14-Jan-2013 meshr mse ng mxl 400 35 15 3 data read in go=go file=data/ni brvtyp=fcc a= 6.67000 c/a= 0.00000 b/a= 0.00000 alpha= 0.0 beta= 0.0 gamma= 0.0 edelt=1.0E-03 ewidth= 1.200 reltyp=nrl sdftyp=mjw magtyp=mag record=2nd outtyp=update bzqlty=4 maxitr=100 pmix=0.02000 ntyp= 1 natm= 1 ncmpx= 1 complex energy mesh 1( -1.2000, 0.0000) 2( -1.1998, 0.0030) 3( -1.1990, 0.0070) 4( -1.1970, 0.0121) 5( -1.1928, 0.0186) 6( -1.1849, 0.0267) 7( -1.1710, 0.0368) 8( -1.1478, 0.0489) 9( -1.1111, 0.0629) 10( -1.0562, 0.0779) 11( -0.9792, 0.0930) 12( -0.8787, 0.1063) 13( -0.7577, 0.1158) 14( -0.6240, 0.1199) 15( -0.4891, 0.1179) 16( -0.3646, 0.1104) 17( -0.2591, 0.0988) 18( -0.1764, 0.0850) 19( -0.1156, 0.0708) 20( -0.0735, 0.0575) 21( -0.0455, 0.0458) 22( -0.0276, 0.0360) 23( -0.0165, 0.0280) 24( -0.0098, 0.0216) 25( -0.0057, 0.0165) 26( -0.0033, 0.0126) 27( -0.0019, 0.0096) 28( -0.0011, 0.0073) 29( -0.0006, 0.0055) 30( -0.0004, 0.0042) 31( -0.0002, 0.0032) 32( -0.0001, 0.0024) 33( -0.0001, 0.0018) 34( 0.0000, 0.0014) 35( 0.0000, 0.0010) file to be accessed=data/ni lattice constant bravais=fcc a= 6.67000 c/a= 1.0000 b/a= 1.0000 alpha= 90.00 beta= 90.00 gamma= 90.00 primitive translation vectors a=( 0.00000 0.50000 0.50000) b=( 0.50000 0.00000 0.50000) c=( 0.50000 0.50000 0.00000) type of site type=Ni rmt=0.35355 field= 0.000 lmxtyp= 2 component= 1 anclr= 28. conc= 1.0000 atoms in the unit cell position= 0.00000000 0.00000000 0.00000000 type=Ni ew= 0.09998 ez= 0.80300 preta= 0.44780 eta= 0.44780 isymop= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 last= 243 np= 6 nt= 302 nrpt= 141 nk= 29 nd= 1 record 1 will be overlaied by input and record 2 will be replaced by new output. core configuration for Z= 28 state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** self-consistent iteration starts ***** Ni itr= 1 neu= 0.0672 moment= 0.6631 te= -3011.6356704 err= -1.653 itr= 2 neu= 0.0451 moment= 0.6643 te= -3011.6356481 err= -1.990 itr= 3 neu= 0.0065 moment= 0.6666 te= -3011.6356530 err= -1.919 itr= 4 neu= -0.0287 moment= 0.6681 te= -3011.6356984 err= -2.208 itr= 5 neu= -0.0514 moment= 0.6691 te= -3011.6357323 err= -2.229 itr= 6 neu= -0.0544 moment= 0.6695 te= -3011.6357436 err= -2.183 itr= 7 neu= -0.0417 moment= 0.6695 te= -3011.6357407 err= -2.541 itr= 8 neu= -0.0222 moment= 0.6694 te= -3011.6357289 err= -2.117 itr= 9 neu= -0.0038 moment= 0.6691 te= -3011.6357159 err= -2.117 itr= 10 neu= 0.0104 moment= 0.6689 te= -3011.6357086 err= -2.223 itr= 11 neu= 0.0188 moment= 0.6686 te= -3011.6357038 err= -2.315 itr= 12 neu= 0.0210 moment= 0.6685 te= -3011.6356990 err= -2.509 itr= 13 neu= 0.0182 moment= 0.6685 te= -3011.6356943 err= -2.744 itr= 14 neu= 0.0126 moment= 0.6686 te= -3011.6356906 err= -2.741 itr= 15 neu= 0.0061 moment= 0.6686 te= -3011.6356891 err= -2.620 itr= 16 neu= 0.0004 moment= 0.6687 te= -3011.6356898 err= -2.668 itr= 17 neu= -0.0036 moment= 0.6687 te= -3011.6356916 err= -2.832 itr= 18 neu= -0.0056 moment= 0.6688 te= -3011.6356931 err= -3.091 itr= 19 neu= -0.0057 moment= 0.6688 te= -3011.6356940 err= -3.249 itr= 20 neu= -0.0047 moment= 0.6688 te= -3011.6356943 err= -3.207 itr= 21 neu= -0.0031 moment= 0.6687 te= -3011.6356941 err= -3.247 itr= 22 neu= -0.0015 moment= 0.6687 te= -3011.6356939 err= -3.360 itr= 23 neu= -0.0003 moment= 0.6687 te= -3011.6356937 err= -3.542 itr= 24 neu= 0.0005 moment= 0.6687 te= -3011.6356935 err= -3.759 itr= 25 neu= 0.0009 moment= 0.6687 te= -3011.6356935 err= -3.808 itr= 26 neu= 0.0009 moment= 0.6687 te= -3011.6356934 err= -3.811 itr= 27 neu= 0.0007 moment= 0.6687 te= -3011.6356935 err= -3.829 itr= 28 neu= 0.0005 moment= 0.6687 te= -3011.6356935 err= -3.881 itr= 29 neu= 0.0002 moment= 0.6687 te= -3011.6356935 err= -3.965 itr= 30 neu= 0.0001 moment= 0.6687 te= -3011.6356936 err= -4.070 itr= 31 neu= 0.0000 moment= 0.6687 te= -3011.6356936 err= -4.161 itr= 32 neu= -0.0001 moment= 0.6687 te= -3011.6356935 err= -4.183 itr= 33 neu= -0.0001 moment= 0.6687 te= -3011.6356935 err= -4.200 itr= 34 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.233 itr= 35 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.284 itr= 36 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.349 itr= 37 neu= 0.0000 moment= 0.6687 te= -3011.6356934 err= -4.420 itr= 38 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.457 itr= 39 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.487 itr= 40 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.528 itr= 41 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.576 itr= 42 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.633 itr= 43 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.695 itr= 44 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.737 itr= 45 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.781 itr= 46 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.832 itr= 47 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.889 itr= 48 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -4.951 itr= 49 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.012 itr= 50 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.059 itr= 51 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.110 itr= 52 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.166 itr= 53 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.227 itr= 54 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.293 itr= 55 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.357 itr= 56 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.411 itr= 57 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.469 itr= 58 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.530 itr= 59 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.596 itr= 60 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.664 itr= 61 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.735 itr= 62 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.796 itr= 63 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.860 itr= 64 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -5.928 itr= 65 neu= 0.0000 moment= 0.6687 te= -3011.6356935 err= -6.000 interval= 65 cpu time= 3.93 sec sdftyp=mjw reltyp=nrl dmpc=0.020 Ni itr= 65 neu 0.0000 chr,spn 10.0000 0.6687 intc,ints 0.7154 -0.0210 rms err= -6.000 -6.019 ef= 0.6448145 0.6546154 def= 0.4097264 28.3681662 total energy= -3011.6356935 *** type-Ni Ni (z= 28.0) *** core charge in the muffin-tin sphere =17.9934071 valence charge in the cell (spin up ) = 0.23672(s) 0.22791(p) 4.52579(d) valence charge in the cell (spin down) = 0.23425(s) 0.23799(p) 3.82858(d) total charge= 27.28464 valence charge (up/down)= 4.99042 4.30081 spin moment= 0.68961 orbital moment= 0.00000 core level (spin up ) -594.4461367 Ry(1s) -69.3517190 Ry(2s) -60.4597952 Ry(2p) -6.6600054 Ry(3s) -3.9516024 Ry(3p) core level (spin down) -594.4359338 Ry(1s) -69.3076531 Ry(2s) -60.4239968 Ry(2p) -6.5898241 Ry(3s) -3.8831128 Ry(3p) hyperfine field of Ni -48.607 KG (core= -73.041 KG valence= 24.433 KG ) core contribution -8.395 KG(1s) -183.796 KG(2s) 119.150 KG(3s) charge density at the nucleus 14827.6832 (core= 14821.8438 valence= 5.8394 ) core contribution 13396.9120(1s) 1243.2054(2s) 181.7265(3s) sbtime report routine 1 2 3 4 count 3770 3770 3770 130 cpu(sec) 1.50 0.84 0.44 0.09 meshr mse ng mxl 400 201 15 3 data read in go=dos file=data/ni brvtyp=fcc a= 6.67000 c/a= 0.00000 b/a= 0.00000 alpha= 0.0 beta= 0.0 gamma= 0.0 edelt=1.0E-03 ewidth= 1.200 reltyp=nrl sdftyp=mjw magtyp=mag record=2nd outtyp=quit bzqlty=8 maxitr= 1 pmix=0.02000 ntyp= 1 natm= 1 ncmpx= 1 complex energy mesh 1( -0.9600, 0.0010) 2( -0.9540, 0.0010) 3( -0.9480, 0.0010) 4( -0.9420, 0.0010) 5( -0.9360, 0.0010) 6( -0.9300, 0.0010) 7( -0.9240, 0.0010) 8( -0.9180, 0.0010) 9( -0.9120, 0.0010) 10( -0.9060, 0.0010) 11( -0.9000, 0.0010) 12( -0.8940, 0.0010) 13( -0.8880, 0.0010) 14( -0.8820, 0.0010) 15( -0.8760, 0.0010) 16( -0.8700, 0.0010) 17( -0.8640, 0.0010) 18( -0.8580, 0.0010) 19( -0.8520, 0.0010) 20( -0.8460, 0.0010) 21( -0.8400, 0.0010) 22( -0.8340, 0.0010) 23( -0.8280, 0.0010) 24( -0.8220, 0.0010) 25( -0.8160, 0.0010) 26( -0.8100, 0.0010) 27( -0.8040, 0.0010) 28( -0.7980, 0.0010) 29( -0.7920, 0.0010) 30( -0.7860, 0.0010) 31( -0.7800, 0.0010) 32( -0.7740, 0.0010) 33( -0.7680, 0.0010) 34( -0.7620, 0.0010) 35( -0.7560, 0.0010) 36( -0.7500, 0.0010) 37( -0.7440, 0.0010) 38( -0.7380, 0.0010) 39( -0.7320, 0.0010) 40( -0.7260, 0.0010) 41( -0.7200, 0.0010) 42( -0.7140, 0.0010) 43( -0.7080, 0.0010) 44( -0.7020, 0.0010) 45( -0.6960, 0.0010) 46( -0.6900, 0.0010) 47( -0.6840, 0.0010) 48( -0.6780, 0.0010) 49( -0.6720, 0.0010) 50( -0.6660, 0.0010) 51( -0.6600, 0.0010) 52( -0.6540, 0.0010) 53( -0.6480, 0.0010) 54( -0.6420, 0.0010) 55( -0.6360, 0.0010) 56( -0.6300, 0.0010) 57( -0.6240, 0.0010) 58( -0.6180, 0.0010) 59( -0.6120, 0.0010) 60( -0.6060, 0.0010) 61( -0.6000, 0.0010) 62( -0.5940, 0.0010) 63( -0.5880, 0.0010) 64( -0.5820, 0.0010) 65( -0.5760, 0.0010) 66( -0.5700, 0.0010) 67( -0.5640, 0.0010) 68( -0.5580, 0.0010) 69( -0.5520, 0.0010) 70( -0.5460, 0.0010) 71( -0.5400, 0.0010) 72( -0.5340, 0.0010) 73( -0.5280, 0.0010) 74( -0.5220, 0.0010) 75( -0.5160, 0.0010) 76( -0.5100, 0.0010) 77( -0.5040, 0.0010) 78( -0.4980, 0.0010) 79( -0.4920, 0.0010) 80( -0.4860, 0.0010) 81( -0.4800, 0.0010) 82( -0.4740, 0.0010) 83( -0.4680, 0.0010) 84( -0.4620, 0.0010) 85( -0.4560, 0.0010) 86( -0.4500, 0.0010) 87( -0.4440, 0.0010) 88( -0.4380, 0.0010) 89( -0.4320, 0.0010) 90( -0.4260, 0.0010) 91( -0.4200, 0.0010) 92( -0.4140, 0.0010) 93( -0.4080, 0.0010) 94( -0.4020, 0.0010) 95( -0.3960, 0.0010) 96( -0.3900, 0.0010) 97( -0.3840, 0.0010) 98( -0.3780, 0.0010) 99( -0.3720, 0.0010) 100( -0.3660, 0.0010) 101( -0.3600, 0.0010) 102( -0.3540, 0.0010) 103( -0.3480, 0.0010) 104( -0.3420, 0.0010) 105( -0.3360, 0.0010) 106( -0.3300, 0.0010) 107( -0.3240, 0.0010) 108( -0.3180, 0.0010) 109( -0.3120, 0.0010) 110( -0.3060, 0.0010) 111( -0.3000, 0.0010) 112( -0.2940, 0.0010) 113( -0.2880, 0.0010) 114( -0.2820, 0.0010) 115( -0.2760, 0.0010) 116( -0.2700, 0.0010) 117( -0.2640, 0.0010) 118( -0.2580, 0.0010) 119( -0.2520, 0.0010) 120( -0.2460, 0.0010) 121( -0.2400, 0.0010) 122( -0.2340, 0.0010) 123( -0.2280, 0.0010) 124( -0.2220, 0.0010) 125( -0.2160, 0.0010) 126( -0.2100, 0.0010) 127( -0.2040, 0.0010) 128( -0.1980, 0.0010) 129( -0.1920, 0.0010) 130( -0.1860, 0.0010) 131( -0.1800, 0.0010) 132( -0.1740, 0.0010) 133( -0.1680, 0.0010) 134( -0.1620, 0.0010) 135( -0.1560, 0.0010) 136( -0.1500, 0.0010) 137( -0.1440, 0.0010) 138( -0.1380, 0.0010) 139( -0.1320, 0.0010) 140( -0.1260, 0.0010) 141( -0.1200, 0.0010) 142( -0.1140, 0.0010) 143( -0.1080, 0.0010) 144( -0.1020, 0.0010) 145( -0.0960, 0.0010) 146( -0.0900, 0.0010) 147( -0.0840, 0.0010) 148( -0.0780, 0.0010) 149( -0.0720, 0.0010) 150( -0.0660, 0.0010) 151( -0.0600, 0.0010) 152( -0.0540, 0.0010) 153( -0.0480, 0.0010) 154( -0.0420, 0.0010) 155( -0.0360, 0.0010) 156( -0.0300, 0.0010) 157( -0.0240, 0.0010) 158( -0.0180, 0.0010) 159( -0.0120, 0.0010) 160( -0.0060, 0.0010) 161( 0.0000, 0.0010) 162( 0.0060, 0.0010) 163( 0.0120, 0.0010) 164( 0.0180, 0.0010) 165( 0.0240, 0.0010) 166( 0.0300, 0.0010) 167( 0.0360, 0.0010) 168( 0.0420, 0.0010) 169( 0.0480, 0.0010) 170( 0.0540, 0.0010) 171( 0.0600, 0.0010) 172( 0.0660, 0.0010) 173( 0.0720, 0.0010) 174( 0.0780, 0.0010) 175( 0.0840, 0.0010) 176( 0.0900, 0.0010) 177( 0.0960, 0.0010) 178( 0.1020, 0.0010) 179( 0.1080, 0.0010) 180( 0.1140, 0.0010) 181( 0.1200, 0.0010) 182( 0.1260, 0.0010) 183( 0.1320, 0.0010) 184( 0.1380, 0.0010) 185( 0.1440, 0.0010) 186( 0.1500, 0.0010) 187( 0.1560, 0.0010) 188( 0.1620, 0.0010) 189( 0.1680, 0.0010) 190( 0.1740, 0.0010) 191( 0.1800, 0.0010) 192( 0.1860, 0.0010) 193( 0.1920, 0.0010) 194( 0.1980, 0.0010) 195( 0.2040, 0.0010) 196( 0.2100, 0.0010) 197( 0.2160, 0.0010) 198( 0.2220, 0.0010) 199( 0.2280, 0.0010) 200( 0.2340, 0.0010) 201( 0.2400, 0.0010) file to be accessed=data/ni lattice constant bravais=fcc a= 6.67000 c/a= 1.0000 b/a= 1.0000 alpha= 90.00 beta= 90.00 gamma= 90.00 primitive translation vectors a=( 0.00000 0.50000 0.50000) b=( 0.50000 0.00000 0.50000) c=( 0.50000 0.50000 0.00000) type of site type=Ni rmt=0.35355 field= 0.000 lmxtyp= 2 component= 1 anclr= 28. conc= 1.0000 atoms in the unit cell position= 0.00000000 0.00000000 0.00000000 type=Ni ***msg in spmain...new ew, ez generated ew= 0.28971 ez= 0.80490 preta= 0.44780 eta= 0.44780 isymop= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 last= 243 np= 9 nt= 302 nrpt= 141 nk= 145 nd= 1 core configuration for Z= 28 state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** self-consistent iteration starts ***** Ni DOS of component 1 -0.9600 0.0011 -0.0016 0.0073 -0.9540 0.0011 -0.0016 0.0073 -0.9480 0.0011 -0.0015 0.0074 -0.9420 0.0011 -0.0015 0.0074 -0.9360 0.0011 -0.0015 0.0074 -0.9300 0.0011 -0.0014 0.0075 -0.9240 0.0011 -0.0014 0.0075 -0.9180 0.0011 -0.0014 0.0075 -0.9120 0.0010 -0.0014 0.0076 -0.9060 0.0010 -0.0013 0.0076 -0.9000 0.0010 -0.0013 0.0077 -0.8940 0.0010 -0.0013 0.0077 -0.8880 0.0010 -0.0012 0.0078 -0.8820 0.0010 -0.0012 0.0078 -0.8760 0.0010 -0.0012 0.0078 -0.8700 0.0010 -0.0011 0.0079 -0.8640 0.0010 -0.0011 0.0079 -0.8580 0.0010 -0.0011 0.0080 -0.8520 0.0010 -0.0011 0.0081 -0.8460 0.0010 -0.0010 0.0081 -0.8400 0.0010 -0.0010 0.0082 -0.8340 0.0010 -0.0010 0.0082 -0.8280 0.0010 -0.0009 0.0083 -0.8220 0.0010 -0.0009 0.0083 -0.8160 0.0011 -0.0009 0.0084 -0.8100 0.0011 -0.0008 0.0085 -0.8040 0.0011 -0.0008 0.0085 -0.7980 0.0011 -0.0008 0.0086 -0.7920 0.0011 -0.0007 0.0087 -0.7860 0.0011 -0.0007 0.0088 -0.7800 0.0011 -0.0007 0.0089 -0.7740 0.0012 -0.0006 0.0089 -0.7680 0.0012 -0.0006 0.0090 -0.7620 0.0012 -0.0006 0.0091 -0.7560 0.0013 -0.0005 0.0092 -0.7500 0.0013 -0.0005 0.0093 -0.7440 0.0013 -0.0005 0.0094 -0.7380 0.0014 -0.0004 0.0095 -0.7320 0.0015 -0.0004 0.0096 -0.7260 0.0015 -0.0004 0.0097 -0.7200 0.0016 -0.0003 0.0098 -0.7140 0.0017 -0.0003 0.0099 -0.7080 0.0018 -0.0002 0.0101 -0.7020 0.0019 -0.0002 0.0102 -0.6960 0.0020 -0.0002 0.0103 -0.6900 0.0022 -0.0001 0.0104 -0.6840 0.0024 -0.0001 0.0106 -0.6780 0.0027 0.0000 0.0107 -0.6720 0.0031 0.0000 0.0109 -0.6660 0.0037 0.0001 0.0111 -0.6600 0.0047 0.0002 0.0112 -0.6540 0.0072 0.0003 0.0114 -0.6480 0.0637 0.0004 0.0116 -0.6420 0.0274 0.0007 0.0118 -0.6360 0.2634 0.0045 0.0120 -0.6300 0.0469 0.0015 0.0122 -0.6240 0.0386 0.0019 0.0125 -0.6180 0.4069 0.0164 0.0132 -0.6120 0.1014 0.0058 0.0132 -0.6060 0.3811 0.0216 0.0143 -0.6000 0.0533 0.0038 0.0136 -0.5940 0.0465 0.0041 0.0140 -0.5880 0.0862 0.0078 0.0146 -0.5820 0.2555 0.0246 0.0166 -0.5760 1.1795 0.1171 0.0260 -0.5700 0.0746 0.0086 0.0159 -0.5640 0.4382 0.0524 0.0224 -0.5580 0.1150 0.0152 0.0178 -0.5520 1.2349 0.1670 0.0417 -0.5460 0.0599 0.0092 0.0180 -0.5400 0.0615 0.0105 0.0188 -0.5340 0.2250 0.0376 0.0242 -0.5280 0.4591 0.0816 0.0351 -0.5220 0.8676 0.1553 0.0558 -0.5160 0.0953 0.0190 0.0237 -0.5100 1.0928 0.2252 0.0777 -0.5040 0.1825 0.0393 0.0330 -0.4980 0.9584 0.2142 0.0881 -0.4920 0.0822 0.0197 0.0286 -0.4860 0.2655 0.0619 0.0515 -0.4800 0.1955 0.0523 0.0443 -0.4740 0.6869 0.1838 0.0917 -0.4680 0.1513 0.0427 0.0436 -0.4620 1.8898 0.5314 0.2884 -0.4560 0.7550 0.2166 0.1613 -0.4500 0.2502 0.0774 0.0702 -0.4440 0.1579 0.0526 0.0671 -0.4380 0.1113 0.0377 0.0612 -0.4320 1.8598 0.6154 0.5477 -0.4260 0.1295 0.0467 0.0745 -0.4200 0.9129 0.3395 0.3416 -0.4140 0.2998 0.1173 0.1266 -0.4080 1.4793 0.5830 0.5063 -0.4020 0.3441 0.1451 0.2262 -0.3960 1.7570 0.6762 0.9792 -0.3900 1.3139 0.5549 0.7517 -0.3840 0.1538 0.0691 0.1707 -0.3780 0.7279 0.3375 0.7046 -0.3720 0.7895 0.3214 0.8520 -0.3660 0.4699 0.2382 0.7065 -0.3600 0.2495 0.1250 0.4811 -0.3540 1.9669 0.8793 3.1659 -0.3480 1.0968 0.3849 3.9642 -0.3420 1.1538 0.6043 3.2178 -0.3360 1.3440 0.6712 5.7042 -0.3300 1.0999 0.3999 6.4317 -0.3240 0.6837 0.3288 3.7750 -0.3180 0.6042 0.3638 4.7776 -0.3120 0.9404 0.6079 5.0624 -0.3060 1.4629 0.8963 8.2134 -0.3000 0.7499 0.6455 5.1230 -0.2940 0.2684 0.2896 5.8228 -0.2880 0.4032 0.6242 13.1233 -0.2820 0.7991 0.6996 9.2413 -0.2760 0.3241 0.6173 10.3474 -0.2700 0.3006 0.4826 6.1648 -0.2640 0.1090 0.6481 11.7584 -0.2580 0.3545 1.0125 11.1003 -0.2520 0.1355 0.7703 11.4725 -0.2460 0.0877 0.4994 8.2493 -0.2400 0.0305 0.4108 5.5679 -0.2340 0.0738 0.6346 12.3211 -0.2280 0.0251 0.5511 8.7094 -0.2220 0.0401 0.3907 8.3013 -0.2160 0.0476 1.0132 15.4443 -0.2100 0.0585 0.3982 7.4054 -0.2040 0.1083 0.7195 10.3215 -0.1980 0.1432 1.1887 17.5152 -0.1920 0.1625 0.9097 17.9929 -0.1860 0.1752 0.7851 14.3318 -0.1800 0.2666 1.4612 19.6290 -0.1740 0.2436 1.1540 24.3239 -0.1680 0.2426 0.8425 13.9824 -0.1620 0.1364 0.8831 28.8360 -0.1560 0.2114 1.1321 27.8084 -0.1500 0.0920 0.3313 16.8070 -0.1440 0.0886 0.5278 14.2724 -0.1380 0.2468 1.1113 9.7527 -0.1320 0.0916 0.5551 18.0255 -0.1260 0.0599 0.7681 13.5264 -0.1200 0.0570 0.2202 12.3825 -0.1140 0.1374 0.6371 23.5843 -0.1080 0.0941 0.2610 24.4202 -0.1020 0.1972 0.4229 26.1282 -0.0960 0.0492 0.5146 18.2188 -0.0900 0.0384 0.2221 14.3413 -0.0840 0.0522 0.2145 18.6854 -0.0780 0.1527 0.2847 20.0829 -0.0720 0.0352 0.1454 7.4175 -0.0660 0.0780 0.4359 19.9753 -0.0600 0.0399 0.1132 14.8966 -0.0540 0.0593 0.1555 19.3115 -0.0480 0.0499 0.1133 26.0115 -0.0420 0.0721 0.1157 26.9388 -0.0360 0.3288 0.3687 22.2105 -0.0300 0.1231 0.1440 7.8753 -0.0240 0.2634 0.4475 3.1748 -0.0180 0.0338 0.0851 0.9657 -0.0120 0.0270 0.0768 0.6495 -0.0060 0.1011 0.1969 1.0568 0.0000 0.1120 0.1608 1.6681 0.0060 0.0781 0.0974 1.0081 0.0120 0.5204 0.6494 5.3301 0.0180 0.1845 0.4032 1.8147 0.0240 0.3116 0.4709 2.4037 0.0300 0.2973 1.0858 2.3940 0.0360 0.0358 0.0819 0.3012 0.0420 0.2851 0.5592 1.2457 0.0480 0.0419 0.1236 0.3651 0.0540 0.1331 0.4701 1.2284 0.0600 0.2194 0.3843 1.1654 0.0660 0.1481 0.2626 0.9206 0.0720 0.2148 0.2863 1.2313 0.0780 0.0938 0.1688 0.5133 0.0840 0.6568 1.1495 3.4262 0.0900 0.0723 0.9347 1.1484 0.0960 0.1253 0.2326 0.6189 0.1020 0.0433 0.1048 0.2522 0.1080 0.0710 0.6815 0.8567 0.1140 0.2534 0.5001 1.0005 0.1200 0.0303 0.0857 0.1459 0.1260 0.0610 0.1576 0.2479 0.1320 0.0744 0.1894 0.3279 0.1380 0.0611 0.2413 0.3510 0.1440 0.5030 1.6994 1.9459 0.1500 0.0476 0.1543 0.2429 0.1560 0.2588 0.5265 1.0578 0.1620 0.4219 0.9836 1.6001 0.1680 0.2101 0.6050 0.8620 0.1740 0.1959 0.4179 0.7436 0.1800 0.0706 0.1867 0.2980 0.1860 0.2317 0.7018 0.7827 0.1920 0.0500 0.2053 0.1911 0.1980 0.1457 1.8004 0.7466 0.2040 0.2893 0.7579 1.0323 0.2100 0.0247 0.1084 0.1289 0.2160 0.1886 1.2067 1.2674 0.2220 0.0605 0.1937 0.2224 0.2280 0.0496 0.1564 0.1782 0.2340 0.0134 0.0827 0.0773 0.2400 0.0171 0.6983 0.2315 total DOS -0.9570000 0.00335 -0.9510000 0.00341 -0.9450000 0.00347 -0.9390000 0.00354 -0.9330000 0.00360 -0.9270000 0.00367 -0.9210000 0.00373 -0.9150000 0.00380 -0.9090000 0.00388 -0.9030000 0.00395 -0.8970000 0.00403 -0.8910000 0.00410 -0.8850000 0.00418 -0.8790000 0.00427 -0.8730000 0.00435 -0.8670000 0.00444 -0.8610000 0.00453 -0.8550000 0.00463 -0.8490000 0.00472 -0.8430000 0.00483 -0.8370000 0.00493 -0.8310000 0.00504 -0.8250000 0.00515 -0.8190000 0.00527 -0.8130000 0.00539 -0.8070000 0.00551 -0.8010000 0.00564 -0.7950000 0.00578 -0.7890000 0.00592 -0.7830000 0.00607 -0.7770000 0.00622 -0.7710000 0.00638 -0.7650000 0.00655 -0.7590000 0.00673 -0.7530000 0.00692 -0.7470000 0.00712 -0.7410000 0.00733 -0.7350000 0.00756 -0.7290000 0.00780 -0.7230000 0.00806 -0.7170000 0.00834 -0.7110000 0.00864 -0.7050000 0.00897 -0.6990000 0.00935 -0.6930000 0.00976 -0.6870000 0.01025 -0.6810000 0.01082 -0.6750000 0.01152 -0.6690000 0.01244 -0.6630000 0.01379 -0.6570000 0.01630 -0.6510000 0.03746 -0.6450000 0.04776 -0.6390000 0.26126 -0.6330000 0.28328 -0.6270000 0.05833 -0.6210000 0.35523 -0.6150000 0.18895 -0.6090000 0.83639 -0.6030000 0.37765 -0.5970000 0.07347 -0.5910000 0.24853 -0.5850000 0.17476 -0.5790000 1.32603 -0.5730000 0.44610 -0.5670000 0.22797 -0.5610000 0.79262 -0.5550000 0.84296 -0.5490000 0.44988 -0.5430000 0.10111 -0.5370000 0.45110 -0.5310000 0.34525 -0.5250000 2.40965 -0.5190000 0.42516 -0.5130000 0.54167 -0.5070000 0.58875 -0.5010000 1.16016 -0.4950000 0.70939 -0.4890000 0.33299 -0.4830000 0.27340 -0.4770000 1.71004 -0.4710000 1.06040 -0.4650000 0.93005 -0.4590000 1.40967 -0.4530000 2.34616 -0.4470000 0.30862 -0.4410000 0.36230 -0.4350000 1.46417 -0.4290000 1.39335 -0.4230000 0.79486 -0.4170000 1.14797 -0.4110000 2.19501 -0.4050000 1.03839 -0.3990000 2.71767 -0.3930000 3.04986 -0.3870000 0.97063 -0.3810000 1.84228 -0.3750000 1.96731 -0.3690000 1.76080 -0.3630000 1.52935 -0.3570000 3.39606 -0.3510000 7.47533 -0.3450000 6.48784 -0.3390000 7.96033 -0.3330000 8.43594 -0.3270000 4.98902 -0.3210000 6.68034 -0.3150000 9.04604 -0.3090000 6.13576 -0.3030000 13.01126 -0.2970000 9.65970 -0.2910000 8.50061 -0.2850000 13.20354 -0.2790000 13.06089 -0.2730000 14.89794 -0.2670000 10.46918 -0.2610000 12.65155 -0.2550000 12.85076 -0.2490000 12.93892 -0.2430000 11.22223 -0.2370000 12.71213 -0.2310000 11.34425 -0.2250000 9.83269 -0.2190000 11.58604 -0.2130000 15.96217 -0.2070000 14.62885 -0.2010000 13.84650 -0.1950000 18.59123 -0.1890000 16.81990 -0.1830000 17.05489 -0.1770000 23.92851 -0.1710000 20.12305 -0.1650000 23.41178 -0.1590000 24.92804 -0.1530000 19.84086 -0.1470000 20.56761 -0.1410000 14.81152 -0.1350000 14.13828 -0.1290000 16.86818 -0.1230000 13.56646 -0.1170000 17.25143 -0.1110000 19.18899 -0.1050000 22.68880 -0.0990000 17.59274 -0.0930000 16.06084 -0.0870000 16.24327 -0.0810000 23.82213 -0.0750000 12.85228 -0.0690000 12.97560 -0.0630000 24.49931 -0.0570000 18.41395 -0.0510000 24.91595 -0.0450000 30.52367 -0.0390000 22.14154 -0.0330000 16.99521 -0.0270000 5.27944 -0.0210000 2.38591 -0.0150000 1.44800 -0.0090000 0.89010 -0.0030000 2.22320 0.0030000 1.26176 0.0090000 3.95735 0.0150000 3.89363 0.0210000 3.78884 0.0270000 1.89718 0.0330000 1.91136 0.0390000 0.90063 0.0450000 1.41994 0.0510000 2.40968 0.0570000 1.19587 0.0630000 0.92131 0.0690000 3.54930 0.0750000 2.34692 0.0810000 3.09129 0.0870000 3.60988 0.0930000 1.25964 0.0990000 1.74740 0.1050000 0.92511 0.1110000 2.26190 0.1170000 0.90724 0.1230000 0.49218 0.1290000 1.76253 0.1350000 1.14290 0.1410000 2.81258 0.1470000 1.94170 0.1530000 0.76189 0.1590000 4.42347 0.1650000 2.21898 0.1710000 0.93137 0.1770000 3.20426 0.1830000 0.75640 0.1890000 0.73535 0.1950000 2.29709 0.2010000 2.81866 0.2070000 0.68444 0.2130000 1.27357 0.2190000 0.86665 0.2250000 1.68930 0.2310000 0.25979 0.2370000 0.52059 integrated DOS -0.9600000 0.00000 -0.9540000 0.00002 -0.9480000 0.00004 -0.9420000 0.00006 -0.9360000 0.00008 -0.9300000 0.00010 -0.9240000 0.00013 -0.9180000 0.00015 -0.9120000 0.00017 -0.9060000 0.00019 -0.9000000 0.00022 -0.8940000 0.00024 -0.8880000 0.00027 -0.8820000 0.00029 -0.8760000 0.00032 -0.8700000 0.00034 -0.8640000 0.00037 -0.8580000 0.00040 -0.8520000 0.00043 -0.8460000 0.00045 -0.8400000 0.00048 -0.8340000 0.00051 -0.8280000 0.00054 -0.8220000 0.00057 -0.8160000 0.00061 -0.8100000 0.00064 -0.8040000 0.00067 -0.7980000 0.00070 -0.7920000 0.00074 -0.7860000 0.00077 -0.7800000 0.00081 -0.7740000 0.00085 -0.7680000 0.00089 -0.7620000 0.00093 -0.7560000 0.00097 -0.7500000 0.00101 -0.7440000 0.00105 -0.7380000 0.00109 -0.7320000 0.00114 -0.7260000 0.00119 -0.7200000 0.00124 -0.7140000 0.00129 -0.7080000 0.00134 -0.7020000 0.00139 -0.6960000 0.00145 -0.6900000 0.00151 -0.6840000 0.00157 -0.6780000 0.00163 -0.6720000 0.00170 -0.6660000 0.00178 -0.6600000 0.00186 -0.6540000 0.00196 -0.6480000 0.00218 -0.6420000 0.00247 -0.6360000 0.00404 -0.6300000 0.00573 -0.6240000 0.00608 -0.6180000 0.00822 -0.6120000 0.00935 -0.6060000 0.01437 -0.6000000 0.01663 -0.5940000 0.01707 -0.5880000 0.01857 -0.5820000 0.01961 -0.5760000 0.02757 -0.5700000 0.03025 -0.5640000 0.03162 -0.5580000 0.03637 -0.5520000 0.04143 -0.5460000 0.04413 -0.5400000 0.04473 -0.5340000 0.04744 -0.5280000 0.04951 -0.5220000 0.06397 -0.5160000 0.06652 -0.5100000 0.06977 -0.5040000 0.07330 -0.4980000 0.08027 -0.4920000 0.08452 -0.4860000 0.08652 -0.4800000 0.08816 -0.4740000 0.09842 -0.4680000 0.10478 -0.4620000 0.11036 -0.4560000 0.11882 -0.4500000 0.13290 -0.4440000 0.13475 -0.4380000 0.13692 -0.4320000 0.14571 -0.4260000 0.15407 -0.4200000 0.15884 -0.4140000 0.16573 -0.4080000 0.17890 -0.4020000 0.18513 -0.3960000 0.20143 -0.3900000 0.21973 -0.3840000 0.22555 -0.3780000 0.23661 -0.3720000 0.24841 -0.3660000 0.25898 -0.3600000 0.26815 -0.3540000 0.28853 -0.3480000 0.33338 -0.3420000 0.37231 -0.3360000 0.42007 -0.3300000 0.47069 -0.3240000 0.50062 -0.3180000 0.54070 -0.3120000 0.59498 -0.3060000 0.63179 -0.3000000 0.70986 -0.2940000 0.76782 -0.2880000 0.81882 -0.2820000 0.89804 -0.2760000 0.97641 -0.2700000 1.06580 -0.2640000 1.12861 -0.2580000 1.20452 -0.2520000 1.28163 -0.2460000 1.35926 -0.2400000 1.42659 -0.2340000 1.50287 -0.2280000 1.57093 -0.2220000 1.62993 -0.2160000 1.69944 -0.2100000 1.79522 -0.2040000 1.88299 -0.1980000 1.96607 -0.1920000 2.07762 -0.1860000 2.17854 -0.1800000 2.28086 -0.1740000 2.42444 -0.1680000 2.54517 -0.1620000 2.68564 -0.1560000 2.83521 -0.1500000 2.95426 -0.1440000 3.07766 -0.1380000 3.16653 -0.1320000 3.25136 -0.1260000 3.35257 -0.1200000 3.43397 -0.1140000 3.53748 -0.1080000 3.65261 -0.1020000 3.78875 -0.0960000 3.89430 -0.0900000 3.99067 -0.0840000 4.08813 -0.0780000 4.23106 -0.0720000 4.30817 -0.0660000 4.38603 -0.0600000 4.53302 -0.0540000 4.64351 -0.0480000 4.79300 -0.0420000 4.97614 -0.0360000 5.10899 -0.0300000 5.21096 -0.0240000 5.24264 -0.0180000 5.25696 -0.0120000 5.26564 -0.0060000 5.27099 0.0000000 5.28432 0.0060000 5.29190 0.0120000 5.31564 0.0180000 5.33900 0.0240000 5.36173 0.0300000 5.37312 0.0360000 5.38459 0.0420000 5.38999 0.0480000 5.39851 0.0540000 5.41297 0.0600000 5.42014 0.0660000 5.42567 0.0720000 5.44697 0.0780000 5.46105 0.0840000 5.47959 0.0900000 5.50125 0.0960000 5.50881 0.1020000 5.51930 0.1080000 5.52485 0.1140000 5.53842 0.1200000 5.54386 0.1260000 5.54682 0.1320000 5.55739 0.1380000 5.56425 0.1440000 5.58112 0.1500000 5.59277 0.1560000 5.59734 0.1620000 5.62389 0.1680000 5.63720 0.1740000 5.64279 0.1800000 5.66201 0.1860000 5.66655 0.1920000 5.67096 0.1980000 5.68475 0.2040000 5.70166 0.2100000 5.70576 0.2160000 5.71341 0.2220000 5.71861 0.2280000 5.72874 0.2340000 5.73030 0.2400000 5.73342 DOS of component 1 -0.9600 0.0014 -0.0016 0.0079 -0.9540 0.0014 -0.0015 0.0079 -0.9480 0.0014 -0.0015 0.0079 -0.9420 0.0014 -0.0015 0.0080 -0.9360 0.0013 -0.0015 0.0080 -0.9300 0.0013 -0.0014 0.0080 -0.9240 0.0013 -0.0014 0.0080 -0.9180 0.0013 -0.0014 0.0080 -0.9120 0.0013 -0.0013 0.0081 -0.9060 0.0013 -0.0013 0.0081 -0.9000 0.0013 -0.0013 0.0081 -0.8940 0.0012 -0.0012 0.0082 -0.8880 0.0012 -0.0012 0.0082 -0.8820 0.0012 -0.0012 0.0082 -0.8760 0.0012 -0.0012 0.0082 -0.8700 0.0012 -0.0011 0.0083 -0.8640 0.0012 -0.0011 0.0083 -0.8580 0.0012 -0.0011 0.0083 -0.8520 0.0012 -0.0010 0.0084 -0.8460 0.0012 -0.0010 0.0084 -0.8400 0.0012 -0.0010 0.0085 -0.8340 0.0012 -0.0009 0.0085 -0.8280 0.0012 -0.0009 0.0085 -0.8220 0.0012 -0.0009 0.0086 -0.8160 0.0012 -0.0008 0.0086 -0.8100 0.0012 -0.0008 0.0087 -0.8040 0.0012 -0.0008 0.0087 -0.7980 0.0012 -0.0008 0.0088 -0.7920 0.0012 -0.0007 0.0088 -0.7860 0.0012 -0.0007 0.0089 -0.7800 0.0012 -0.0007 0.0089 -0.7740 0.0013 -0.0006 0.0090 -0.7680 0.0013 -0.0006 0.0091 -0.7620 0.0013 -0.0006 0.0091 -0.7560 0.0013 -0.0005 0.0092 -0.7500 0.0014 -0.0005 0.0093 -0.7440 0.0014 -0.0005 0.0093 -0.7380 0.0014 -0.0004 0.0094 -0.7320 0.0015 -0.0004 0.0095 -0.7260 0.0015 -0.0003 0.0095 -0.7200 0.0016 -0.0003 0.0096 -0.7140 0.0017 -0.0003 0.0097 -0.7080 0.0018 -0.0002 0.0098 -0.7020 0.0019 -0.0002 0.0099 -0.6960 0.0020 -0.0001 0.0100 -0.6900 0.0021 -0.0001 0.0101 -0.6840 0.0023 -0.0001 0.0102 -0.6780 0.0026 0.0000 0.0103 -0.6720 0.0029 0.0000 0.0104 -0.6660 0.0033 0.0001 0.0105 -0.6600 0.0040 0.0002 0.0106 -0.6540 0.0053 0.0002 0.0108 -0.6480 0.0104 0.0003 0.0109 -0.6420 0.0205 0.0005 0.0110 -0.6360 0.0654 0.0014 0.0112 -0.6300 0.3234 0.0066 0.0114 -0.6240 0.0301 0.0013 0.0115 -0.6180 0.0807 0.0036 0.0118 -0.6120 0.0917 0.0045 0.0120 -0.6060 0.3283 0.0182 0.0128 -0.6000 0.3625 0.0215 0.0133 -0.5940 0.0383 0.0031 0.0125 -0.5880 0.1140 0.0097 0.0132 -0.5820 0.0693 0.0069 0.0133 -0.5760 1.2687 0.1201 0.0231 -0.5700 0.2313 0.0237 0.0153 -0.5640 0.0766 0.0093 0.0145 -0.5580 0.8883 0.1065 0.0262 -0.5520 0.1477 0.0202 0.0166 -0.5460 0.2505 0.0348 0.0189 -0.5400 0.0485 0.0079 0.0157 -0.5340 0.1018 0.0173 0.0175 -0.5280 0.1254 0.0222 0.0189 -0.5220 1.7955 0.3199 0.0726 -0.5160 0.2873 0.0528 0.0265 -0.5100 0.1002 0.0206 0.0207 -0.5040 0.4076 0.0853 0.0356 -0.4980 0.3050 0.0662 0.0355 -0.4920 0.7975 0.1807 0.0648 -0.4860 0.0724 0.0178 0.0234 -0.4800 0.1885 0.0457 0.0354 -0.4740 0.2669 0.0721 0.0431 -0.4680 0.7965 0.2175 0.0851 -0.4620 0.1356 0.0390 0.0344 -0.4560 1.9586 0.5609 0.2441 -0.4500 0.5452 0.1623 0.0978 -0.4440 0.2552 0.0798 0.0572 -0.4380 0.1006 0.0339 0.0414 -0.4320 0.0894 0.0312 0.0426 -0.4260 0.9612 0.3274 0.2319 -0.4200 0.1705 0.0612 0.0658 -0.4140 0.3315 0.1282 0.1117 -0.4080 0.6456 0.2443 0.1878 -0.4020 1.3622 0.5543 0.3586 -0.3960 0.1774 0.0741 0.0875 -0.3900 1.4315 0.6349 0.5980 -0.3840 0.6504 0.2689 0.3060 -0.3780 0.6457 0.2518 0.3809 -0.3720 0.1499 0.0713 0.1239 -0.3660 0.3498 0.1736 0.2526 -0.3600 0.8078 0.3146 0.7379 -0.3540 0.2128 0.1042 0.2420 -0.3480 0.2675 0.1368 0.3009 -0.3420 1.0639 0.6060 0.9062 -0.3360 1.5248 0.8199 1.4160 -0.3300 1.9733 0.9219 2.7125 -0.3240 0.4194 0.2125 0.8278 -0.3180 0.5281 0.2706 1.8655 -0.3120 0.8443 0.3639 3.4696 -0.3060 0.3605 0.1353 1.7379 -0.3000 1.5612 0.7301 8.1524 -0.2940 0.6241 0.2158 2.7130 -0.2880 0.7945 0.4438 4.4105 -0.2820 1.1590 0.9740 6.1854 -0.2760 0.6049 0.4373 3.3508 -0.2700 0.4589 0.3796 4.2914 -0.2640 0.2086 0.1902 2.7801 -0.2580 0.3607 0.4349 6.0454 -0.2520 0.9566 1.1256 11.9855 -0.2460 0.8012 1.1215 13.3109 -0.2400 0.1103 0.3005 5.2681 -0.2340 0.1500 0.3820 7.8675 -0.2280 0.2265 0.7189 7.9978 -0.2220 0.1026 0.6582 10.9873 -0.2160 0.0954 0.6429 9.4903 -0.2100 0.0962 0.4263 8.3319 -0.2040 0.0343 0.9139 11.9391 -0.1980 0.0885 0.5516 7.2999 -0.1920 0.0335 0.5422 8.8813 -0.1860 0.0328 0.5330 9.1573 -0.1800 0.0294 0.5913 8.2766 -0.1740 0.0407 1.0420 14.0543 -0.1680 0.0621 0.8800 8.8231 -0.1620 0.0840 0.6142 10.7177 -0.1560 0.1135 1.6362 19.9255 -0.1500 0.2122 1.5855 17.0859 -0.1440 0.1811 0.7906 15.2378 -0.1380 0.2894 1.9982 23.1242 -0.1320 0.1898 0.9762 13.7757 -0.1260 0.2409 1.1238 19.9701 -0.1200 0.1468 0.9322 13.0405 -0.1140 0.1704 0.9148 27.1685 -0.1080 0.1676 0.9352 22.7886 -0.1020 0.0585 0.6620 13.3180 -0.0960 0.0839 0.4230 17.5745 -0.0900 0.0860 0.6459 13.5897 -0.0840 0.0392 0.2817 12.3038 -0.0780 0.0373 0.3514 14.6698 -0.0720 0.1103 1.1331 11.7373 -0.0660 0.0815 0.8666 14.5646 -0.0600 0.0575 0.2699 12.6439 -0.0540 0.0902 0.2320 16.3859 -0.0480 0.0681 0.1897 13.0989 -0.0420 0.0564 0.3638 16.4445 -0.0360 0.0254 0.1060 9.8931 -0.0300 0.1469 0.4095 25.9108 -0.0240 0.0668 0.2862 14.1884 -0.0180 0.0428 0.1733 6.5895 -0.0120 0.0580 0.1548 22.2969 -0.0060 0.0361 0.1268 15.1094 0.0000 0.0192 0.0771 15.1100 0.0060 0.0451 0.1503 25.2383 0.0120 0.1509 0.2687 28.7814 0.0180 0.2234 0.2977 22.2121 0.0240 0.0342 0.0679 8.1350 0.0300 0.0223 0.0693 1.7328 0.0360 0.0133 0.0298 0.7377 0.0420 0.1531 0.3143 3.5768 0.0480 0.0952 0.1507 2.0155 0.0540 0.1335 0.4879 2.8961 0.0600 0.3626 0.8336 5.8684 0.0660 0.3459 0.5027 3.6767 0.0720 0.1327 0.2336 1.1692 0.0780 0.0342 0.0757 0.3921 0.0840 0.0748 0.2134 0.8801 0.0900 0.0546 0.1881 0.7493 0.0960 0.1816 0.3545 1.3390 0.1020 0.2100 0.5333 1.1215 0.1080 0.2691 0.5184 2.3816 0.1140 0.1545 0.2719 1.2880 0.1200 0.3210 1.0208 3.0146 0.1260 0.0739 0.1484 0.5811 0.1320 0.0935 0.3043 0.5789 0.1380 0.0531 0.1700 0.4406 0.1440 0.1455 0.3242 0.9057 0.1500 0.0490 0.1108 0.3068 0.1560 0.0320 0.0823 0.2074 0.1620 0.1821 0.4288 0.9479 0.1680 0.1504 0.5378 0.8582 0.1740 0.0643 0.3171 0.5354 0.1800 0.1313 0.6822 0.6810 0.1860 0.0686 1.2109 1.5885 0.1920 0.5030 0.9526 2.4808 0.1980 0.1921 0.4887 0.9806 0.2040 0.0935 0.3747 0.5129 0.2100 0.1742 0.6725 0.7993 0.2160 0.1013 0.5055 0.4631 0.2220 0.0318 0.2562 0.3314 0.2280 0.0750 0.2094 0.3644 0.2340 0.1256 0.3309 0.5771 0.2400 0.0475 0.2861 0.3840 total DOS -0.9570000 0.00304 -0.9510000 0.00309 -0.9450000 0.00314 -0.9390000 0.00320 -0.9330000 0.00325 -0.9270000 0.00331 -0.9210000 0.00337 -0.9150000 0.00343 -0.9090000 0.00349 -0.9030000 0.00355 -0.8970000 0.00362 -0.8910000 0.00369 -0.8850000 0.00376 -0.8790000 0.00383 -0.8730000 0.00390 -0.8670000 0.00398 -0.8610000 0.00406 -0.8550000 0.00414 -0.8490000 0.00423 -0.8430000 0.00431 -0.8370000 0.00440 -0.8310000 0.00450 -0.8250000 0.00459 -0.8190000 0.00469 -0.8130000 0.00480 -0.8070000 0.00490 -0.8010000 0.00502 -0.7950000 0.00513 -0.7890000 0.00525 -0.7830000 0.00538 -0.7770000 0.00551 -0.7710000 0.00565 -0.7650000 0.00580 -0.7590000 0.00595 -0.7530000 0.00611 -0.7470000 0.00628 -0.7410000 0.00647 -0.7350000 0.00666 -0.7290000 0.00686 -0.7230000 0.00708 -0.7170000 0.00732 -0.7110000 0.00758 -0.7050000 0.00787 -0.6990000 0.00818 -0.6930000 0.00854 -0.6870000 0.00894 -0.6810000 0.00942 -0.6750000 0.01000 -0.6690000 0.01073 -0.6630000 0.01173 -0.6570000 0.01332 -0.6510000 0.01712 -0.6450000 0.05194 -0.6390000 0.04896 -0.6330000 0.35784 -0.6270000 0.18115 -0.6210000 0.06698 -0.6150000 0.42800 -0.6090000 0.18164 -0.6030000 0.97747 -0.5970000 0.15921 -0.5910000 0.08534 -0.5850000 0.24798 -0.5790000 0.48960 -0.5730000 1.27865 -0.5670000 0.17232 -0.5610000 0.66121 -0.5550000 0.37971 -0.5490000 1.08331 -0.5430000 0.16723 -0.5370000 0.10920 -0.5310000 0.48580 -0.5250000 0.70570 -0.5190000 2.18728 -0.5130000 0.24260 -0.5070000 0.81084 -0.5010000 0.34842 -0.4950000 1.43019 -0.4890000 0.37598 -0.4830000 0.34464 -0.4770000 0.27683 -0.4710000 1.82125 -0.4650000 0.91030 -0.4590000 0.99342 -0.4530000 1.24418 -0.4470000 2.39797 -0.4410000 0.27684 -0.4350000 0.34528 -0.4290000 0.56189 -0.4230000 2.23257 -0.4170000 0.37246 -0.4110000 1.37627 -0.4050000 1.00960 -0.3990000 2.16106 -0.3930000 0.96988 -0.3870000 2.82836 -0.3810000 2.62981 -0.3750000 0.60792 -0.3690000 1.73304 -0.3630000 1.00942 -0.3570000 1.65134 -0.3510000 2.11694 -0.3450000 1.35889 -0.3390000 3.91174 -0.3330000 3.40445 -0.3270000 3.87738 -0.3210000 4.68147 -0.3150000 6.88235 -0.3090000 4.92545 -0.3030000 5.79928 -0.2970000 5.51724 -0.2910000 6.94401 -0.2850000 9.76324 -0.2790000 7.43661 -0.2730000 8.71927 -0.2670000 3.97634 -0.2610000 7.21382 -0.2550000 11.88769 -0.2490000 10.45413 -0.2430000 10.28702 -0.2370000 12.94799 -0.2310000 9.63551 -0.2250000 11.81978 -0.2190000 11.18575 -0.2130000 12.60207 -0.2070000 12.26945 -0.2010000 10.13029 -0.1950000 11.40958 -0.1890000 11.30407 -0.1830000 8.05367 -0.1770000 13.69055 -0.1710000 12.98527 -0.1650000 14.08148 -0.1590000 13.45568 -0.1530000 19.26240 -0.1470000 14.19863 -0.1410000 16.57023 -0.1350000 20.07567 -0.1290000 18.19990 -0.1230000 20.41273 -0.1170000 18.04079 -0.1110000 23.07356 -0.1050000 22.42504 -0.0990000 18.49211 -0.0930000 14.22226 -0.0870000 8.82926 -0.0810000 16.28787 -0.0750000 13.79113 -0.0690000 14.22899 -0.0630000 17.60661 -0.0570000 20.97508 -0.0510000 20.14040 -0.0450000 14.87910 -0.0390000 12.45918 -0.0330000 17.94971 -0.0270000 22.32192 -0.0210000 9.68474 -0.0150000 13.84349 -0.0090000 22.78509 -0.0030000 17.22904 0.0030000 23.75540 0.0090000 30.52270 0.0150000 25.89881 0.0210000 16.33069 0.0270000 5.58189 0.0330000 1.10388 0.0390000 1.50439 0.0450000 1.68452 0.0510000 1.78090 0.0570000 6.66795 0.0630000 4.70746 0.0690000 2.93597 0.0750000 1.35663 0.0810000 1.16758 0.0870000 2.05921 0.0930000 1.44564 0.0990000 1.67097 0.1050000 2.49982 0.1110000 1.95448 0.1170000 4.43719 0.1230000 3.94402 0.1290000 0.68058 0.1350000 2.71396 0.1410000 0.68059 0.1470000 2.39894 0.1530000 0.35402 0.1590000 1.63931 0.1650000 1.56933 0.1710000 3.33565 0.1770000 1.42666 0.1830000 2.13781 0.1890000 2.21066 0.1950000 2.86904 0.2010000 0.92561 0.2070000 4.07172 0.2130000 2.02778 0.2190000 0.58636 0.2250000 1.72799 0.2310000 1.74396 0.2370000 0.58645 integrated DOS -0.9600000 0.00000 -0.9540000 0.00002 -0.9480000 0.00004 -0.9420000 0.00006 -0.9360000 0.00007 -0.9300000 0.00009 -0.9240000 0.00011 -0.9180000 0.00013 -0.9120000 0.00015 -0.9060000 0.00018 -0.9000000 0.00020 -0.8940000 0.00022 -0.8880000 0.00024 -0.8820000 0.00026 -0.8760000 0.00029 -0.8700000 0.00031 -0.8640000 0.00033 -0.8580000 0.00036 -0.8520000 0.00038 -0.8460000 0.00041 -0.8400000 0.00043 -0.8340000 0.00046 -0.8280000 0.00049 -0.8220000 0.00052 -0.8160000 0.00054 -0.8100000 0.00057 -0.8040000 0.00060 -0.7980000 0.00063 -0.7920000 0.00066 -0.7860000 0.00069 -0.7800000 0.00073 -0.7740000 0.00076 -0.7680000 0.00079 -0.7620000 0.00083 -0.7560000 0.00086 -0.7500000 0.00090 -0.7440000 0.00094 -0.7380000 0.00098 -0.7320000 0.00102 -0.7260000 0.00106 -0.7200000 0.00110 -0.7140000 0.00114 -0.7080000 0.00119 -0.7020000 0.00124 -0.6960000 0.00129 -0.6900000 0.00134 -0.6840000 0.00139 -0.6780000 0.00145 -0.6720000 0.00151 -0.6660000 0.00157 -0.6600000 0.00164 -0.6540000 0.00172 -0.6480000 0.00183 -0.6420000 0.00214 -0.6360000 0.00243 -0.6300000 0.00458 -0.6240000 0.00566 -0.6180000 0.00607 -0.6120000 0.00863 -0.6060000 0.00972 -0.6000000 0.01559 -0.5940000 0.01654 -0.5880000 0.01706 -0.5820000 0.01854 -0.5760000 0.02148 -0.5700000 0.02915 -0.5640000 0.03019 -0.5580000 0.03415 -0.5520000 0.03643 -0.5460000 0.04293 -0.5400000 0.04394 -0.5340000 0.04459 -0.5280000 0.04751 -0.5220000 0.05174 -0.5160000 0.06486 -0.5100000 0.06632 -0.5040000 0.07118 -0.4980000 0.07328 -0.4920000 0.08186 -0.4860000 0.08411 -0.4800000 0.08618 -0.4740000 0.08784 -0.4680000 0.09877 -0.4620000 0.10423 -0.4560000 0.11019 -0.4500000 0.11766 -0.4440000 0.13204 -0.4380000 0.13370 -0.4320000 0.13578 -0.4260000 0.13915 -0.4200000 0.15254 -0.4140000 0.15478 -0.4080000 0.16304 -0.4020000 0.16909 -0.3960000 0.18206 -0.3900000 0.18788 -0.3840000 0.20485 -0.3780000 0.22063 -0.3720000 0.22428 -0.3660000 0.23467 -0.3600000 0.24073 -0.3540000 0.25064 -0.3480000 0.26334 -0.3420000 0.27149 -0.3360000 0.29496 -0.3300000 0.31539 -0.3240000 0.33865 -0.3180000 0.36674 -0.3120000 0.40804 -0.3060000 0.43759 -0.3000000 0.47239 -0.2940000 0.50549 -0.2880000 0.54715 -0.2820000 0.60573 -0.2760000 0.65035 -0.2700000 0.70267 -0.2640000 0.72653 -0.2580000 0.76981 -0.2520000 0.84114 -0.2460000 0.90386 -0.2400000 0.96558 -0.2340000 1.04327 -0.2280000 1.10108 -0.2220000 1.17200 -0.2160000 1.23912 -0.2100000 1.31473 -0.2040000 1.38835 -0.1980000 1.44913 -0.1920000 1.51758 -0.1860000 1.58541 -0.1800000 1.63373 -0.1740000 1.71587 -0.1680000 1.79379 -0.1620000 1.87827 -0.1560000 1.95901 -0.1500000 2.07458 -0.1440000 2.15978 -0.1380000 2.25920 -0.1320000 2.37965 -0.1260000 2.48885 -0.1200000 2.61133 -0.1140000 2.71957 -0.1080000 2.85801 -0.1020000 2.99256 -0.0960000 3.10352 -0.0900000 3.18885 -0.0840000 3.24182 -0.0780000 3.33955 -0.0720000 3.42230 -0.0660000 3.50767 -0.0600000 3.61331 -0.0540000 3.73916 -0.0480000 3.86000 -0.0420000 3.94928 -0.0360000 4.02403 -0.0300000 4.13173 -0.0240000 4.26566 -0.0180000 4.32377 -0.0120000 4.40683 -0.0060000 4.54354 0.0000000 4.64692 0.0060000 4.78945 0.0120000 4.97259 0.0180000 5.12798 0.0240000 5.22596 0.0300000 5.25946 0.0360000 5.26608 0.0420000 5.27511 0.0480000 5.28521 0.0540000 5.29590 0.0600000 5.33591 0.0660000 5.36415 0.0720000 5.38177 0.0780000 5.38991 0.0840000 5.39691 0.0900000 5.40927 0.0960000 5.41794 0.1020000 5.42797 0.1080000 5.44297 0.1140000 5.45469 0.1200000 5.48132 0.1260000 5.50498 0.1320000 5.50906 0.1380000 5.52535 0.1440000 5.52943 0.1500000 5.54382 0.1560000 5.54595 0.1620000 5.55578 0.1680000 5.56520 0.1740000 5.58521 0.1800000 5.59377 0.1860000 5.60660 0.1920000 5.61986 0.1980000 5.63708 0.2040000 5.64263 0.2100000 5.66706 0.2160000 5.67923 0.2220000 5.68275 0.2280000 5.69312 0.2340000 5.70358 0.2400000 5.70710 itr= 1 neu= 1.4405 moment= 0.0296 te= -3010.3098637 err= 0.400 *** no convergence interval= 1 cpu time= 1.25 sec sdftyp=mjw reltyp=nrl dmpc=0.020 Ni itr= 1 neu 1.4405 chr,spn 11.3852 0.0296 intc,ints -0.7064 -0.0523 rms err= 0.400 0.396 ef= 0.6448145 0.6546154 def= 0.5205872 0.5864496 total energy= -3010.3098637 *** type-Ni Ni (z= 28.0) *** core charge in the muffin-tin sphere =17.9934071 valence charge in the cell (spin up ) = 0.29331(s) 0.31542(p) 4.78867(d) valence charge in the cell (spin down) = 0.26786(s) 0.32667(p) 4.72108(d) total charge= 28.70642 valence charge (up/down)= 5.39740 5.31561 spin moment= 0.08179 orbital moment= 0.00000 core level (spin up ) -594.4461367 Ry(1s) -69.3517190 Ry(2s) -60.4597952 Ry(2p) -6.6600054 Ry(3s) -3.9516024 Ry(3p) core level (spin down) -594.4359338 Ry(1s) -69.3076531 Ry(2s) -60.4239968 Ry(2p) -6.5898241 Ry(3s) -3.8831128 Ry(3p) hyperfine field of Ni 107.185 KG (core= -73.041 KG valence= 180.225 KG ) core contribution -8.395 KG(1s) -183.796 KG(2s) 119.150 KG(3s) charge density at the nucleus 14828.9448 (core= 14821.8438 valence= 7.1010 ) core contribution 13396.9120(1s) 1243.2054(2s) 181.7265(3s) sbtime report routine 1 2 3 4 count 290 290 290 2 cpu(sec) 0.75 0.30 0.09 0.02 cpu used 5.61 sec