734 78.3816 78.4149 78.4394 78.4552 78.4624 78.4699 78.4777 78.5052 78.5206 78.5310 78.5430 78.5566 78.5722 78.5756 78.6045 78.6114 78.6195 78.6338 78.6594 78.6766 78.6944 78.7107 78.7273 78.7484 78.7598 78.7736 78.7763 78.7834 78.7875 78.8064 78.8331 78.8536 78.8712 78.8873 78.8963 78.9247 78.9384 78.9534 78.9715 78.9834 78.9982 79.0077 79.0428 79.0465 79.0643 79.0716 79.0839 79.0927 79.0967 79.1141 79.1216 79.1374 79.1554 79.1792 79.2120 79.2250 79.2367 79.2420 79.2614 79.2742 79.3013 79.3117 79.3314 79.3382 79.3529 79.3609 79.3631 79.4011 79.4074 79.4234 79.4400 79.4539 79.4681 79.4824 79.4878 79.5084 79.5209 79.5486 79.5669 79.5775 79.5911 79.6007 79.6084 79.6381 79.6423 79.6744 79.6885 79.6965 79.7000 79.7208 79.7353 79.7648 79.7744 79.7892 79.8077 79.8221 79.8338 79.8577 79.8601 79.8911 79.8993 79.9159 79.9485 79.9540 79.9656 79.9761 79.9829 79.9940 80.0171 80.0264 80.0390 80.0634 80.0894 80.1020 80.1207 80.1320 80.1445 80.1540 80.1796 80.1878 80.2037 80.2141 80.2408 80.2463 80.2758 80.2824 80.2943 80.3042 80.3137 80.3311 80.3411 80.3633 80.3825 80.4270 80.4392 80.4451 80.4626 80.4799 80.4907 80.5090 80.5166 80.5354 80.5466 80.5642 80.5996 80.6168 80.6193 80.6268 80.6473 80.6537 80.6573 80.6786 80.6824 80.7214 80.7470 80.7590 80.7637 80.7884 80.7907 80.8258 80.8371 80.8494 80.8713 80.8947 80.8967 80.9050 80.9216 80.9498 80.9552 80.9704 80.9821 80.9982 81.0041 81.0323 81.0391 81.0470 81.0758 81.0855 81.0935 81.0963 81.1243 81.1379 81.1452 81.1615 81.1990 81.2147 81.2360 81.2577 81.2660 81.2765 81.2939 81.3071 81.3176 81.3257 81.3385 81.3517 81.3893 81.3928 81.3979 81.4308 81.4444 81.4545 81.4589 81.4703 81.4990 81.5115 81.5262 81.5451 81.5477 81.5657 81.5781 81.5835 81.6167 81.6186 81.6472 81.6784 81.7034 81.7228 81.7243 81.7345 81.7426 81.7709 81.7793 81.8067 81.8155 81.8280 81.8300 81.8452 81.8741 81.8853 81.9008 81.9131 81.9290 81.9612 81.9714 81.9888 81.9913 82.0028 82.0078 82.0449 82.0559 82.0768 82.0816 82.1020 82.1130 82.1230 82.1337 82.1494 82.1739 82.1957 82.2166 82.2218 82.2388 82.2424 82.2652 82.2711 82.2866 82.3254 82.3368 82.3515 82.3636 82.3726 82.3800 82.3955 82.4095 82.4263 82.4340 82.4566 82.4590 82.4854 82.5146 82.5239 82.5270 82.5493 82.5575 82.5807 82.6118 82.6271 82.6452 82.6576 82.6671 82.6948 82.7079 82.7175 82.7226 82.7431 82.7687 82.7763 82.7836 82.7943 82.8083 82.8295 82.8341 82.8624 82.8760 82.8925 82.9233 82.9357 82.9445 82.9507 82.9828 82.9939 83.0061 83.0195 83.0388 83.0592 83.0711 83.0915 83.1012 83.1222 83.1335 83.1531 83.1610 83.1807 83.2054 83.2212 83.2307 83.2451 83.2615 83.2692 83.2913 83.3002 83.3141 83.3195 83.3382 83.3514 83.3589 83.3815 83.3931 83.4263 83.4468 83.4507 83.4670 83.4696 83.5089 83.5160 83.5291 83.5585 83.5810 83.5826 83.6040 83.6163 83.6295 83.6460 83.6543 83.6663 83.6797 83.6986 83.7212 83.7248 83.7551 83.7585 83.7754 83.8008 83.8191 83.8402 83.8431 83.8616 83.8978 83.9016 83.9159 83.9309 83.9427 83.9575 83.9609 83.9856 83.9947 84.0077 84.0295 84.0383 84.0580 84.0627 84.0834 84.0909 84.1377 84.1466 84.1490 84.1652 84.1880 84.1952 84.2159 84.2308 84.2532 84.2594 84.2881 84.2984 84.3192 84.3346 84.3481 84.3652 84.3780 84.3873 84.3965 84.4267 84.4385 84.4431 84.4691 84.4942 84.5035 84.5138 84.5268 84.5344 84.5519 84.5657 84.5821 84.5977 84.6098 84.6251 84.6414 84.6634 84.6735 84.6948 84.7104 84.7170 84.7320 84.7419 84.7613 84.7783 84.7908 84.8139 84.8321 84.8338 84.8551 84.8618 84.8791 84.8986 84.9190 84.9436 84.9518 84.9784 84.9940 85.0039 85.0168 85.0197 85.0443 85.0611 85.0679 85.1022 85.1078 85.1163 85.1396 85.1540 85.1806 85.1897 85.2058 85.2286 85.2506 85.2555 85.2608 85.2906 85.3026 85.3075 85.3281 85.3462 85.3694 85.3831 85.3972 85.4068 85.4150 85.4327 85.4376 85.4493 85.4712 85.4976 85.5107 85.5206 85.5258 85.5544 85.5637 85.5738 85.5928 85.5976 85.6101 85.6304 85.6487 85.6648 85.6796 85.7030 85.7179 85.7344 85.7453 85.7598 85.7714 85.7848 85.8068 85.8238 85.8454 85.8495 85.8674 85.8973 85.9073 85.9094 85.9268 85.9498 85.9728 85.9782 85.9881 85.9983 86.0134 86.0189 86.0504 86.0588 86.0698 86.0802 86.0876 86.1096 86.1167 86.1389 86.1490 86.1608 86.1868 86.1924 86.1996 86.2160 86.2274 86.2393 86.2868 86.2960 86.2989 86.3152 86.3354 86.3466 86.3566 86.3678 86.3747 86.3955 86.4122 86.4318 86.4370 86.4497 86.4621 86.4757 86.4958 86.5077 86.5188 86.5425 86.5600 86.5622 86.5832 86.5951 86.6109 86.6208 86.6241 86.6401 86.6807 86.6894 86.7070 86.7267 86.7520 86.7571 86.7637 86.7740 86.7955 86.8002 86.8297 86.8391 86.8647 86.8770 86.8850 86.9041 86.9101 86.9289 86.9549 86.9735 86.9812 86.9828 86.9950 87.0154 87.0228 87.0347 87.0540 87.0617 87.0886 87.0989 87.1158 87.1269 87.1378 87.1667 87.1756 87.1876 87.1988 87.2199 87.2336 87.2373 87.2599 87.2730 87.2807 87.3032 87.3072 87.3280 87.3426 87.3619 87.3750 87.3857 87.4143 87.4280 87.4370 87.4439 87.4588 87.4658 87.4765 87.4901 87.5302 87.5334 87.5606 87.5737 87.5850 87.5956 87.6091 87.6306 87.6417 87.6591 87.6664 87.6835 87.7041 87.7111 87.7317 87.7468 87.7490 87.7749 87.7906 87.8066 87.8219 87.8382 87.8497 87.8628 87.8661 87.8822 87.8956 87.9124 87.9339 87.9398 87.9565 87.9845 87.9888 87.9981 88.0125 88.0364 88.0538 88.0655 88.0710 88.0833 88.0959 88.1061 88.1229 88.1485 88.1672 88.1744 88.1775 88.2041 88.2136 88.2272 88.2337 88.2472 88.2719 88.2867 88.2978 88.3225 88.3309 88.3403 88.3634 88.3738 88.3977 88.4068 88.4124 88.4349 88.4450 88.4681 88.4714 88.4847 88.4972 88.5040 88.5332 88.5405 88.5570 88.5832 88.5942 88.6079 88.6091 88.6254 88.6363 88.6444 88.6549 88.6874 88.7026 88.7124 88.7372 88.7492 88.7573 88.7780 88.7894 88.7984 88.8194 88.8268 88.8467 88.8547 88.8552 88.8885 88.9063 88.9208 88.9325 88.9464 88.9532 88.9740 89.0062 89.0152 89.0372 89.0417 89.0593 89.0749 89.0927 89.1043 89.1209 89.1247 89.1518 89.1594 89.1632 89.1899 89.2056 89.2171 89.2329 89.2398 89.2459 89.2663 89.2982 89.3047 89.3131 89.3293 89.3397 89.3454 89.3612 89.3845 89.3913 89.4272 89.4441 89.4528 89.4636 89.4768 89.4931 89.5117 89.5322 89.5347 89.5365 89.5623 89.5761 89.5907 89.6068 89.6175 89.6285 89.6507 89.6611 89.6763 89.6839 89.7040 89.7183 89.7287 89.7425 89.7525 89.7668 89.7746 89.7934 89.8072 89.8158 89.8341 89.8497 89.8651 89.8812 89.8888 89.9118 89.9226 89.9436 89.9520 89.9689 89.9848 89.9954 90.0179 90.0266 90.0406 90.0572 90.0814 90.0878 90.1041 90.1183 90.1403 90.1424 90.1671 90.1729 90.1861 90.1952 90.2144 90.2218 90.2464 90.2609 90.2719 90.2936 90.2951 90.2988 90.3146 90.3358 90.3489 90.3591 90.3762 90.3868 90.4016 90.4027 90.4149 90.4329 90.4595 90.4688 90.4765 90.4938 90.5175 90.5286 90.5416 90.5448 90.5745 90.5914 90.6032 90.6111 90.6136 90.6355 90.6472 90.6664 90.6849 90.6963 90.7129 90.7232 90.7421 90.7579 90.7768 90.8008 90.8209 90.8243 90.8282 90.8457 90.8610 90.8744 90.8972 90.9073 90.9254 90.9363 90.9482 90.9722 90.9955 91.0084 91.0097 91.0322 91.0452 91.0607 91.0709 91.0925 91.1082 91.1227 91.1291 91.1413 occupation numbers 0.6433 0.6317 0.6278 0.6201 0.6190 0.6104 0.6011 0.5983 0.5913 0.5894 0.5803 0.5751 0.5689 0.5667 0.5643 0.5625 0.5594 0.5559 0.5516 0.5451 0.5421 0.5374 0.5297 0.5272 0.5256 0.5225 0.5217 0.5198 0.5099 0.5077 0.5059 0.5049 0.5026 0.5003 0.4994 0.4943 0.4883 0.4853 0.4833 0.4814 0.4790 0.4768 0.4749 0.4722 0.4711 0.4685 0.4664 0.4661 0.4617 0.4593 0.4585 0.4552 0.4537 0.4530 0.4466 0.4455 0.4442 0.4417 0.4399 0.4389 0.4347 0.4326 0.4302 0.4293 0.4277 0.4244 0.4224 0.4207 0.4198 0.4186 0.4160 0.4149 0.4125 0.4112 0.4074 0.4072 0.4049 0.4038 0.4023 0.4004 0.3980 0.3974 0.3963 0.3943 0.3908 0.3901 0.3889 0.3882 0.3857 0.3840 0.3823 0.3812 0.3786 0.3767 0.3750 0.3744 0.3712 0.3699 0.3687 0.3670 0.3664 0.3647 0.3637 0.3621 0.3608 0.3598 0.3584 0.3568 0.3554 0.3550 0.3531 0.3522 0.3511 0.3497 0.3488 0.3486 0.3475 0.3456 0.3433 0.3426 0.3412 0.3390 0.3386 0.3373 0.3362 0.3347 0.3326 0.3312 0.3303 0.3291 0.3274 0.3268 0.3252 0.3249 0.3239 0.3225 0.3208 0.3201 0.3197 0.3189 0.3177 0.3155 0.3148 0.3139 0.3137 0.3103 0.3086 0.3074 0.3070 0.3061 0.3051 0.3047 0.3034 0.3016 0.3011 0.3005 0.2987 0.2977 0.2971 0.2952 0.2951 0.2942 0.2914 0.2903 0.2895 0.2879 0.2877 0.2856 0.2853 0.2836 0.2826 0.2807 0.2802 0.2799 0.2784 0.2782 0.2773 0.2746 0.2737 0.2721 0.2719 0.2714 0.2698 0.2690 0.2676 0.2674 0.2665 0.2653 0.2652 0.2645 0.2631 0.2620 0.2613 0.2611 0.2595 0.2590 0.2583 0.2576 0.2571 0.2556 0.2541 0.2531 0.2523 0.2521 0.2513 0.2499 0.2490 0.2484 0.2469 0.2457 0.2448 0.2441 0.2434 0.2430 0.2423 0.2412 0.2408 0.2400 0.2390 0.2384 0.2373 0.2363 0.2359 0.2347 0.2336 0.2334 0.2327 0.2315 0.2308 0.2300 0.2295 0.2289 0.2278 0.2270 0.2261 0.2261 0.2247 0.2238 0.2226 0.2219 0.2214 0.2202 0.2197 0.2183 0.2169 0.2165 0.2163 0.2152 0.2148 0.2144 0.2142 0.2132 0.2124 0.2120 0.2115 0.2090 0.2087 0.2082 0.2078 0.2072 0.2068 0.2060 0.2056 0.2051 0.2031 0.2023 0.2015 0.2007 0.2000 0.1993 0.1990 0.1981 0.1972 0.1964 0.1960 0.1957 0.1954 0.1951 0.1943 0.1940 0.1929 0.1922 0.1916 0.1906 0.1903 0.1902 0.1886 0.1885 0.1881 0.1874 0.1869 0.1861 0.1852 0.1848 0.1841 0.1834 0.1831 0.1823 0.1820 0.1815 0.1807 0.1803 0.1798 0.1796 0.1786 0.1782 0.1781 0.1771 0.1769 0.1760 0.1754 0.1749 0.1743 0.1738 0.1734 0.1732 0.1727 0.1720 0.1719 0.1714 0.1708 0.1704 0.1696 0.1689 0.1683 0.1678 0.1670 0.1669 0.1661 0.1651 0.1649 0.1646 0.1637 0.1632 0.1624 0.1620 0.1619 0.1611 0.1606 0.1600 0.1596 0.1592 0.1589 0.1585 0.1576 0.1575 0.1571 0.1567 0.1559 0.1553 0.1552 0.1544 0.1541 0.1535 0.1529 0.1525 0.1516 0.1511 0.1508 0.1502 0.1494 0.1493 0.1491 0.1487 0.1479 0.1475 0.1471 0.1469 0.1462 0.1458 0.1455 0.1454 0.1450 0.1441 0.1434 0.1434 0.1429 0.1423 0.1418 0.1416 0.1412 0.1409 0.1405 0.1401 0.1397 0.1391 0.1384 0.1382 0.1377 0.1377 0.1365 0.1364 0.1359 0.1353 0.1352 0.1349 0.1346 0.1343 0.1337 0.1330 0.1327 0.1321 0.1318 0.1316 0.1311 0.1309 0.1308 0.1298 0.1294 0.1287 0.1282 0.1280 0.1276 0.1270 0.1265 0.1263 0.1259 0.1257 0.1250 0.1247 0.1237 0.1236 0.1232 0.1231 0.1227 0.1222 0.1218 0.1211 0.1208 0.1206 0.1202 0.1199 0.1196 0.1190 0.1189 0.1189 0.1179 0.1176 0.1173 0.1171 0.1164 0.1158 0.1156 0.1150 0.1144 0.1142 0.1140 0.1137 0.1136 0.1133 0.1129 0.1125 0.1123 0.1122 0.1113 0.1110 0.1110 0.1107 0.1101 0.1099 0.1097 0.1092 0.1088 0.1087 0.1083 0.1077 0.1074 0.1071 0.1068 0.1065 0.1062 0.1059 0.1055 0.1052 0.1049 0.1049 0.1043 0.1038 0.1037 0.1034 0.1031 0.1026 0.1024 0.1022 0.1018 0.1013 0.1010 0.1009 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.9038 ev ! total energy = -784.82409807 Ry Harris-Foulkes estimate = -784.82409900 Ry estimated scf accuracy < 0.00000097 Ry The total energy is the sum of the following terms: one-electron contribution = 352.85340435 Ry hartree contribution = 58.18290547 Ry xc contribution = -225.02160723 Ry ewald contribution = -442.93335350 Ry smearing contrib. (-TS) = -527.90544716 Ry convergence has been achieved in 17 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.20652798 0.12412379 0.04509093 atom 2 type 1 force = -0.59265649 0.33867072 0.03406756 atom 3 type 1 force = -0.54008100 -0.18076990 -0.79302546 atom 4 type 1 force = -0.17873629 0.09124705 -0.08448002 atom 5 type 1 force = -0.13183188 0.26852024 -0.03656505 atom 6 type 1 force = -0.89221919 0.72552075 0.26902821 atom 7 type 1 force = 0.17595730 -0.01889526 0.06017543 atom 8 type 1 force = -0.18075141 -0.34968965 -0.07936161 atom 9 type 1 force = 0.00050332 -0.20417960 -0.28049219 atom 10 type 1 force = 0.37361638 0.32343088 0.27263822 atom 11 type 1 force = 0.20017060 -0.31892250 1.32446018 atom 12 type 1 force = 0.81901595 -0.31588987 -0.06962735 atom 13 type 1 force = -0.53218413 -0.22257122 0.07301630 atom 14 type 1 force = 0.06225109 0.38308606 0.03767730 atom 15 type 1 force = -0.22609865 -0.87382785 0.18228861 atom 16 type 1 force = -0.19273253 0.88771355 -0.38736041 atom 17 type 1 force = -0.01059938 -0.04153634 0.12396562 atom 18 type 1 force = 0.40547649 0.53984859 -0.05273964 atom 19 type 1 force = -0.12939573 0.18831009 0.10266771 atom 20 type 1 force = -0.10062609 0.08791293 -0.00128734 atom 21 type 1 force = 1.01890917 -0.25136939 -0.52022200 atom 22 type 1 force = 0.16733260 -0.07273532 -0.16051737 atom 23 type 1 force = -0.47790489 0.18991667 0.18673867 atom 24 type 1 force = -0.16094290 0.06237479 -0.00223610 atom 25 type 1 force = 0.67838433 -0.82634402 -0.14559368 atom 26 type 1 force = -0.21919337 -0.03364367 0.00786151 atom 27 type 1 force = -0.14288878 -0.18559868 -0.13813586 atom 28 type 1 force = 0.20647909 -0.02577013 -0.08310630 atom 29 type 1 force = 0.30860234 0.23787231 -0.04061895 atom 30 type 1 force = -0.01549736 0.41612441 0.11875988 atom 31 type 1 force = 1.17317008 -0.59651703 0.00901585 atom 32 type 1 force = -0.09924769 -0.46330172 -0.10201498 atom 33 type 1 force = 0.20072826 0.89389670 -0.36025887 atom 34 type 1 force = -0.47929675 -0.66666174 0.30452618 atom 35 type 1 force = 0.29961132 0.31984545 0.32960797 atom 36 type 1 force = 0.00056024 0.10354578 0.02887190 atom 37 type 1 force = -0.22298086 -1.09392450 -0.64618618 atom 38 type 1 force = 0.14104619 0.11236456 0.26435530 atom 39 type 1 force = 0.25176658 -0.08847061 0.09853604 atom 40 type 1 force = 0.94176497 -0.14400996 0.74389465 atom 41 type 1 force = -0.21244077 0.15756153 -1.05156237 atom 42 type 1 force = 0.16096612 0.20669711 -0.15367953 atom 43 type 1 force = 0.44971179 1.01119823 0.49868290 atom 44 type 1 force = 0.22604517 -0.55712416 -1.08272702 atom 45 type 1 force = -0.32848923 -0.10224702 -0.07575621 atom 46 type 1 force = -0.01154256 -0.35126509 0.03614679 atom 47 type 1 force = -0.00980095 0.17715271 -0.14695743 atom 48 type 1 force = -0.12939374 0.18783472 0.23489849 atom 49 type 1 force = -0.35179297 -0.58197253 0.43338318 atom 50 type 1 force = -0.12500408 0.30700862 0.05892079 atom 51 type 1 force = -0.07434012 0.99111753 1.11407097 atom 52 type 1 force = 0.72989469 0.22604101 0.28149905 atom 53 type 1 force = -0.04430330 -0.06374817 0.34660418 atom 54 type 1 force = -0.57930574 -0.59140056 -0.23819824 atom 55 type 1 force = -0.29251094 0.09137550 -0.04670587 atom 56 type 1 force = 0.37656677 0.14814482 -0.05750420 atom 57 type 1 force = 0.45388067 -1.12861312 -1.26587884 atom 58 type 1 force = 0.04538676 0.00062894 0.08037189 atom 59 type 1 force = 0.01534889 0.01796428 0.03564452 atom 60 type 1 force = 0.16777157 0.05151298 -0.07409159 atom 61 type 1 force = 0.37589551 -0.11251683 -0.44315447 atom 62 type 1 force = 0.05735853 0.30921583 0.02187635 atom 63 type 1 force = -0.35939860 0.31823363 0.01431099 atom 64 type 1 force = -0.09630905 -0.07456867 0.07335668 atom 65 type 1 force = 0.02248789 0.31119819 -0.14188329 atom 66 type 1 force = 0.27449668 0.32029129 0.01054251 atom 67 type 1 force = 0.26553833 -0.27598791 -0.49115537 atom 68 type 1 force = 0.20796123 -0.23177449 -0.01901841 atom 69 type 1 force = 0.31963343 -0.02780574 -0.15422051 atom 70 type 1 force = -0.49149665 -0.14036089 0.11623457 atom 71 type 1 force = -0.10764506 0.33262223 0.00446599 atom 72 type 1 force = -0.03722327 -0.27026127 -0.04058753 atom 73 type 1 force = -0.41227444 -0.19155805 0.43460463 atom 74 type 1 force = -0.12257587 0.04913996 0.06234722 atom 75 type 1 force = 0.05637086 0.03464820 0.08142381 atom 76 type 1 force = -0.04370207 -0.36301219 -0.93357872 atom 77 type 1 force = -0.51149569 0.36150266 0.90619740 atom 78 type 1 force = 0.25806587 0.20333103 -0.55777524 atom 79 type 1 force = -0.04967227 0.06558121 -0.15268408 atom 80 type 1 force = -0.13436691 0.00583756 -0.29149391 atom 81 type 1 force = 0.14051559 0.18523937 0.12391536 atom 82 type 1 force = -0.47973476 0.27359312 -0.11940449 atom 83 type 1 force = -0.06379564 0.17131312 -0.15315498 atom 84 type 1 force = -0.29186268 -0.11936611 -0.03271638 atom 85 type 1 force = -0.14835922 -0.10901257 0.12713093 atom 86 type 1 force = -0.01573941 0.01892913 0.03787321 atom 87 type 1 force = -0.87246119 0.26106655 0.25186554 atom 88 type 1 force = -0.02804293 0.06234973 0.28220704 atom 89 type 1 force = 0.12244301 -0.07142534 0.43305375 atom 90 type 1 force = 0.01127950 -0.10239617 0.17231314 atom 91 type 1 force = -0.46924513 0.88426375 1.34979426 atom 92 type 1 force = 0.10510423 0.04511191 0.15795512 atom 93 type 1 force = -0.56529004 0.06181030 0.14951494 atom 94 type 1 force = 0.36313206 -0.15505837 -0.04347275 atom 95 type 1 force = -0.18370026 0.13042116 0.01892903 atom 96 type 1 force = 0.02117132 -0.36408289 -0.30035428 atom 97 type 1 force = 0.60611825 0.21003705 -0.26949836 atom 98 type 1 force = 0.06456125 -0.05253709 0.20597858 atom 99 type 1 force = -0.09195049 -0.33884101 -0.03175759 atom 100 type 1 force = 0.22918918 -0.39133269 0.42311452 atom 101 type 1 force = 0.01568656 -0.26494245 -0.32369318 atom 102 type 1 force = 0.01569273 -0.22553135 -0.17476019 atom 103 type 1 force = -0.23996301 -0.44598503 0.52468952 atom 104 type 1 force = 0.26569565 0.16611989 -1.26572514 atom 105 type 1 force = -0.30788438 0.11373033 0.30717168 atom 106 type 1 force = -0.10194401 0.15317568 0.01654094 atom 107 type 1 force = 0.13585019 -0.10654952 0.03785034 atom 108 type 1 force = 0.13228418 -0.13141997 0.03425468 The non-local contrib. to forces atom 1 type 1 force = -0.13636544 0.08076200 0.03203872 atom 2 type 1 force = -0.33995778 0.19252082 0.00629882 atom 3 type 1 force = -0.30925340 -0.15379494 -0.51140806 atom 4 type 1 force = -0.11643211 0.06120621 -0.05425488 atom 5 type 1 force = -0.08658183 0.18540653 -0.02307827 atom 6 type 1 force = -0.43766598 0.41484500 0.16630513 atom 7 type 1 force = 0.11974157 -0.01222221 0.03955841 atom 8 type 1 force = -0.13068295 -0.24542311 -0.05795476 atom 9 type 1 force = -0.00182860 -0.13971528 -0.19166111 atom 10 type 1 force = 0.25521356 0.22627231 0.18509480 atom 11 type 1 force = 0.10400799 -0.15378484 0.63316768 atom 12 type 1 force = 0.49737823 -0.19714120 -0.04871459 atom 13 type 1 force = -0.34542065 -0.15329046 0.04746193 atom 14 type 1 force = 0.04590069 0.27229486 0.02659436 atom 15 type 1 force = -0.14931947 -0.51478626 0.06362929 atom 16 type 1 force = -0.15588761 0.51783257 -0.21150977 atom 17 type 1 force = -0.00653297 -0.02612042 0.07933245 atom 18 type 1 force = 0.29278882 0.38246132 -0.03919249 atom 19 type 1 force = -0.08445202 0.12441504 0.06768413 atom 20 type 1 force = -0.06510185 0.05638074 -0.00037837 atom 21 type 1 force = 0.58972721 -0.14212107 -0.35882966 atom 22 type 1 force = 0.11626283 -0.04941082 -0.10826350 atom 23 type 1 force = -0.33433590 0.13236374 0.12707863 atom 24 type 1 force = -0.10468858 0.04283501 0.00151786 atom 25 type 1 force = 0.39571803 -0.53854937 -0.08462952 atom 26 type 1 force = -0.15168660 -0.02372438 0.00716003 atom 27 type 1 force = -0.10159831 -0.13332919 -0.09504433 atom 28 type 1 force = 0.13565618 -0.01887535 -0.05808742 atom 29 type 1 force = 0.21145378 0.16307839 -0.02702738 atom 30 type 1 force = -0.01161555 0.27131729 0.07581327 atom 31 type 1 force = 0.63315934 -0.31999222 0.03270824 atom 32 type 1 force = -0.07146950 -0.32061779 -0.07071493 atom 33 type 1 force = 0.13043878 0.61763309 -0.24306094 atom 34 type 1 force = -0.33889338 -0.45525526 0.20887450 atom 35 type 1 force = 0.21424950 0.21906504 0.23197451 atom 36 type 1 force = 0.00064470 0.06508973 0.01907835 atom 37 type 1 force = -0.09083608 -0.54805142 -0.37926201 atom 38 type 1 force = 0.09285960 0.07761477 0.17858429 atom 39 type 1 force = 0.17431311 -0.06019347 0.07167617 atom 40 type 1 force = 0.56443958 -0.10310202 0.49637243 atom 41 type 1 force = -0.11519168 0.04088355 -0.44318147 atom 42 type 1 force = 0.10923592 0.13680825 -0.10667409 atom 43 type 1 force = 0.25795200 0.49501978 0.27389196 atom 44 type 1 force = 0.12898884 -0.24536663 -0.54768432 atom 45 type 1 force = -0.21280990 -0.06484241 -0.04800599 atom 46 type 1 force = -0.00976667 -0.23700381 0.02807152 atom 47 type 1 force = -0.00570296 0.11948627 -0.09545180 atom 48 type 1 force = -0.08611897 0.12696197 0.16170776 atom 49 type 1 force = -0.22689458 -0.40498785 0.28928976 atom 50 type 1 force = -0.08661543 0.21250560 0.04271001 atom 51 type 1 force = -0.02158119 0.54861718 0.56121743 atom 52 type 1 force = 0.46747147 0.13165779 0.17280216 atom 53 type 1 force = -0.02853380 -0.04196043 0.23742082 atom 54 type 1 force = -0.36584207 -0.38153763 -0.14402791 atom 55 type 1 force = -0.19777695 0.06340038 -0.03208046 atom 56 type 1 force = 0.26538906 0.10038290 -0.04684081 atom 57 type 1 force = 0.19771122 -0.54590650 -0.54229494 atom 58 type 1 force = 0.02880198 -0.00022238 0.05213940 atom 59 type 1 force = 0.00972643 0.01163025 0.02286774 atom 60 type 1 force = 0.11153957 0.03500572 -0.05021364 atom 61 type 1 force = 0.25808502 -0.08193990 -0.31117766 atom 62 type 1 force = 0.04262859 0.22592955 0.01363114 atom 63 type 1 force = -0.24067198 0.22049741 -0.00431150 atom 64 type 1 force = -0.06128174 -0.05076606 0.04820926 atom 65 type 1 force = 0.01823971 0.21638947 -0.09501858 atom 66 type 1 force = 0.19156804 0.22141708 0.01424359 atom 67 type 1 force = 0.17572017 -0.18221072 -0.32249110 atom 68 type 1 force = 0.13726146 -0.15545179 -0.01467402 atom 69 type 1 force = 0.22210802 -0.01681969 -0.10689882 atom 70 type 1 force = -0.33572437 -0.09923310 0.08063368 atom 71 type 1 force = -0.07524503 0.22244803 0.00412746 atom 72 type 1 force = -0.02762087 -0.18895138 -0.02863402 atom 73 type 1 force = -0.27325856 -0.12687331 0.28706071 atom 74 type 1 force = -0.08481822 0.03262375 0.04073270 atom 75 type 1 force = 0.03884633 0.02393610 0.05437675 atom 76 type 1 force = -0.03559906 -0.25093634 -0.63748624 atom 77 type 1 force = -0.26232228 0.25809016 0.43961527 atom 78 type 1 force = 0.18329266 0.14461544 -0.39298087 atom 79 type 1 force = -0.03403319 0.04287682 -0.10881905 atom 80 type 1 force = -0.09167229 0.00234307 -0.20479734 atom 81 type 1 force = 0.08711367 0.11520612 0.07612165 atom 82 type 1 force = -0.26462551 0.17314007 -0.07889289 atom 83 type 1 force = -0.04608118 0.11590108 -0.10702106 atom 84 type 1 force = -0.18956984 -0.07792984 -0.01952809 atom 85 type 1 force = -0.10300403 -0.07906732 0.08887398 atom 86 type 1 force = -0.01151206 0.01028959 0.02296800 atom 87 type 1 force = -0.49146611 0.15030282 0.18145263 atom 88 type 1 force = -0.02793935 0.03195358 0.19577227 atom 89 type 1 force = 0.08365434 -0.04823781 0.29223745 atom 90 type 1 force = 0.00766481 -0.07258231 0.11959539 atom 91 type 1 force = -0.21377967 0.37438461 0.60700908 atom 92 type 1 force = 0.07262485 0.02817362 0.10494960 atom 93 type 1 force = -0.36818953 0.03564416 0.09514955 atom 94 type 1 force = 0.25054334 -0.10935200 -0.02886966 atom 95 type 1 force = -0.11430185 0.08118420 0.01406135 atom 96 type 1 force = 0.00867845 -0.25262466 -0.21618171 atom 97 type 1 force = 0.39833408 0.14655124 -0.18783552 atom 98 type 1 force = 0.04255523 -0.03279451 0.13693648 atom 99 type 1 force = -0.06230492 -0.24355855 -0.02200208 atom 100 type 1 force = 0.16251782 -0.27406699 0.29269875 atom 101 type 1 force = 0.01322312 -0.19022842 -0.22711402 atom 102 type 1 force = 0.00842121 -0.15606299 -0.12012307 atom 103 type 1 force = -0.16108246 -0.28995816 0.35210308 atom 104 type 1 force = 0.07838462 0.10489275 -0.68266714 atom 105 type 1 force = -0.22073855 0.08266504 0.21409151 atom 106 type 1 force = -0.06503106 0.10393685 0.01463716 atom 107 type 1 force = 0.08958362 -0.07186499 0.02661472 atom 108 type 1 force = 0.08010907 -0.08172676 0.02882027 The ionic contribution to forces atom 1 type 1 force = -1.12401877 0.51559181 -0.04936215 atom 2 type 1 force = -1.63120256 0.48369636 -0.37632495 atom 3 type 1 force = -0.80951933 -1.00730889 -1.52127395 atom 4 type 1 force = -0.51112752 -0.06797288 -0.31393334 atom 5 type 1 force = -0.31311372 1.32083099 -0.13362045 atom 6 type 1 force = -0.13221950 1.77289007 0.79783016 atom 7 type 1 force = 0.73425440 -0.01150556 0.36371944 atom 8 type 1 force = 0.04173587 -1.50907125 -0.01738724 atom 9 type 1 force = 0.53616382 -0.96251664 -1.33162535 atom 10 type 1 force = 1.27339107 0.31920850 1.08383578 atom 11 type 1 force = 0.89890714 -0.48623894 1.59503996 atom 12 type 1 force = 0.55278269 -1.32983444 -0.64226374 atom 13 type 1 force = -1.64282721 -0.83121907 0.33771484 atom 14 type 1 force = -0.26900921 0.83896466 -0.01873364 atom 15 type 1 force = -0.67193896 -1.10609442 -0.55604821 atom 16 type 1 force = -0.83082192 1.81761640 -0.82026459 atom 17 type 1 force = 0.55313677 -0.34117610 0.68906143 atom 18 type 1 force = 1.62996579 1.55755178 0.01798661 atom 19 type 1 force = -0.60938026 0.50750180 0.30476588 atom 20 type 1 force = 0.06254720 0.18134001 0.14815011 atom 21 type 1 force = 2.61341262 -1.03408766 -1.09024817 atom 22 type 1 force = 0.65074150 -0.60829139 -0.41689558 atom 23 type 1 force = -1.83060717 0.06256931 0.70972240 atom 24 type 1 force = -1.08648498 -0.19370578 -0.14397346 atom 25 type 1 force = 0.47727105 -1.35529436 -0.79481857 atom 26 type 1 force = -1.45879011 0.07379620 -0.54719775 atom 27 type 1 force = -0.53929117 0.01593293 -0.50814170 atom 28 type 1 force = 0.19744252 0.33256623 -0.00113514 atom 29 type 1 force = 0.41144546 1.15392751 0.06817265 atom 30 type 1 force = 0.73487171 1.71741094 0.28815084 atom 31 type 1 force = 2.24764346 -0.44365740 0.57788943 atom 32 type 1 force = 0.63611568 -1.61027407 -0.10453626 atom 33 type 1 force = 0.75874100 2.47143260 -0.34150404 atom 34 type 1 force = -0.52306506 -0.85763041 0.96271754 atom 35 type 1 force = 0.47871063 1.31767900 1.27755905 atom 36 type 1 force = -0.73439792 0.79992919 0.03685769 atom 37 type 1 force = 0.61425839 -1.46454285 -1.47609326 atom 38 type 1 force = 1.22904435 0.01803364 0.83528664 atom 39 type 1 force = -0.28511894 -0.18694367 0.18574484 atom 40 type 1 force = 2.04896960 -0.53120838 1.08170514 atom 41 type 1 force = 0.22009661 -0.59115455 -0.67175504 atom 42 type 1 force = 1.62751747 1.03415338 -0.57176013 atom 43 type 1 force = 1.35857491 1.03735572 0.48885655 atom 44 type 1 force = 1.11431434 -0.32575193 -1.57288129 atom 45 type 1 force = -1.59867007 -0.19802749 -0.40540071 atom 46 type 1 force = -0.17283233 -1.48615533 -0.05053110 atom 47 type 1 force = -0.48230772 1.17627641 -0.93548934 atom 48 type 1 force = -1.46420573 0.74982776 0.45995846 atom 49 type 1 force = -1.36115849 -1.89541311 0.77496711 atom 50 type 1 force = -0.37721428 1.08526604 -0.64727066 atom 51 type 1 force = 0.60975155 2.10271046 1.32533984 atom 52 type 1 force = 1.99548472 -0.37267352 0.45982875 atom 53 type 1 force = 0.35934562 -0.63499129 0.81868236 atom 54 type 1 force = -0.88095091 -1.98620947 -0.35658115 atom 55 type 1 force = -1.71407206 -0.40179314 0.16638316 atom 56 type 1 force = 1.49957886 -0.13887456 -0.59063976 atom 57 type 1 force = 1.06039333 -2.51815159 -1.23242451 atom 58 type 1 force = 0.05658038 -0.41955817 0.42264304 atom 59 type 1 force = -0.61961459 -0.50701952 -0.11498775 atom 60 type 1 force = -0.29141311 -0.17268262 -0.31194797 atom 61 type 1 force = -0.30776692 0.11454172 -1.25736856 atom 62 type 1 force = -0.39604819 1.20034703 0.73346351 atom 63 type 1 force = -0.29142594 0.09589727 -0.48323453 atom 64 type 1 force = -1.35257650 0.30502933 0.09777835 atom 65 type 1 force = -0.30189922 0.46701294 -1.04471132 atom 66 type 1 force = 1.24996596 0.79843637 -0.03566508 atom 67 type 1 force = 0.67118011 -0.52366825 -1.40621978 atom 68 type 1 force = 1.39027789 -0.82828895 -0.41007604 atom 69 type 1 force = 0.17559138 0.05841753 -0.62056492 atom 70 type 1 force = -1.24089991 -0.07486740 -0.06562165 atom 71 type 1 force = -0.07708849 1.32759062 -0.31659076 atom 72 type 1 force = 0.65164914 -0.09881168 0.02632274 atom 73 type 1 force = -1.39143410 -1.08963929 1.41423382 atom 74 type 1 force = -1.12374195 0.12812882 0.72377310 atom 75 type 1 force = -0.13632997 0.05687756 0.94017015 atom 76 type 1 force = 0.41336988 -0.74310130 -2.13448326 atom 77 type 1 force = -0.30596269 0.93037574 1.52699598 atom 78 type 1 force = 0.99533046 0.00791853 -1.21122954 atom 79 type 1 force = 0.62231995 0.68108704 -0.02922325 atom 80 type 1 force = -1.07375778 0.41281519 -0.62189989 atom 81 type 1 force = 0.97892704 1.26534485 0.32750361 atom 82 type 1 force = -0.59209271 -0.24890221 -0.68477426 atom 83 type 1 force = 0.46172282 0.05057633 -0.61190190 atom 84 type 1 force = -1.84194192 -0.79611570 -0.19003455 atom 85 type 1 force = -0.70789013 0.37193052 0.56321250 atom 86 type 1 force = -0.24352682 0.40409423 0.71732129 atom 87 type 1 force = -0.36803390 -0.10721751 0.47497945 atom 88 type 1 force = -0.24835828 -0.67494479 0.78772564 atom 89 type 1 force = 0.69216375 -0.35717795 0.47177259 atom 90 type 1 force = 0.48629903 -0.19899155 0.34715529 atom 91 type 1 force = 0.12882455 0.22591597 1.59477332 atom 92 type 1 force = 0.34505431 0.35103105 0.87228037 atom 93 type 1 force = -2.30814180 -0.93566045 0.56323561 atom 94 type 1 force = 1.50276303 0.42805567 -0.66786863 atom 95 type 1 force = -1.16226113 0.65051844 -0.05314760 atom 96 type 1 force = 0.69533356 -0.85434842 -0.54674105 atom 97 type 1 force = 0.87431403 0.22043773 -0.46965247 atom 98 type 1 force = -0.04927805 0.24597753 1.39638673 atom 99 type 1 force = -0.97711503 -0.72756915 0.20639332 atom 100 type 1 force = 1.18386517 -0.57095167 1.21565152 atom 101 type 1 force = 0.18096721 -0.22805358 -0.89958643 atom 102 type 1 force = 0.85686956 0.26242615 0.08707509 atom 103 type 1 force = -0.57849178 -0.46303571 1.62806585 atom 104 type 1 force = 1.15138859 0.57131131 -2.17053098 atom 105 type 1 force = -1.56480904 0.93462616 1.00573241 atom 106 type 1 force = -1.09922955 1.15765896 0.22111270 atom 107 type 1 force = -0.16592126 -0.37036327 0.07213450 atom 108 type 1 force = -1.11997132 -0.70970100 0.30435822 The local contribution to forces atom 1 type 1 force = 1.04011458 -0.46402327 0.06523064 atom 2 type 1 force = 1.35447318 -0.32393764 0.40368608 atom 3 type 1 force = 0.55627237 0.96714539 1.20151718 atom 4 type 1 force = 0.43677831 0.10422669 0.27800891 atom 5 type 1 force = 0.25900725 -1.21996373 0.11764374 atom 6 type 1 force = -0.35418002 -1.42849649 -0.68077057 atom 7 type 1 force = -0.66632108 0.00357093 -0.33905461 atom 8 type 1 force = -0.10312163 1.38256209 -0.00831219 atom 9 type 1 force = -0.53214079 0.88552686 1.22400807 atom 10 type 1 force = -1.13099941 -0.20137417 -0.97873086 atom 11 type 1 force = -0.79400469 0.30886766 -0.85345373 atom 12 type 1 force = -0.19147403 1.19409792 0.61575874 atom 13 type 1 force = 1.43011730 0.74857195 -0.30861130 atom 14 type 1 force = 0.28966203 -0.70384601 0.03189260 atom 15 type 1 force = 0.58291031 0.70864358 0.67585173 atom 16 type 1 force = 0.77853029 -1.40834511 0.62930729 atom 17 type 1 force = -0.55806673 0.32303015 -0.63600006 atom 18 type 1 force = -1.49145000 -1.36695562 -0.03377307 atom 19 type 1 force = 0.55564855 -0.43074498 -0.26271378 atom 20 type 1 force = -0.10504408 -0.14367724 -0.14905939 atom 21 type 1 force = -2.13787928 0.91354905 0.89920648 atom 22 type 1 force = -0.58886070 0.58035305 0.35403935 atom 23 type 1 force = 1.65639829 0.00726076 -0.63777263 atom 24 type 1 force = 1.01942873 0.21732798 0.13976815 atom 25 type 1 force = -0.16400926 1.02239321 0.72714415 atom 26 type 1 force = 1.37645292 -0.08614878 0.54849999 atom 27 type 1 force = 0.48914240 -0.07776599 0.45726829 atom 28 type 1 force = -0.11266573 -0.34128411 -0.02954985 atom 29 type 1 force = -0.29496051 -1.06374194 -0.08391096 atom 30 type 1 force = -0.73991125 -1.54575440 -0.23747217 atom 31 type 1 force = -1.65742726 0.14174039 -0.59696145 atom 32 type 1 force = -0.66964736 1.43883017 0.06652637 atom 33 type 1 force = -0.67774157 -2.14466923 0.20487245 atom 34 type 1 force = 0.35593285 0.61086649 -0.85100199 atom 35 type 1 force = -0.37530631 -1.19713904 -1.15895258 atom 36 type 1 force = 0.73451341 -0.75460493 -0.02503113 atom 37 type 1 force = -0.75188086 0.87673260 1.17792860 atom 38 type 1 force = -1.17173923 0.02397636 -0.73226528 atom 39 type 1 force = 0.37745635 0.15382175 -0.15242845 atom 40 type 1 force = -1.62897235 0.48257319 -0.79569479 atom 41 type 1 force = -0.32720213 0.70929745 0.03066412 atom 42 type 1 force = -1.56500061 -0.95020698 0.51437428 atom 43 type 1 force = -1.14639925 -0.48570324 -0.24210548 atom 44 type 1 force = -1.00627997 -0.00287004 0.99577612 atom 45 type 1 force = 1.46075513 0.15362149 0.37263207 atom 46 type 1 force = 0.17054202 1.34907491 0.06067034 atom 47 type 1 force = 0.47757089 -1.10662423 0.87403920 atom 48 type 1 force = 1.41250211 -0.67644598 -0.37109541 atom 49 type 1 force = 1.21880225 1.68267580 -0.60713551 atom 50 type 1 force = 0.33113359 -0.97241543 0.66573340 atom 51 type 1 force = -0.66323201 -1.61394970 -0.72823957 atom 52 type 1 force = -1.69406822 0.47544269 -0.33782377 atom 53 type 1 force = -0.37850370 0.60924212 -0.68707041 atom 54 type 1 force = 0.63851069 1.74353751 0.25204665 atom 55 type 1 force = 1.59986909 0.43580986 -0.18429064 atom 56 type 1 force = -1.36639858 0.19476249 0.57393946 atom 57 type 1 force = -0.78774658 1.88841758 0.46399853 atom 58 type 1 force = -0.03686746 0.42053329 -0.38904857 atom 59 type 1 force = 0.62633903 0.51472320 0.13024993 atom 60 type 1 force = 0.35911029 0.19279781 0.28315020 atom 61 type 1 force = 0.44650743 -0.15219568 1.09844331 atom 62 type 1 force = 0.41349835 -1.09815393 -0.72381285 atom 63 type 1 force = 0.15251351 0.01876960 0.49881159 atom 64 type 1 force = 1.31123819 -0.33424426 -0.06753179 atom 65 type 1 force = 0.30709961 -0.35256307 0.98842856 atom 66 type 1 force = -1.14915669 -0.68164239 0.03473692 atom 67 type 1 force = -0.56751335 0.41451985 1.20915458 atom 68 type 1 force = -1.30556359 0.73614201 0.40450107 atom 69 type 1 force = -0.05838935 -0.07052990 0.56343464 atom 70 type 1 force = 1.05690979 0.02482469 0.10827256 atom 71 type 1 force = 0.03898750 -1.19648411 0.31724741 atom 72 type 1 force = -0.66401022 0.00019193 -0.04086982 atom 73 type 1 force = 1.22902223 1.01379857 -1.24128978 atom 74 type 1 force = 1.07788183 -0.10829429 -0.69801226 atom 75 type 1 force = 0.15772177 -0.04374502 -0.90770085 atom 76 type 1 force = -0.42415051 0.61160470 1.78655277 atom 77 type 1 force = 0.03647657 -0.80779231 -1.02734320 atom 78 type 1 force = -0.90375064 0.06364416 1.01154978 atom 79 type 1 force = -0.64137075 -0.65330660 -0.02430101 atom 80 type 1 force = 1.02167712 -0.40831826 0.51679996 atom 81 type 1 force = -0.91622463 -1.18299511 -0.27155954 atom 82 type 1 force = 0.35892800 0.36259554 0.63680467 atom 83 type 1 force = -0.48401818 0.01499042 0.55533822 atom 84 type 1 force = 1.72008650 0.74677918 0.17461394 atom 85 type 1 force = 0.65376467 -0.40787949 -0.51712043 atom 86 type 1 force = 0.23817813 -0.39400973 -0.69976117 atom 87 type 1 force = -0.04926256 0.22811942 -0.38963010 atom 88 type 1 force = 0.24586261 0.70571346 -0.68588885 atom 89 type 1 force = -0.64664916 0.33019909 -0.30646861 atom 90 type 1 force = -0.48206352 0.16327049 -0.28369076 atom 91 type 1 force = -0.40219147 0.31486009 -0.80156893 atom 92 type 1 force = -0.30525884 -0.33108438 -0.80849600 atom 93 type 1 force = 2.07891015 0.96237344 -0.50080108 atom 94 type 1 force = -1.36843742 -0.48269425 0.64985510 atom 95 type 1 force = 1.08068727 -0.59255825 0.05945268 atom 96 type 1 force = -0.68112252 0.71920248 0.44315616 atom 97 type 1 force = -0.63551609 -0.14474801 0.37094487 atom 98 type 1 force = 0.07561483 -0.26943673 -1.31357224 atom 99 type 1 force = 0.94200025 0.61076652 -0.21835068 atom 100 type 1 force = -1.10174911 0.43159377 -1.05963835 atom 101 type 1 force = -0.17778766 0.13598721 0.78172319 atom 102 type 1 force = -0.84849527 -0.34561048 -0.15251058 atom 103 type 1 force = 0.48481610 0.28405495 -1.42464553 atom 104 type 1 force = -0.95917261 -0.50336432 1.53519085 atom 105 type 1 force = 1.45776226 -0.89676087 -0.89417280 atom 106 type 1 force = 1.05572224 -1.09846727 -0.21822528 atom 107 type 1 force = 0.22162946 0.32838023 -0.05816935 atom 108 type 1 force = 1.17800498 0.65392026 -0.29542330 The core correction contribution to forces atom 1 type 1 force = 0.01382571 -0.00828436 -0.00282744 atom 2 type 1 force = 0.02414307 -0.01376066 0.00043162 atom 3 type 1 force = 0.02250022 0.01330941 0.03812322 atom 4 type 1 force = 0.01202179 -0.00623769 0.00565097 atom 5 type 1 force = 0.00878308 -0.01789606 0.00255956 atom 6 type 1 force = 0.03168784 -0.03380621 -0.01418610 atom 7 type 1 force = -0.01184223 0.00116168 -0.00401728 atom 8 type 1 force = 0.01121986 0.02226880 0.00431968 atom 9 type 1 force = -0.00173014 0.01260690 0.01875337 atom 10 type 1 force = -0.02404971 -0.02054569 -0.01751493 atom 11 type 1 force = -0.00883307 0.01221605 -0.05024070 atom 12 type 1 force = -0.03956249 0.01706424 0.00553715 atom 13 type 1 force = 0.02606651 0.01341244 -0.00361479 atom 14 type 1 force = -0.00417477 -0.02413527 -0.00204189 atom 15 type 1 force = 0.01232583 0.03850524 -0.00106165 atom 16 type 1 force = 0.01549556 -0.03945978 0.01521085 atom 17 type 1 force = 0.00073527 0.00277222 -0.00833318 atom 18 type 1 force = -0.02588269 -0.03322714 0.00225010 atom 19 type 1 force = 0.00875216 -0.01275352 -0.00699773 atom 20 type 1 force = 0.00687472 -0.00598217 0.00004572 atom 21 type 1 force = -0.04644062 0.01132006 0.02959337 atom 22 type 1 force = -0.01090290 0.00477337 0.01063690 atom 23 type 1 force = 0.03073509 -0.01210623 -0.01224118 atom 24 type 1 force = 0.01088963 -0.00409657 0.00041186 atom 25 type 1 force = -0.03045018 0.04490456 0.00673194 atom 26 type 1 force = 0.01495783 0.00243941 -0.00058538 atom 27 type 1 force = 0.00894706 0.00959256 0.00776330 atom 28 type 1 force = -0.01380146 0.00172859 0.00562025 atom 29 type 1 force = -0.01917737 -0.01546147 0.00216256 atom 30 type 1 force = 0.00104458 -0.02700989 -0.00773860 atom 31 type 1 force = -0.05033121 0.02533319 -0.00445573 atom 32 type 1 force = 0.00572779 0.02893041 0.00670974 atom 33 type 1 force = -0.01071240 -0.05053234 0.01940742 atom 34 type 1 force = 0.02666777 0.03526517 -0.01599524 atom 35 type 1 force = -0.01797051 -0.01984504 -0.02090264 atom 36 type 1 force = -0.00008889 -0.00692637 -0.00195252 atom 37 type 1 force = 0.00547776 0.04175698 0.03126697 atom 38 type 1 force = -0.00924493 -0.00720607 -0.01733394 atom 39 type 1 force = -0.01478025 0.00489481 -0.00637325 atom 40 type 1 force = -0.04267039 0.00785744 -0.03847268 atom 41 type 1 force = 0.00975500 -0.00146902 0.03276221 atom 42 type 1 force = -0.01088773 -0.01403896 0.01041535 atom 43 type 1 force = -0.02042331 -0.03555673 -0.02190368 atom 44 type 1 force = -0.01097159 0.01687735 0.04208617 atom 45 type 1 force = 0.02221713 0.00685064 0.00505795 atom 46 type 1 force = 0.00047616 0.02297816 -0.00202264 atom 47 type 1 force = 0.00065034 -0.01212709 0.00991507 atom 48 type 1 force = 0.00849274 -0.01258759 -0.01560057 atom 49 type 1 force = 0.01757619 0.03584986 -0.02372855 atom 50 type 1 force = 0.00777087 -0.01845752 -0.00224858 atom 51 type 1 force = 0.00073520 -0.04617372 -0.04418553 atom 52 type 1 force = -0.03902214 -0.00832169 -0.01335265 atom 53 type 1 force = 0.00332491 0.00408698 -0.02245281 atom 54 type 1 force = 0.02904066 0.03293333 0.01036303 atom 55 type 1 force = 0.01955453 -0.00601476 0.00319477 atom 56 type 1 force = -0.02211031 -0.00809560 0.00598385 atom 57 type 1 force = -0.01655754 0.04713506 0.04483176 atom 58 type 1 force = -0.00314635 -0.00008370 -0.00542391 atom 59 type 1 force = -0.00102912 -0.00125040 -0.00246299 atom 60 type 1 force = -0.01136569 -0.00346379 0.00499241 atom 61 type 1 force = -0.02081750 0.00699044 0.02691413 atom 62 type 1 force = -0.00259549 -0.01899477 -0.00145563 atom 63 type 1 force = 0.02001748 -0.01698289 0.00295242 atom 64 type 1 force = 0.00643465 0.00524771 -0.00502710 atom 65 type 1 force = -0.00084581 -0.01973424 0.00941493 atom 66 type 1 force = -0.01792278 -0.01804790 -0.00277954 atom 67 type 1 force = -0.01393940 0.01530923 0.02826891 atom 68 type 1 force = -0.01404840 0.01568016 0.00125238 atom 69 type 1 force = -0.01968506 0.00120896 0.00986503 atom 70 type 1 force = 0.02824771 0.00882199 -0.00714426 atom 71 type 1 force = 0.00562720 -0.02097586 -0.00028345 atom 72 type 1 force = 0.00264534 0.01732209 0.00261907 atom 73 type 1 force = 0.02350682 0.01122876 -0.02549754 atom 74 type 1 force = 0.00824547 -0.00331842 -0.00420190 atom 75 type 1 force = -0.00385727 -0.00243785 -0.00546511 atom 76 type 1 force = 0.00266177 0.01949069 0.05186916 atom 77 type 1 force = 0.02014021 -0.01920029 -0.03312066 atom 78 type 1 force = -0.01683949 -0.01273712 0.03486845 atom 79 type 1 force = 0.00331098 -0.00504793 0.00965338 atom 80 type 1 force = 0.00947235 -0.00101448 0.01849291 atom 81 type 1 force = -0.00934869 -0.01232902 -0.00815869 atom 82 type 1 force = 0.01807349 -0.01314070 0.00743002 atom 83 type 1 force = 0.00447196 -0.01012652 0.01039927 atom 84 type 1 force = 0.01959973 0.00799947 0.00230156 atom 85 type 1 force = 0.00890534 0.00595070 -0.00776809 atom 86 type 1 force = 0.00124088 -0.00143190 -0.00269848 atom 87 type 1 force = 0.03616928 -0.01011855 -0.01498426 atom 88 type 1 force = 0.00241697 -0.00031694 -0.01545845 atom 89 type 1 force = -0.00681034 0.00387410 -0.02447633 atom 90 type 1 force = -0.00077133 0.00587506 -0.01079285 atom 91 type 1 force = 0.01782197 -0.03085258 -0.05048851 atom 92 type 1 force = -0.00735622 -0.00297422 -0.01080358 atom 93 type 1 force = 0.03220913 -0.00044778 -0.00808972 atom 94 type 1 force = -0.02182110 0.00887505 0.00331133 atom 95 type 1 force = 0.01227257 -0.00871404 -0.00150642 atom 96 type 1 force = -0.00175025 0.02359810 0.01932241 atom 97 type 1 force = -0.03097360 -0.01216715 0.01699799 atom 98 type 1 force = -0.00427283 0.00362700 -0.01384476 atom 99 type 1 force = 0.00560382 0.02152547 0.00214127 atom 100 type 1 force = -0.01548997 0.02208379 -0.02566031 atom 101 type 1 force = -0.00084346 0.01732982 0.02140242 atom 102 type 1 force = -0.00124294 0.01369537 0.01076669 atom 103 type 1 force = 0.01461169 0.02290392 -0.03086872 atom 104 type 1 force = -0.00505439 -0.00675692 0.05223545 atom 105 type 1 force = 0.02007321 -0.00689673 -0.01854567 atom 106 type 1 force = 0.00674484 -0.01002155 -0.00104718 atom 107 type 1 force = -0.00931842 0.00738683 -0.00269710 atom 108 type 1 force = -0.00573486 0.00617567 -0.00346476 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = 0.00000000 0.00000000 0.00000000 atom 19 type 1 force = 0.00000000 0.00000000 0.00000000 atom 20 type 1 force = 0.00000000 0.00000000 0.00000000 atom 21 type 1 force = 0.00000000 0.00000000 0.00000000 atom 22 type 1 force = 0.00000000 0.00000000 0.00000000 atom 23 type 1 force = 0.00000000 0.00000000 0.00000000 atom 24 type 1 force = 0.00000000 0.00000000 0.00000000 atom 25 type 1 force = 0.00000000 0.00000000 0.00000000 atom 26 type 1 force = 0.00000000 0.00000000 0.00000000 atom 27 type 1 force = 0.00000000 0.00000000 0.00000000 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 0.00000000 0.00000000 atom 32 type 1 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 1 force = 0.00000000 0.00000000 0.00000000 atom 38 type 1 force = 0.00000000 0.00000000 0.00000000 atom 39 type 1 force = 0.00000000 0.00000000 0.00000000 atom 40 type 1 force = 0.00000000 0.00000000 0.00000000 atom 41 type 1 force = 0.00000000 0.00000000 0.00000000 atom 42 type 1 force = 0.00000000 0.00000000 0.00000000 atom 43 type 1 force = 0.00000000 0.00000000 0.00000000 atom 44 type 1 force = 0.00000000 0.00000000 0.00000000 atom 45 type 1 force = 0.00000000 0.00000000 0.00000000 atom 46 type 1 force = 0.00000000 0.00000000 0.00000000 atom 47 type 1 force = 0.00000000 0.00000000 0.00000000 atom 48 type 1 force = 0.00000000 0.00000000 0.00000000 atom 49 type 1 force = 0.00000000 0.00000000 0.00000000 atom 50 type 1 force = 0.00000000 0.00000000 0.00000000 atom 51 type 1 force = 0.00000000 0.00000000 0.00000000 atom 52 type 1 force = 0.00000000 0.00000000 0.00000000 atom 53 type 1 force = 0.00000000 0.00000000 0.00000000 atom 54 type 1 force = 0.00000000 0.00000000 0.00000000 atom 55 type 1 force = 0.00000000 0.00000000 0.00000000 atom 56 type 1 force = 0.00000000 0.00000000 0.00000000 atom 57 type 1 force = 0.00000000 0.00000000 0.00000000 atom 58 type 1 force = 0.00000000 0.00000000 0.00000000 atom 59 type 1 force = 0.00000000 0.00000000 0.00000000 atom 60 type 1 force = 0.00000000 0.00000000 0.00000000 atom 61 type 1 force = 0.00000000 0.00000000 0.00000000 atom 62 type 1 force = 0.00000000 0.00000000 0.00000000 atom 63 type 1 force = 0.00000000 0.00000000 0.00000000 atom 64 type 1 force = 0.00000000 0.00000000 0.00000000 atom 65 type 1 force = 0.00000000 0.00000000 0.00000000 atom 66 type 1 force = 0.00000000 0.00000000 0.00000000 atom 67 type 1 force = 0.00000000 0.00000000 0.00000000 atom 68 type 1 force = 0.00000000 0.00000000 0.00000000 atom 69 type 1 force = 0.00000000 0.00000000 0.00000000 atom 70 type 1 force = 0.00000000 0.00000000 0.00000000 atom 71 type 1 force = 0.00000000 0.00000000 0.00000000 atom 72 type 1 force = 0.00000000 0.00000000 0.00000000 atom 73 type 1 force = 0.00000000 0.00000000 0.00000000 atom 74 type 1 force = 0.00000000 0.00000000 0.00000000 atom 75 type 1 force = 0.00000000 0.00000000 0.00000000 atom 76 type 1 force = 0.00000000 0.00000000 0.00000000 atom 77 type 1 force = 0.00000000 0.00000000 0.00000000 atom 78 type 1 force = 0.00000000 0.00000000 0.00000000 atom 79 type 1 force = 0.00000000 0.00000000 0.00000000 atom 80 type 1 force = 0.00000000 0.00000000 0.00000000 atom 81 type 1 force = 0.00000000 0.00000000 0.00000000 atom 82 type 1 force = 0.00000000 0.00000000 0.00000000 atom 83 type 1 force = 0.00000000 0.00000000 0.00000000 atom 84 type 1 force = 0.00000000 0.00000000 0.00000000 atom 85 type 1 force = 0.00000000 0.00000000 0.00000000 atom 86 type 1 force = 0.00000000 0.00000000 0.00000000 atom 87 type 1 force = 0.00000000 0.00000000 0.00000000 atom 88 type 1 force = 0.00000000 0.00000000 0.00000000 atom 89 type 1 force = 0.00000000 0.00000000 0.00000000 atom 90 type 1 force = 0.00000000 0.00000000 0.00000000 atom 91 type 1 force = 0.00000000 0.00000000 0.00000000 atom 92 type 1 force = 0.00000000 0.00000000 0.00000000 atom 93 type 1 force = 0.00000000 0.00000000 0.00000000 atom 94 type 1 force = 0.00000000 0.00000000 0.00000000 atom 95 type 1 force = 0.00000000 0.00000000 0.00000000 atom 96 type 1 force = 0.00000000 0.00000000 0.00000000 atom 97 type 1 force = 0.00000000 0.00000000 0.00000000 atom 98 type 1 force = 0.00000000 0.00000000 0.00000000 atom 99 type 1 force = 0.00000000 0.00000000 0.00000000 atom 100 type 1 force = 0.00000000 0.00000000 0.00000000 atom 101 type 1 force = 0.00000000 0.00000000 0.00000000 atom 102 type 1 force = 0.00000000 0.00000000 0.00000000 atom 103 type 1 force = 0.00000000 0.00000000 0.00000000 atom 104 type 1 force = 0.00000000 0.00000000 0.00000000 atom 105 type 1 force = 0.00000000 0.00000000 0.00000000 atom 106 type 1 force = 0.00000000 0.00000000 0.00000000 atom 107 type 1 force = 0.00000000 0.00000000 0.00000000 atom 108 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00008410 0.00007760 0.00001114 atom 2 type 1 force = -0.00011244 0.00015185 -0.00002402 atom 3 type 1 force = -0.00008090 -0.00012086 0.00001614 atom 4 type 1 force = 0.00002319 0.00002472 0.00004830 atom 5 type 1 force = 0.00007330 0.00014251 -0.00006964 atom 6 type 1 force = 0.00015842 0.00008838 -0.00015042 atom 7 type 1 force = 0.00012460 0.00009990 -0.00003054 atom 8 type 1 force = 0.00009740 -0.00002617 -0.00002710 atom 9 type 1 force = 0.00003899 -0.00008145 0.00003282 atom 10 type 1 force = 0.00006084 -0.00013007 -0.00004658 atom 11 type 1 force = 0.00009320 0.00001756 -0.00005304 atom 12 type 1 force = -0.00010850 -0.00007639 0.00005508 atom 13 type 1 force = -0.00012012 -0.00004609 0.00006561 atom 14 type 1 force = -0.00012769 -0.00019219 -0.00003414 atom 15 type 1 force = -0.00007641 -0.00009598 -0.00008257 atom 16 type 1 force = -0.00004890 0.00006948 -0.00010420 atom 17 type 1 force = 0.00012824 -0.00004220 -0.00009502 atom 18 type 1 force = 0.00005452 0.00001826 -0.00001081 atom 19 type 1 force = 0.00003581 -0.00010825 -0.00007079 atom 20 type 1 force = 0.00009788 -0.00014841 -0.00004541 atom 21 type 1 force = 0.00008919 -0.00002977 0.00005597 atom 22 type 1 force = 0.00009183 -0.00015954 -0.00003456 atom 23 type 1 force = -0.00009524 -0.00017092 -0.00004855 atom 24 type 1 force = -0.00008774 0.00001415 0.00003948 atom 25 type 1 force = -0.00014535 0.00020194 -0.00002169 atom 26 type 1 force = -0.00012745 -0.00000612 -0.00001538 atom 27 type 1 force = -0.00008880 -0.00002898 0.00001856 atom 28 type 1 force = -0.00015245 0.00009450 0.00004585 atom 29 type 1 force = -0.00015905 0.00006981 -0.00001583 atom 30 type 1 force = 0.00011311 0.00016047 0.00000653 atom 31 type 1 force = 0.00012571 0.00005901 -0.00016464 atom 32 type 1 force = 0.00002566 -0.00017043 0.00000010 atom 33 type 1 force = 0.00000242 0.00003258 0.00002622 atom 34 type 1 force = 0.00006104 0.00009227 -0.00006863 atom 35 type 1 force = -0.00007203 0.00008548 -0.00007037 atom 36 type 1 force = -0.00011109 0.00005815 -0.00008049 atom 37 type 1 force = -0.00000012 0.00018018 -0.00002648 atom 38 type 1 force = 0.00012636 -0.00005415 0.00008358 atom 39 type 1 force = -0.00010373 -0.00005003 -0.00008328 atom 40 type 1 force = -0.00000151 -0.00013019 -0.00001546 atom 41 type 1 force = 0.00010141 0.00000409 -0.00005220 atom 42 type 1 force = 0.00010102 -0.00001858 -0.00003494 atom 43 type 1 force = 0.00000740 0.00008269 -0.00005645 atom 44 type 1 force = -0.00000649 -0.00001291 -0.00002370 atom 45 type 1 force = 0.00001845 0.00015075 -0.00003954 atom 46 type 1 force = 0.00003823 -0.00015902 -0.00004134 atom 47 type 1 force = -0.00001155 0.00014135 0.00002943 atom 48 type 1 force = -0.00006394 0.00007857 -0.00007176 atom 49 type 1 force = -0.00011837 -0.00009723 -0.00000963 atom 50 type 1 force = -0.00007887 0.00010993 -0.00000339 atom 51 type 1 force = -0.00001372 -0.00008669 -0.00006121 atom 52 type 1 force = 0.00002882 -0.00006426 0.00004455 atom 53 type 1 force = 0.00006363 -0.00012554 0.00002420 atom 54 type 1 force = -0.00006414 -0.00012429 0.00000112 atom 55 type 1 force = -0.00008558 -0.00002683 0.00008728 atom 56 type 1 force = 0.00010771 -0.00003041 0.00005304 atom 57 type 1 force = 0.00008020 -0.00010767 0.00001031 atom 58 type 1 force = 0.00001817 -0.00004010 0.00006192 atom 59 type 1 force = -0.00007291 -0.00011926 -0.00002242 atom 60 type 1 force = -0.00009953 -0.00014414 -0.00007260 atom 61 type 1 force = -0.00011256 0.00008659 0.00003430 atom 62 type 1 force = -0.00012477 0.00008794 0.00005017 atom 63 type 1 force = 0.00016830 0.00005223 0.00009299 atom 64 type 1 force = -0.00012370 0.00016461 -0.00007204 atom 65 type 1 force = -0.00010644 0.00009309 0.00000312 atom 66 type 1 force = 0.00004212 0.00012813 0.00000661 atom 67 type 1 force = 0.00009076 0.00006198 0.00013201 atom 68 type 1 force = 0.00003383 0.00014409 -0.00002182 atom 69 type 1 force = 0.00000839 -0.00008264 -0.00005645 atom 70 type 1 force = -0.00002990 0.00009293 0.00009424 atom 71 type 1 force = 0.00007372 0.00004355 -0.00003468 atom 72 type 1 force = 0.00011329 -0.00001223 -0.00002551 atom 73 type 1 force = -0.00011087 -0.00007277 0.00009741 atom 74 type 1 force = -0.00014304 0.00000010 0.00005557 atom 75 type 1 force = -0.00001004 0.00001741 0.00004287 atom 76 type 1 force = 0.00001581 -0.00006994 -0.00003117 atom 77 type 1 force = 0.00017246 0.00002937 0.00005000 atom 78 type 1 force = 0.00003284 -0.00010997 0.00001693 atom 79 type 1 force = 0.00010069 -0.00002813 0.00000584 atom 80 type 1 force = -0.00008635 0.00001203 -0.00008956 atom 81 type 1 force = 0.00004816 0.00001252 0.00000831 atom 82 type 1 force = -0.00001805 -0.00009959 0.00002797 atom 83 type 1 force = 0.00010890 -0.00002820 0.00003049 atom 84 type 1 force = -0.00003719 -0.00009922 -0.00006925 atom 85 type 1 force = -0.00013510 0.00005301 -0.00006705 atom 86 type 1 force = -0.00011957 -0.00001307 0.00004356 atom 87 type 1 force = 0.00013206 -0.00001962 0.00004781 atom 88 type 1 force = -0.00002492 -0.00005558 0.00005642 atom 89 type 1 force = 0.00008438 -0.00008276 -0.00001135 atom 90 type 1 force = 0.00015048 0.00003214 0.00004606 atom 91 type 1 force = 0.00007945 -0.00004434 0.00006930 atom 92 type 1 force = 0.00004008 -0.00003418 0.00002472 atom 93 type 1 force = -0.00007803 -0.00009906 0.00002057 atom 94 type 1 force = 0.00008418 0.00005716 0.00009910 atom 95 type 1 force = -0.00009716 -0.00000920 0.00006901 atom 96 type 1 force = 0.00003205 0.00008961 0.00008991 atom 97 type 1 force = -0.00004020 -0.00003676 0.00004676 atom 98 type 1 force = -0.00005798 0.00008961 0.00007237 atom 99 type 1 force = -0.00013465 -0.00000531 0.00006057 atom 100 type 1 force = 0.00004523 0.00000842 0.00006290 atom 101 type 1 force = 0.00012731 0.00002252 -0.00011835 atom 102 type 1 force = 0.00014014 0.00002059 0.00003166 atom 103 type 1 force = 0.00018340 0.00004998 0.00003483 atom 104 type 1 force = 0.00014941 0.00003706 0.00004667 atom 105 type 1 force = -0.00017230 0.00009672 0.00006620 atom 106 type 1 force = -0.00015053 0.00006869 0.00006353 atom 107 type 1 force = -0.00012324 -0.00008832 -0.00003243 atom 108 type 1 force = -0.00012374 -0.00008813 -0.00003576 Total force = 6.865167 Total SCF correction = 0.001499 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1585.75 0.01118858 -0.00018216 -0.00039728 1645.90 -26.80 -58.44 -0.00018216 0.01058520 0.00034934 -26.80 1557.14 51.39 -0.00039728 0.00034934 0.01056537 -58.44 51.39 1554.22 kinetic stress (kbar) 3162.07 0.21 -0.12 0.21 3162.16 0.34 -0.12 0.34 3165.11 local stress (kbar) -631.85 71.03 10.18 71.03 -736.89 25.16 10.18 25.16 -890.74 nonloc. stress (kbar) 1381.48 -2.72 -10.80 -2.72 1363.39 8.11 -10.80 8.11 1357.80 hartree stress (kbar) 109.61 -18.72 11.88 -18.72 214.02 -17.08 11.88 -17.08 297.57 exc-cor stress (kbar) -44.18 0.00 0.00 0.00 -44.18 0.00 0.00 0.00 -44.18 corecor stress (kbar) -779.84 0.43 1.30 0.43 -777.84 -1.10 1.30 -1.10 -777.15 ewald stress (kbar) -1551.39 -77.03 -70.89 -77.03 -1623.52 35.96 -70.89 35.96 -1554.18 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D3 stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file pwscf.save/ init_run : 42.29s CPU 42.78s WALL ( 1 calls) electrons : 17563.34s CPU 17656.67s WALL ( 1 calls) forces : 5.78s CPU 6.04s WALL ( 1 calls) stress : 140.36s CPU 141.01s WALL ( 1 calls) Called by init_run: wfcinit : 41.97s CPU 42.45s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 1 calls) wfcinit:wfcr : 41.59s CPU 41.99s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) hinit0 : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 17512.72s CPU 17604.14s WALL ( 18 calls) sum_band : 49.46s CPU 49.93s WALL ( 18 calls) v_of_rho : 0.89s CPU 0.91s WALL ( 18 calls) v_h : 0.07s CPU 0.07s WALL ( 18 calls) v_xc : 0.86s CPU 0.87s WALL ( 20 calls) mix_rho : 0.21s CPU 0.34s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.56s WALL ( 37 calls) regterg : 17501.00s CPU 17591.69s WALL ( 18 calls) Called by sum_band: Called by *egterg: h_psi : 297.67s CPU 300.65s WALL ( 59 calls) g_psi : 0.73s CPU 0.74s WALL ( 40 calls) rdiaghg : 16466.36s CPU 16510.55s WALL ( 57 calls) regterg:over : 327.68s CPU 332.86s WALL ( 40 calls) regterg:upda : 135.59s CPU 135.97s WALL ( 40 calls) regterg:last : 112.81s CPU 113.16s WALL ( 19 calls) Called by h_psi: h_psi:pot : 296.23s CPU 299.16s WALL ( 59 calls) h_psi:calbec : 53.56s CPU 54.22s WALL ( 59 calls) vloc_psi : 191.12s CPU 192.64s WALL ( 59 calls) add_vuspsi : 51.56s CPU 52.30s WALL ( 59 calls) General routines calbec : 60.33s CPU 61.03s WALL ( 64 calls) fft : 0.35s CPU 0.37s WALL ( 62 calls) ffts : 0.06s CPU 0.07s WALL ( 18 calls) fftw : 209.20s CPU 210.86s WALL ( 225646 calls) Parallel routines fft_scatt_xy : 39.98s CPU 40.30s WALL ( 225726 calls) fft_scatt_yz : 88.63s CPU 89.42s WALL ( 225726 calls) PWSCF : 4h56m CPU 4h57m WALL This run was terminated on: 6:42:24 15Mar2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=