[Re:02] plotting DOS

Posted on : August 06, 2015 (Thu) 21:17:47

by karim

Hello Hitoshi
Thank you for your reply

Simply, more details about these columns :
DOS of component 1, total DOS and integrated DOS

Example outpute.dos: <in/co
(i got the convergence in first calculation "go")
6-Aug-2015

OpenMP required stack size: 2087192.
Use the followings command for Linux csh/tcsh:
------------------------------
setenv KMP_STACKSIZE 3M
limit stacksize unlimited
setenv OMP_NUM_THREADS n
------------------------------
Here, n is the number of threads to be used, maybe 8

meshr mse ng mxl
400 201 15 3



data read in
go=dos file=co
brvtyp=hcp a= 4.74000 c/a= 1.62150 b/a= 0.00000
alpha= 0.0 beta= 0.0 gamma= 0.0
edelt= 1.0E-03 ewidth= 1.000 reltyp=sra sdftyp=mjw magtyp=mag
record=2nd outtyp=quit bzqlty=1 maxitr= 1 pmix= 0.02300
ntyp= 1 natm= 2 ncmpx= 1


complex energy mesh
1( -0.7500, 0.0010) 2( -0.7450, 0.0010) 3( -0.7400, 0.0010)
4( -0.7350, 0.0010) 5( -0.7300, 0.0010) 6( -0.7250, 0.0010)
7( -0.7200, 0.0010) 8( -0.7150, 0.0010) 9( -0.7100, 0.0010)
10( -0.7050, 0.0010) 11( -0.7000, 0.0010) 12( -0.6950, 0.0010)
13( -0.6900, 0.0010) 14( -0.6850, 0.0010) 15( -0.6800, 0.0010)
16( -0.6750, 0.0010) 17( -0.6700, 0.0010) 18( -0.6650, 0.0010)
19( -0.6600, 0.0010) 20( -0.6550, 0.0010) 21( -0.6500, 0.0010)
22( -0.6450, 0.0010) 23( -0.6400, 0.0010) 24( -0.6350, 0.0010)
25( -0.6300, 0.0010) 26( -0.6250, 0.0010) 27( -0.6200, 0.0010)
28( -0.6150, 0.0010) 29( -0.6100, 0.0010) 30( -0.6050, 0.0010)
31( -0.6000, 0.0010) 32( -0.5950, 0.0010) 33( -0.5900, 0.0010)
34( -0.5850, 0.0010) 35( -0.5800, 0.0010) 36( -0.5750, 0.0010)
37( -0.5700, 0.0010) 38( -0.5650, 0.0010) 39( -0.5600, 0.0010)
40( -0.5550, 0.0010) 41( -0.5500, 0.0010) 42( -0.5450, 0.0010)
43( -0.5400, 0.0010) 44( -0.5350, 0.0010) 45( -0.5300, 0.0010)
46( -0.5250, 0.0010) 47( -0.5200, 0.0010) 48( -0.5150, 0.0010)
49( -0.5100, 0.0010) 50( -0.5050, 0.0010) 51( -0.5000, 0.0010)
52( -0.4950, 0.0010) 53( -0.4900, 0.0010) 54( -0.4850, 0.0010)
55( -0.4800, 0.0010) 56( -0.4750, 0.0010) 57( -0.4700, 0.0010)
58( -0.4650, 0.0010) 59( -0.4600, 0.0010) 60( -0.4550, 0.0010)
61( -0.4500, 0.0010) 62( -0.4450, 0.0010) 63( -0.4400, 0.0010)
64( -0.4350, 0.0010) 65( -0.4300, 0.0010) 66( -0.4250, 0.0010)
67( -0.4200, 0.0010) 68( -0.4150, 0.0010) 69( -0.4100, 0.0010)
70( -0.4050, 0.0010) 71( -0.4000, 0.0010) 72( -0.3950, 0.0010)
73( -0.3900, 0.0010) 74( -0.3850, 0.0010) 75( -0.3800, 0.0010)
76( -0.3750, 0.0010) 77( -0.3700, 0.0010) 78( -0.3650, 0.0010)
79( -0.3600, 0.0010) 80( -0.3550, 0.0010) 81( -0.3500, 0.0010)
82( -0.3450, 0.0010) 83( -0.3400, 0.0010) 84( -0.3350, 0.0010)
85( -0.3300, 0.0010) 86( -0.3250, 0.0010) 87( -0.3200, 0.0010)
88( -0.3150, 0.0010) 89( -0.3100, 0.0010) 90( -0.3050, 0.0010)
91( -0.3000, 0.0010) 92( -0.2950, 0.0010) 93( -0.2900, 0.0010)
94( -0.2850, 0.0010) 95( -0.2800, 0.0010) 96( -0.2750, 0.0010)
97( -0.2700, 0.0010) 98( -0.2650, 0.0010) 99( -0.2600, 0.0010)
100( -0.2550, 0.0010) 101( -0.2500, 0.0010) 102( -0.2450, 0.0010)
103( -0.2400, 0.0010) 104( -0.2350, 0.0010) 105( -0.2300, 0.0010)
106( -0.2250, 0.0010) 107( -0.2200, 0.0010) 108( -0.2150, 0.0010)
109( -0.2100, 0.0010) 110( -0.2050, 0.0010) 111( -0.2000, 0.0010)
112( -0.1950, 0.0010) 113( -0.1900, 0.0010) 114( -0.1850, 0.0010)
115( -0.1800, 0.0010) 116( -0.1750, 0.0010) 117( -0.1700, 0.0010)
118( -0.1650, 0.0010) 119( -0.1600, 0.0010) 120( -0.1550, 0.0010)
121( -0.1500, 0.0010) 122( -0.1450, 0.0010) 123( -0.1400, 0.0010)
124( -0.1350, 0.0010) 125( -0.1300, 0.0010) 126( -0.1250, 0.0010)
127( -0.1200, 0.0010) 128( -0.1150, 0.0010) 129( -0.1100, 0.0010)
130( -0.1050, 0.0010) 131( -0.1000, 0.0010) 132( -0.0950, 0.0010)
133( -0.0900, 0.0010) 134( -0.0850, 0.0010) 135( -0.0800, 0.0010)
136( -0.0750, 0.0010) 137( -0.0700, 0.0010) 138( -0.0650, 0.0010)
139( -0.0600, 0.0010) 140( -0.0550, 0.0010) 141( -0.0500, 0.0010)
142( -0.0450, 0.0010) 143( -0.0400, 0.0010) 144( -0.0350, 0.0010)
145( -0.0300, 0.0010) 146( -0.0250, 0.0010) 147( -0.0200, 0.0010)
148( -0.0150, 0.0010) 149( -0.0100, 0.0010) 150( -0.0050, 0.0010)
151( 0.0000, 0.0010) 152( 0.0050, 0.0010) 153( 0.0100, 0.0010)
154( 0.0150, 0.0010) 155( 0.0200, 0.0010) 156( 0.0250, 0.0010)
157( 0.0300, 0.0010) 158( 0.0350, 0.0010) 159( 0.0400, 0.0010)
160( 0.0450, 0.0010) 161( 0.0500, 0.0010) 162( 0.0550, 0.0010)
163( 0.0600, 0.0010) 164( 0.0650, 0.0010) 165( 0.0700, 0.0010)
166( 0.0750, 0.0010) 167( 0.0800, 0.0010) 168( 0.0850, 0.0010)
169( 0.0900, 0.0010) 170( 0.0950, 0.0010) 171( 0.1000, 0.0010)
172( 0.1050, 0.0010) 173( 0.1100, 0.0010) 174( 0.1150, 0.0010)
175( 0.1200, 0.0010) 176( 0.1250, 0.0010) 177( 0.1300, 0.0010)
178( 0.1350, 0.0010) 179( 0.1400, 0.0010) 180( 0.1450, 0.0010)
181( 0.1500, 0.0010) 182( 0.1550, 0.0010) 183( 0.1600, 0.0010)
184( 0.1650, 0.0010) 185( 0.1700, 0.0010) 186( 0.1750, 0.0010)
187( 0.1800, 0.0010) 188( 0.1850, 0.0010) 189( 0.1900, 0.0010)
190( 0.1950, 0.0010) 191( 0.2000, 0.0010) 192( 0.2050, 0.0010)
193( 0.2100, 0.0010) 194( 0.2150, 0.0010) 195( 0.2200, 0.0010)
196( 0.2250, 0.0010) 197( 0.2300, 0.0010) 198( 0.2350, 0.0010)
199( 0.2400, 0.0010) 200( 0.2450, 0.0010) 201( 0.2500, 0.0010)

file to be accessed=co
rmt( 1)= 1.00000 rmt( 1)= 1.00000
***wrn in chklat...given rmt's conflict; reduced

lattice constant
bravais=hcp a= 4.74000 c/a= 1.6215 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 120.00

primitive translation vectors
a=( 0.50000 -0.86603 0.00000)
b=( 0.50000 0.86603 0.00000)
c=( 0.00000 0.00000 1.62150)

reciprocal lattice vectors
ga=( 1.00000 -0.57735 0.00000)
gb=( 1.00000 0.57735 -0.00000)
gc=( -0.00000 0.00000 0.61671)

type of site
type=Co rmt= 0.49766 field= 0.000 lmxtyp= 2
component= 1 anclr= 27. conc= 1.0000

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=Co
position= 0.50000000 0.28867513 0.81075000 type=Co

***msg in spmain...new ew, ez generated
ew= 0.46763 ez= 0.70543

preta= 0.25191 eta= 0.25191

symop E C6 C3 C2 C3- C6- C2'*6
g 1 1 1 1 1 1 1 1 1 1 1 1
u 1 1 1 1 1 1 1 1 1 1 1 1

last= 243 np= 25 nt= 249 nrpt= 257 nk= 4 nd= 3

core configuration for Z= 27
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 *****
Co_2


DOS of component 1
-0.7500 0.0062 -0.0005 0.0114
-0.7450 0.0070 -0.0005 0.0115
-0.7400 0.0081 -0.0005 0.0116
-0.7350 0.0096 -0.0005 0.0117
-0.7300 0.0118 -0.0004 0.0118
-0.7250 0.0150 -0.0004 0.0119
-0.7200 0.0200 -0.0004 0.0120
-0.7150 0.0288 -0.0003 0.0122
-0.7100 0.0460 -0.0003 0.0123
-0.7050 0.0870 -0.0003 0.0124
-0.7000 0.2302 -0.0002 0.0126
-0.6950 1.6543 -0.0002 0.0127
-0.6900 2.2086 -0.0002 0.0129
-0.6850 0.2568 -0.0001 0.0130
-0.6800 0.0930 -0.0001 0.0132
-0.6750 0.0484 -0.0001 0.0133
-0.6700 0.0302 -0.0000 0.0135
-0.6650 0.0211 0.0000 0.0137
-0.6600 0.0159 0.0001 0.0139
-0.6550 0.0127 0.0001 0.0141
-0.6500 0.0106 0.0002 0.0143
-0.6450 0.0091 0.0002 0.0145
-0.6400 0.0082 0.0003 0.0148
-0.6350 0.0075 0.0003 0.0150
-0.6300 0.0070 0.0004 0.0153
-0.6250 0.0067 0.0005 0.0156
-0.6200 0.0066 0.0006 0.0159
-0.6150 0.0065 0.0006 0.0162
-0.6100 0.0066 0.0007 0.0165
-0.6050 0.0068 0.0009 0.0169
-0.6000 0.0071 0.0010 0.0173
-0.5950 0.0076 0.0012 0.0177
-0.5900 0.0082 0.0014 0.0181
-0.5850 0.0091 0.0016 0.0186
-0.5800 0.0103 0.0019 0.0192
-0.5750 0.0119 0.0023 0.0198
-0.5700 0.0142 0.0029 0.0205
-0.5650 0.0175 0.0037 0.0214
-0.5600 0.0224 0.0048 0.0225
-0.5550 0.0304 0.0066 0.0240
-0.5500 0.0442 0.0098 0.0262
-0.5450 0.0717 0.0159 0.0301
-0.5400 0.1387 0.0310 0.0387
-0.5350 0.3827 0.0855 0.0683
-0.5300 3.2066 0.7162 0.4027
-0.5250 2.6154 0.5842 0.3337
-0.5200 0.3544 0.0793 0.0675
-0.5150 0.1327 0.0298 0.0423
-0.5100 0.0697 0.0157 0.0360
-0.5050 0.0435 0.0099 0.0341
-0.5000 0.0302 0.0070 0.0338
-0.4950 0.0226 0.0053 0.0344
-0.4900 0.0179 0.0043 0.0355
-0.4850 0.0148 0.0037 0.0370
-0.4800 0.0127 0.0032 0.0388
-0.4750 0.0113 0.0029 0.0409
-0.4700 0.0103 0.0027 0.0435
-0.4650 0.0097 0.0026 0.0465
-0.4600 0.0093 0.0026 0.0500
-0.4550 0.0092 0.0026 0.0542
-0.4500 0.0093 0.0026 0.0592
-0.4450 0.0096 0.0027 0.0652
-0.4400 0.0102 0.0028 0.0726
-0.4350 0.0111 0.0030 0.0819
-0.4300 0.0124 0.0032 0.0939
-0.4250 0.0143 0.0035 0.1097
-0.4200 0.0171 0.0040 0.1313
-0.4150 0.0214 0.0046 0.1625
-0.4100 0.0282 0.0055 0.2103
-0.4050 0.0403 0.0069 0.2908
-0.4000 0.0649 0.0093 0.4475
-0.3950 0.1325 0.0146 0.8460
-0.3900 0.5727 0.0306 3.0543
-0.3850 1.5652 0.1513 9.9151
-0.3800 3.2280 0.4646 23.8739
-0.3750 0.3284 0.0536 2.4691
-0.3700 0.1848 0.0412 1.5158
-0.3650 0.3034 0.0847 2.8756
-0.3600 3.1671 0.9969 49.5799
-0.3550 1.2318 0.3448 6.9362
-0.3500 0.1998 0.0759 1.8656
-0.3450 0.0826 0.1109 2.9269
-0.3400 0.0467 1.6090 42.9155
-0.3350 0.0308 0.0726 1.9334
-0.3300 0.0222 0.0258 0.6865
-0.3250 0.0170 0.0155 0.4128
-0.3200 0.0136 0.0117 0.3133
-0.3150 0.0113 0.0102 0.2745
-0.3100 0.0096 0.0097 0.2690
-0.3050 0.0083 0.0100 0.2923
-0.3000 0.0073 0.0113 0.3559
-0.2950 0.0066 0.0145 0.5008
-0.2900 0.0062 0.0226 0.8765
-0.2850 0.0064 0.0534 2.3222
-0.2800 0.0146 0.4794 22.4681
-0.2750 0.0094 0.2354 10.8960
-0.2700 0.0053 0.0440 1.8033
-0.2650 0.0048 0.0232 0.7819
-0.2600 0.0046 0.0181 0.4907
-0.2550 0.0047 0.0173 0.3807
-0.2500 0.0049 0.0186 0.3415
-0.2450 0.0054 0.0217 0.3429
-0.2400 0.0063 0.0273 0.3809
-0.2350 0.0080 0.0376 0.4726
-0.2300 0.0119 0.0591 0.6919
-0.2250 0.0251 0.1258 1.4912
-0.2200 0.2915 1.3419 19.8298
-0.2150 0.0823 0.4626 3.4428
-0.2100 0.5203 3.2396 7.9131
-0.2050 0.2831 1.7697 21.9579
-0.2000 0.0453 0.3010 12.7496
-0.1950 0.0189 0.1957 31.4494
-0.1900 0.0111 1.0730 27.4319
-0.1850 0.0079 0.3088 6.3488
-0.1800 0.0066 0.0845 2.1644
-0.1750 0.0070 0.0608 2.1344
-0.1700 0.0127 0.1007 9.5942
-0.1650 0.1680 1.1774 31.0081
-0.1600 0.0230 0.1611 4.4218
-0.1550 0.0067 0.0467 1.5801
-0.1500 0.0041 0.0294 1.4721
-0.1450 0.0031 0.0258 3.4748
-0.1400 0.0027 0.0321 21.1357
-0.1350 0.0024 0.1164 14.4038
-0.1300 0.0023 0.1677 20.3775
-0.1250 0.0022 0.0345 2.6273
-0.1200 0.0022 0.0257 1.1688
-0.1150 0.0023 0.0262 0.7979
-0.1100 0.0025 0.0307 0.7011
-0.1050 0.0028 0.0402 0.7517
-0.1000 0.0037 0.0601 0.9842
-0.0950 0.0060 0.1103 1.6723
-0.0900 0.0151 0.3055 4.5921
-0.0850 0.1605 3.4087 66.0756
-0.0800 0.0553 1.1627 13.2351
-0.0750 0.0104 0.2261 3.0084
-0.0700 0.0049 0.1292 2.1068
-0.0650 0.0032 0.1462 4.5636
-0.0600 0.0025 0.3563 13.4702
-0.0550 0.0021 5.6001 8.1675
-0.0500 0.0019 0.7954 24.9801
-0.0450 0.0017 0.1844 167.8868
-0.0400 0.0016 0.0801 39.4659
-0.0350 0.0016 0.0481 3.7154
-0.0300 0.0016 0.0343 1.5273
-0.0250 0.0015 0.0270 0.8738
-0.0200 0.0015 0.0229 0.5818
-0.0150 0.0016 0.0205 0.4235
-0.0100 0.0016 0.0191 0.3271
-0.0050 0.0016 0.0185 0.2638
0.0000 0.0017 0.0185 0.2199
0.0050 0.0018 0.0189 0.1884
0.0100 0.0019 0.0198 0.1652
0.0150 0.0020 0.0213 0.1480
0.0200 0.0022 0.0234 0.1353
0.0250 0.0024 0.0262 0.1264
0.0300 0.0027 0.0301 0.1209
0.0350 0.0031 0.0355 0.1190
0.0400 0.0038 0.0431 0.1213
0.0450 0.0047 0.0542 0.1296
0.0500 0.0062 0.0713 0.1480
0.0550 0.0089 0.1000 0.1864
0.0600 0.0148 0.1549 0.2747
0.0650 0.0321 0.2918 0.5396
0.0700 0.1391 0.9852 2.1812
0.0750 1.2571 7.6435 19.3112
0.0800 0.0948 1.6488 1.5973
0.0850 0.3446 14.2965 6.6391
0.0900 0.1328 5.4066 2.5585
0.0950 0.0269 0.9151 0.5128
0.1000 0.0128 0.3663 0.2439
0.1050 0.0082 0.1982 0.1547
0.1100 0.0061 0.1251 0.1129
0.1150 0.0049 0.0868 0.0895
0.1200 0.0043 0.0642 0.0748
0.1250 0.0039 0.0498 0.0648
0.1300 0.0037 0.0400 0.0578
0.1350 0.0036 0.0332 0.0526
0.1400 0.0036 0.0282 0.0487
0.1450 0.0037 0.0246 0.0457
0.1500 0.0039 0.0219 0.0435
0.1550 0.0042 0.0199 0.0419
0.1600 0.0046 0.0185 0.0408
0.1650 0.0052 0.0175 0.0404
0.1700 0.0059 0.0171 0.0406
0.1750 0.0069 0.0172 0.0415
0.1800 0.0084 0.0180 0.0436
0.1850 0.0106 0.0197 0.0472
0.1900 0.0139 0.0228 0.0535
0.1950 0.0193 0.0285 0.0645
0.2000 0.0292 0.0393 0.0853
0.2050 0.0501 0.0629 0.1303
0.2100 0.1074 0.1284 0.2549
0.2150 0.3814 0.4430 0.8528
0.2200 9.6366 11.0837 21.0753
0.2250 0.5467 0.6324 1.2129
0.2300 0.1292 0.1521 0.3000
0.2350 0.0567 0.0685 0.1411
0.2400 0.0320 0.0399 0.0868
0.2450 0.0208 0.0268 0.0619
0.2500 0.0148 0.0197 0.0484


total DOS
-0.7475000 0.02797
-0.7425000 0.03106
-0.7375000 0.03512
-0.7325000 0.04067
-0.7275000 0.04860
-0.7225000 0.06063
-0.7175000 0.08033
-0.7125000 0.11634
-0.7075000 0.19409
-0.7025000 0.42024
-0.6975000 1.80620
-0.6925000 18.93035
-0.6875000 2.21129
-0.6825000 0.45957
-0.6775000 0.20783
-0.6725000 0.12516
-0.6675000 0.08822
-0.6625000 0.06880
-0.6575000 0.05755
-0.6525000 0.05065
-0.6475000 0.04629
-0.6425000 0.04354
-0.6375000 0.04188
-0.6325000 0.04100
-0.6275000 0.04073
-0.6225000 0.04095
-0.6175000 0.04160
-0.6125000 0.04267
-0.6075000 0.04416
-0.6025000 0.04609
-0.5975000 0.04855
-0.5925000 0.05164
-0.5875000 0.05553
-0.5825000 0.06046
-0.5775000 0.06684
-0.5725000 0.07530
-0.5675000 0.08690
-0.5625000 0.10352
-0.5575000 0.12874
-0.5525000 0.17017
-0.5475000 0.24629
-0.5425000 0.41270
-0.5375000 0.91077
-0.5325000 4.29305
-0.5275000 37.90375
-0.5225000 3.72892
-0.5175000 0.86699
-0.5125000 0.41096
-0.5075000 0.25761
-0.5025000 0.18914
-0.4975000 0.15391
-0.4925000 0.13454
-0.4875000 0.12387
-0.4825000 0.11852
-0.4775000 0.11681
-0.4725000 0.11784
-0.4675000 0.12117
-0.4625000 0.12662
-0.4575000 0.13424
-0.4525000 0.14426
-0.4475000 0.15710
-0.4425000 0.17343
-0.4375000 0.19430
-0.4325000 0.22133
-0.4275000 0.25705
-0.4225000 0.30569
-0.4175000 0.37459
-0.4125000 0.47771
-0.4075000 0.64458
-0.4025000 0.94871
-0.3975000 1.63073
-0.3925000 4.20145
-0.3875000 27.55287
-0.3825000 113.17685
-0.3775000 19.88072
-0.3725000 4.71098
-0.3675000 4.98844
-0.3625000 31.15917
-0.3575000 100.05969
-0.3525000 8.93167
-0.3475000 5.03063
-0.3425000 43.43769
-0.3375000 24.13101
-0.3325000 2.68573
-0.3275000 1.25820
-0.3225000 0.84924
-0.3175000 0.68656
-0.3125000 0.62804
-0.3075000 0.63876
-0.3025000 0.72421
-0.2975000 0.93528
-0.2925000 1.45085
-0.2875000 3.09725
-0.2825000 15.86510
-0.2775000 112.65293
-0.2725000 9.61405
-0.2675000 2.57353
-0.2625000 1.35391
-0.2575000 0.95510
-0.2525000 0.80652
-0.2475000 0.77523
-0.2425000 0.82912
-0.2375000 0.98492
-0.2325000 1.33818
-0.2275000 2.35450
-0.2225000 12.36400
-0.2175000 35.79363
-0.2125000 12.48977
-0.2075000 69.72105
-0.2025000 67.25196
-0.1975000 86.24921
-0.1925000 81.25968
-0.1875000 64.77384
-0.1825000 7.58703
-0.1775000 4.30607
-0.1725000 8.44549
-0.1675000 53.36388
-0.1625000 55.12468
-0.1575000 5.31003
-0.1525000 3.04715
-0.1475000 4.34138
-0.1425000 37.04664
-0.1375000 20.63462
-0.1325000 115.08233
-0.1275000 14.87198
-0.1225000 3.58355
-0.1175000 2.00777
-0.1125000 1.58075
-0.1075000 1.55791
-0.1025000 1.86968
-0.0975000 2.81381
-0.0925000 6.09625
-0.0875000 39.33619
-0.0825000 178.16201
-0.0775000 13.82645
-0.0725000 5.27940
-0.0675000 5.99556
-0.0625000 40.67310
-0.0575000 18.85311
-0.0525000 82.35274
-0.0475000 132.17824
-0.0425000 130.77289
-0.0375000 23.57353
-0.0325000 4.86070
-0.0275000 2.40404
-0.0225000 1.50354
-0.0175000 1.05948
-0.0125000 0.80454
-0.0075000 0.64398
-0.0025000 0.53668
0.0025000 0.46231
0.0075000 0.40992
0.0125000 0.37333
0.0175000 0.34905
0.0225000 0.33528
0.0275000 0.33159
0.0325000 0.33886
0.0375000 0.35974
0.0425000 0.39985
0.0475000 0.47075
0.0525000 0.59814
0.0575000 0.84877
0.0625000 1.45377
0.0675000 3.89470
0.0725000 50.97588
0.0775000 18.61789
0.0825000 19.14210
0.0875000 112.09813
0.0925000 9.11106
0.0975000 2.48639
0.1025000 1.21823
0.1075000 0.74901
0.1125000 0.52104
0.1175000 0.39206
0.1225000 0.31164
0.1275000 0.25807
0.1325000 0.22069
0.1375000 0.19378
0.1425000 0.17406
0.1475000 0.15958
0.1525000 0.14916
0.1575000 0.14213
0.1625000 0.13817
0.1675000 0.13733
0.1725000 0.13998
0.1775000 0.14704
0.1825000 0.16029
0.1875000 0.18315
0.1925000 0.22256
0.1975000 0.29405
0.2025000 0.43827
0.2075000 0.79216
0.2125000 2.10178
0.2175000 22.78380
0.2225000 42.82144
0.2275000 2.74066
0.2325000 0.90488
0.2375000 0.46721
0.2425000 0.29543
0.2475000 0.21015


integrated DOS
-0.7500000 0.00000
-0.7450000 0.00014
-0.7400000 0.00030
-0.7350000 0.00047
-0.7300000 0.00067
-0.7250000 0.00092
-0.7200000 0.00122
-0.7150000 0.00162
-0.7100000 0.00220
-0.7050000 0.00317
-0.7000000 0.00528
-0.6950000 0.01431
-0.6900000 0.10896
-0.6850000 0.12001
-0.6800000 0.12231
-0.6750000 0.12335
-0.6700000 0.12398
-0.6650000 0.12442
-0.6600000 0.12476
-0.6550000 0.12505
-0.6500000 0.12530
-0.6450000 0.12553
-0.6400000 0.12575
-0.6350000 0.12596
-0.6300000 0.12617
-0.6250000 0.12637
-0.6200000 0.12658
-0.6150000 0.12678
-0.6100000 0.12700
-0.6050000 0.12722
-0.6000000 0.12745
-0.5950000 0.12769
-0.5900000 0.12795
-0.5850000 0.12823
-0.5800000 0.12853
-0.5750000 0.12886
-0.5700000 0.12924
-0.5650000 0.12967
-0.5600000 0.13019
-0.5550000 0.13084
-0.5500000 0.13169
-0.5450000 0.13292
-0.5400000 0.13498
-0.5350000 0.13954
-0.5300000 0.16100
-0.5250000 0.35052
-0.5200000 0.36916
-0.5150000 0.37350
-0.5100000 0.37555
-0.5050000 0.37684
-0.5000000 0.37779
-0.4950000 0.37856
-0.4900000 0.37923
-0.4850000 0.37985
-0.4800000 0.38044
-0.4750000 0.38103
-0.4700000 0.38161
-0.4650000 0.38222
-0.4600000 0.38285
-0.4550000 0.38352
-0.4500000 0.38425
-0.4450000 0.38503
-0.4400000 0.38590
-0.4350000 0.38687
-0.4300000 0.38798
-0.4250000 0.38926
-0.4200000 0.39079
-0.4150000 0.39266
-0.4100000 0.39505
-0.4050000 0.39827
-0.4000000 0.40302
-0.3950000 0.41117
-0.3900000 0.43218
-0.3850000 0.56994
-0.3800000 1.13583
-0.3750000 1.23523
-0.3700000 1.25879
-0.3650000 1.28373
-0.3600000 1.43952
-0.3550000 1.93982
-0.3500000 1.98448
-0.3450000 2.00963
-0.3400000 2.22682
-0.3350000 2.34748
-0.3300000 2.36091
-0.3250000 2.36720
-0.3200000 2.37144
-0.3150000 2.37488
-0.3100000 2.37802
-0.3050000 2.38121
-0.3000000 2.38483
-0.2950000 2.38951
-0.2900000 2.39676
-0.2850000 2.41225
-0.2800000 2.49157
-0.2750000 3.05484
-0.2700000 3.10291
-0.2650000 3.11578
-0.2600000 3.12255
-0.2550000 3.12732
-0.2500000 3.13135
-0.2450000 3.13523
-0.2400000 3.13938
-0.2350000 3.14430
-0.2300000 3.15099
-0.2250000 3.16276
-0.2200000 3.22458
-0.2150000 3.40355
-0.2100000 3.46600
-0.2050000 3.81461
-0.2000000 4.15087
-0.1950000 4.58211
-0.1900000 4.98841
-0.1850000 5.31228
-0.1800000 5.35021
-0.1750000 5.37175
-0.1700000 5.41397
-0.1650000 5.68079
-0.1600000 5.95642
-0.1550000 5.98297
-0.1500000 5.99820
-0.1450000 6.01991
-0.1400000 6.20514
-0.1350000 6.30831
-0.1300000 6.88373
-0.1250000 6.95809
-0.1200000 6.97600
-0.1150000 6.98604
-0.1100000 6.99395
-0.1050000 7.00174
-0.1000000 7.01108
-0.0950000 7.02515
-0.0900000 7.05563
-0.0850000 7.25232
-0.0800000 8.14313
-0.0750000 8.21226
-0.0700000 8.23866
-0.0650000 8.26863
-0.0600000 8.47200
-0.0550000 8.56626
-0.0500000 8.97803
-0.0450000 9.63892
-0.0400000 10.29278
-0.0350000 10.41065
-0.0300000 10.43495
-0.0250000 10.44697
-0.0200000 10.45449
-0.0150000 10.45979
-0.0100000 10.46381
-0.0050000 10.46703
0.0000000 10.46972
0.0050000 10.47203
0.0100000 10.47408
0.0150000 10.47594
0.0200000 10.47769
0.0250000 10.47937
0.0300000 10.48102
0.0350000 10.48272
0.0400000 10.48452
0.0450000 10.48652
0.0500000 10.48887
0.0550000 10.49186
0.0600000 10.49610
0.0650000 10.50337
0.0700000 10.52285
0.0750000 10.77773
0.0800000 10.87081
0.0850000 10.96653
0.0900000 11.52702
0.0950000 11.57257
0.1000000 11.58500
0.1050000 11.59109
0.1100000 11.59484
0.1150000 11.59744
0.1200000 11.59940
0.1250000 11.60096
0.1300000 11.60225
0.1350000 11.60336
0.1400000 11.60433
0.1450000 11.60520
0.1500000 11.60599
0.1550000 11.60674
0.1600000 11.60745
0.1650000 11.60814
0.1700000 11.60883
0.1750000 11.60953
0.1800000 11.61026
0.1850000 11.61106
0.1900000 11.61198
0.1950000 11.61309
0.2000000 11.61456
0.2050000 11.61675
0.2100000 11.62072
0.2150000 11.63122
0.2200000 11.74514
0.2250000 11.95925
0.2300000 11.97295
0.2350000 11.97748
0.2400000 11.97981
0.2450000 11.98129
0.2500000 11.98234


DOS of component 1
-0.7500 0.0050 -0.0005 0.0104
-0.7450 0.0055 -0.0005 0.0105
-0.7400 0.0062 -0.0005 0.0105
-0.7350 0.0071 -0.0004 0.0106
-0.7300 0.0083 -0.0004 0.0106
-0.7250 0.0099 -0.0004 0.0107
-0.7200 0.0123 -0.0004 0.0108
-0.7150 0.0160 -0.0003 0.0108
-0.7100 0.0219 -0.0003 0.0109
-0.7050 0.0324 -0.0003 0.0110
-0.7000 0.0540 -0.0002 0.0111
-0.6950 0.1103 -0.0002 0.0111
-0.6900 0.3487 -0.0002 0.0112
-0.6850 5.5716 -0.0001 0.0113
-0.6800 0.8940 -0.0001 0.0114
-0.6750 0.1773 -0.0001 0.0115
-0.6700 0.0739 -0.0000 0.0116
-0.6650 0.0410 -0.0000 0.0117
-0.6600 0.0265 0.0000 0.0118
-0.6550 0.0189 0.0001 0.0119
-0.6500 0.0144 0.0001 0.0120
-0.6450 0.0116 0.0002 0.0121
-0.6400 0.0098 0.0002 0.0122
-0.6350 0.0085 0.0003 0.0124
-0.6300 0.0076 0.0003 0.0125
-0.6250 0.0070 0.0004 0.0126
-0.6200 0.0066 0.0004 0.0128
-0.6150 0.0063 0.0005 0.0129
-0.6100 0.0062 0.0006 0.0131
-0.6050 0.0061 0.0007 0.0132
-0.6000 0.0062 0.0008 0.0134
-0.5950 0.0064 0.0009 0.0136
-0.5900 0.0066 0.0010 0.0138
-0.5850 0.0071 0.0012 0.0140
-0.5800 0.0076 0.0014 0.0143
-0.5750 0.0084 0.0016 0.0145
-0.5700 0.0094 0.0019 0.0148
-0.5650 0.0109 0.0023 0.0151
-0.5600 0.0128 0.0028 0.0155
-0.5550 0.0156 0.0035 0.0160
-0.5500 0.0197 0.0045 0.0165
-0.5450 0.0261 0.0060 0.0173
-0.5400 0.0367 0.0085 0.0184
-0.5350 0.0566 0.0132 0.0203
-0.5300 0.0999 0.0234 0.0241
-0.5250 0.2264 0.0530 0.0346
-0.5200 0.9372 0.2192 0.0923
-0.5150 18.7036 4.3736 1.5269
-0.5100 0.7121 0.1667 0.0749
-0.5050 0.1968 0.0462 0.0336
-0.5000 0.0911 0.0215 0.0255
-0.4950 0.0528 0.0126 0.0229
-0.4900 0.0349 0.0084 0.0219
-0.4850 0.0250 0.0062 0.0216
-0.4800 0.0190 0.0048 0.0216
-0.4750 0.0152 0.0039 0.0219
-0.4700 0.0125 0.0033 0.0223
-0.4650 0.0107 0.0029 0.0228
-0.4600 0.0093 0.0027 0.0234
-0.4550 0.0083 0.0025 0.0241
-0.4500 0.0076 0.0023 0.0249
-0.4450 0.0070 0.0022 0.0258
-0.4400 0.0066 0.0022 0.0268
-0.4350 0.0063 0.0021 0.0279
-0.4300 0.0061 0.0021 0.0292
-0.4250 0.0060 0.0021 0.0306
-0.4200 0.0059 0.0022 0.0321
-0.4150 0.0060 0.0022 0.0339
-0.4100 0.0061 0.0023 0.0359
-0.4050 0.0063 0.0023 0.0382
-0.4000 0.0066 0.0024 0.0409
-0.3950 0.0069 0.0026 0.0441
-0.3900 0.0074 0.0027 0.0478
-0.3850 0.0081 0.0029 0.0522
-0.3800 0.0090 0.0031 0.0576
-0.3750 0.0101 0.0034 0.0642
-0.3700 0.0115 0.0037 0.0726
-0.3650 0.0135 0.0041 0.0834
-0.3600 0.0162 0.0046 0.0978
-0.3550 0.0200 0.0052 0.1178
-0.3500 0.0258 0.0061 0.1471
-0.3450 0.0352 0.0074 0.1930
-0.3400 0.0521 0.0094 0.2732
-0.3350 0.0893 0.0129 0.4409
-0.3300 0.2183 0.0202 0.9671
-0.3250 3.1955 0.0415 11.1488
-0.3200 1.3705 0.1954 7.5383
-0.3150 3.9742 0.6364 23.1995
-0.3100 0.4524 0.0906 2.3403
-0.3050 0.5223 0.1452 1.8743
-0.3000 9.8364 2.9480 26.3727
-0.2950 0.6731 0.2118 2.3210
-0.2900 0.2423 0.1137 2.1131
-0.2850 2.0092 1.5942 38.6428
-0.2800 0.1566 0.1118 2.5298
-0.2750 0.0579 0.0479 0.9971
-0.2700 0.0348 0.0640 1.3297
-0.2650 0.0245 0.4713 10.1535
-0.2600 0.0187 0.2355 5.0417
-0.2550 0.0149 0.0446 0.9020
-0.2500 0.0123 0.0227 0.4222
-0.2450 0.0105 0.0162 0.2772
-0.2400 0.0091 0.0137 0.2168
-0.2350 0.0080 0.0129 0.1897
-0.2300 0.0072 0.0129 0.1804
-0.2250 0.0066 0.0137 0.1842
-0.2200 0.0062 0.0152 0.2015
-0.2150 0.0058 0.0178 0.2375
-0.2100 0.0057 0.0221 0.3065
-0.2050 0.0058 0.0301 0.4483
-0.2000 0.0063 0.0478 0.7993
-0.1950 0.0081 0.1076 2.0983
-0.1900 0.0282 0.8114 18.2950
-0.1850 0.0217 0.5464 11.9187
-0.1800 0.0118 0.1306 1.8453
-0.1750 0.0159 0.1269 0.8401
-0.1700 0.0315 0.2353 0.6776
-0.1650 0.1214 0.9101 1.3177
-0.1600 2.3956 18.0579 20.3731
-0.1550 0.0932 0.6964 1.0170
-0.1500 0.0273 0.2008 0.4742
-0.1450 0.0140 0.1015 0.4028
-0.1400 0.0095 0.0709 0.4690
-0.1350 0.0088 0.0745 0.7942
-0.1300 0.0221 0.2430 3.6171
-0.1250 0.0418 0.4864 7.5824
-0.1200 0.0071 0.0714 1.1654
-0.1150 0.0043 0.0434 0.9099
-0.1100 0.0034 0.0410 1.2674
-0.1050 0.0030 0.0532 3.0200
-0.1000 0.0027 0.1105 50.6369
-0.0950 0.0026 0.8942 19.4935
-0.0900 0.0026 0.4935 34.2425
-0.0850 0.0027 0.1084 14.9604
-0.0800 0.0029 0.0614 2.5670
-0.0750 0.0037 0.0624 1.5526
-0.0700 0.0069 0.1002 1.9296
-0.0650 0.0415 0.5001 9.0465
-0.0600 0.0404 0.5531 30.7375
-0.0550 0.0068 0.2513 3.4369
-0.0500 0.0038 1.0253 1.2410
-0.0450 0.0030 3.5612 0.9220
-0.0400 0.0028 0.3166 1.0469
-0.0350 0.0029 0.1357 1.9635
-0.0300 0.0032 0.1064 19.2848
-0.0250 0.0038 0.1687 10.8723
-0.0200 0.0052 0.4938 40.1054
-0.0150 0.0081 0.2002 3.4130
-0.0100 0.0168 0.3743 1.8175
-0.0050 0.0639 1.4283 3.2981
0.0000 1.4635 32.9576 61.5633
0.0050 0.0554 1.2338 2.6969
0.0100 0.0156 0.3361 1.0291
0.0150 0.0077 0.1572 0.7563
0.0200 0.0048 0.0931 0.8146
0.0250 0.0035 0.0637 1.3308
0.0300 0.0028 0.0521 5.0244
0.0350 0.0023 0.0872 39.0998
0.0400 0.0021 0.0324 2.5930
0.0450 0.0019 0.0262 1.3016
0.0500 0.0018 0.0229 1.4665
0.0550 0.0017 0.0209 4.8373
0.0600 0.0016 0.0196 9.7386
0.0650 0.0016 0.0191 5.1566
0.0700 0.0016 0.0211 56.6332
0.0750 0.0016 0.0235 55.8612
0.0800 0.0016 0.0219 34.5655
0.0850 0.0016 0.0217 7.1393
0.0900 0.0017 0.0237 2.0564
0.0950 0.0018 0.0270 1.0655
0.1000 0.0020 0.0320 0.6894
0.1050 0.0022 0.0395 0.5102
0.1100 0.0025 0.0513 0.4202
0.1150 0.0030 0.0714 0.3857
0.1200 0.0040 0.1091 0.4053
0.1250 0.0060 0.1931 0.5202
0.1300 0.0117 0.4478 0.9417
0.1350 0.0471 2.0674 3.7364
0.1400 0.4389 20.1591 35.0701
0.1450 0.0269 1.0466 1.9849
0.1500 0.0145 0.3509 0.8335
0.1550 0.0200 0.2464 0.8343
0.1600 0.0725 0.5243 2.4473
0.1650 0.9837 6.2394 31.6589
0.1700 0.0444 0.3079 1.4860
0.1750 0.0142 0.1085 0.4987
0.1800 0.0076 0.0611 0.2754
0.1850 0.0052 0.0415 0.1875
0.1900 0.0041 0.0311 0.1425
0.1950 0.0035 0.0248 0.1157
0.2000 0.0032 0.0207 0.0981
0.2050 0.0030 0.0178 0.0859
0.2100 0.0030 0.0157 0.0769
0.2150 0.0031 0.0143 0.0702
0.2200 0.0032 0.0132 0.0651
0.2250 0.0034 0.0125 0.0612
0.2300 0.0037 0.0121 0.0584
0.2350 0.0041 0.0120 0.0565
0.2400 0.0047 0.0122 0.0557
0.2450 0.0055 0.0129 0.0559
0.2500 0.0066 0.0141 0.0575


total DOS
-0.7475000 0.02101
-0.7425000 0.02299
-0.7375000 0.02549
-0.7325000 0.02873
-0.7275000 0.03307
-0.7225000 0.03911
-0.7175000 0.04793
-0.7125000 0.06164
-0.7075000 0.08481
-0.7025000 0.12909
-0.6975000 0.23178
-0.6925000 0.57706
-0.6875000 4.24333
-0.6825000 17.46352
-0.6775000 1.16663
-0.6725000 0.34138
-0.6675000 0.16946
-0.6625000 0.10583
-0.6575000 0.07558
-0.6525000 0.05901
-0.6475000 0.04911
-0.6425000 0.04287
-0.6375000 0.03880
-0.6325000 0.03614
-0.6275000 0.03443
-0.6225000 0.03342
-0.6175000 0.03295
-0.6125000 0.03291
-0.6075000 0.03325
-0.6025000 0.03396
-0.5975000 0.03503
-0.5925000 0.03649
-0.5875000 0.03839
-0.5825000 0.04083
-0.5775000 0.04395
-0.5725000 0.04794
-0.5675000 0.05315
-0.5625000 0.06006
-0.5575000 0.06950
-0.5525000 0.08292
-0.5475000 0.10294
-0.5425000 0.13487
-0.5375000 0.19075
-0.5325000 0.30304
-0.5275000 0.58749
-0.5225000 1.76075
-0.5175000 27.11647
-0.5125000 16.63027
-0.5075000 1.43660
-0.5025000 0.52958
-0.4975000 0.28739
-0.4925000 0.18874
-0.4875000 0.13942
-0.4825000 0.11164
-0.4775000 0.09481
-0.4725000 0.08415
-0.4675000 0.07730
-0.4625000 0.07292
-0.4575000 0.07029
-0.4525000 0.06893
-0.4475000 0.06857
-0.4425000 0.06903
-0.4375000 0.07021
-0.4325000 0.07205
-0.4275000 0.07454
-0.4225000 0.07768
-0.4175000 0.08153
-0.4125000 0.08615
-0.4075000 0.09166
-0.4025000 0.09820
-0.3975000 0.10599
-0.3925000 0.11530
-0.3875000 0.12653
-0.3825000 0.14021
-0.3775000 0.15711
-0.3725000 0.17836
-0.3675000 0.20567
-0.3625000 0.24171
-0.3575000 0.29096
-0.3525000 0.36137
-0.3475000 0.46837
-0.3425000 0.64611
-0.3375000 0.98699
-0.3325000 1.86325
-0.3275000 9.33158
-0.3225000 23.38142
-0.3175000 111.44609
-0.3125000 20.41247
-0.3075000 5.53938
-0.3025000 22.97076
-0.2975000 45.93631
-0.2925000 5.47013
-0.2875000 24.19135
-0.2825000 43.81009
-0.2775000 3.78145
-0.2725000 2.65585
-0.2675000 8.48812
-0.2625000 56.74993
-0.2575000 5.10974
-0.2525000 1.49769
-0.2475000 0.83775
-0.2425000 0.60162
-0.2375000 0.49661
-0.2325000 0.45094
-0.2275000 0.44183
-0.2225000 0.46393
-0.2175000 0.52294
-0.2125000 0.63972
-0.2075000 0.87053
-0.2025000 1.38944
-0.1975000 2.96574
-0.1925000 14.18262
-0.1875000 113.57067
-0.1825000 10.67619
-0.1775000 2.98544
-0.1725000 2.10850
-0.1675000 3.42861
-0.1625000 41.12488
-0.1575000 25.64845
-0.1525000 2.69041
-0.1475000 1.38046
-0.1425000 1.17289
-0.1375000 1.47208
-0.1325000 3.77526
-0.1275000 38.17555
-0.1225000 6.23304
-0.1175000 2.18600
-0.1125000 2.29126
-0.1075000 4.08607
-0.1025000 27.03846
-0.0975000 56.54757
-0.0925000 136.91951
-0.0875000 75.80178
-0.0825000 12.24935
-0.0775000 4.11716
-0.0725000 3.58032
-0.0675000 8.55692
-0.0625000 69.33513
-0.0575000 39.34963
-0.0525000 5.53277
-0.0475000 20.49240
-0.0425000 5.32897
-0.0375000 3.45492
-0.0325000 12.07535
-0.0275000 42.59296
-0.0225000 110.44741
-0.0175000 24.32581
-0.0125000 5.58164
-0.0075000 6.79336
-0.0025000 75.27963
0.0025000 58.04142
0.0075000 5.31244
0.0125000 2.46752
0.0175000 1.92675
0.0225000 2.27909
0.0275000 5.20071
0.0325000 68.30804
0.0375000 20.48084
0.0425000 3.56577
0.0475000 2.70261
0.0525000 4.98901
0.0575000 40.00333
0.0625000 10.47879
0.0675000 47.72976
0.0725000 56.81557
0.0775000 177.45311
0.0825000 66.70400
0.0875000 7.57871
0.0925000 3.02516
0.0975000 1.79792
0.1025000 1.28850
0.1075000 1.05621
0.1125000 0.98099
0.1175000 1.04840
0.1225000 1.34396
0.1275000 2.26523
0.1325000 6.60402
0.1375000 99.03217
0.1425000 32.41482
0.1475000 4.27175
0.1525000 2.42907
0.1575000 3.72336
0.1625000 46.34500
0.1675000 20.10908
0.1725000 2.29537
0.1775000 0.99675
0.1825000 0.61063
0.1875000 0.43655
0.1925000 0.34015
0.1975000 0.27991
0.2025000 0.23929
0.2075000 0.21050
0.2125000 0.18951
0.2175000 0.17405
0.2225000 0.16279
0.2275000 0.15501
0.2325000 0.15037
0.2375000 0.14889
0.2425000 0.15097
0.2475000 0.15752


integrated DOS
-0.7500000 0.00000
-0.7450000 0.00011
-0.7400000 0.00022
-0.7350000 0.00035
-0.7300000 0.00049
-0.7250000 0.00066
-0.7200000 0.00085
-0.7150000 0.00109
-0.7100000 0.00140
-0.7050000 0.00182
-0.7000000 0.00247
-0.6950000 0.00363
-0.6900000 0.00651
-0.6850000 0.02773
-0.6800000 0.11505
-0.6750000 0.12088
-0.6700000 0.12259
-0.6650000 0.12344
-0.6600000 0.12396
-0.6550000 0.12434
-0.6500000 0.12464
-0.6450000 0.12488
-0.6400000 0.12510
-0.6350000 0.12529
-0.6300000 0.12547
-0.6250000 0.12564
-0.6200000 0.12581
-0.6150000 0.12598
-0.6100000 0.12614
-0.6050000 0.12631
-0.6000000 0.12648
-0.5950000 0.12665
-0.5900000 0.12683
-0.5850000 0.12703
-0.5800000 0.12723
-0.5750000 0.12745
-0.5700000 0.12769
-0.5650000 0.12796
-0.5600000 0.12826
-0.5550000 0.12860
-0.5500000 0.12902
-0.5450000 0.12953
-0.5400000 0.13021
-0.5350000 0.13116
-0.5300000 0.13268
-0.5250000 0.13561
-0.5200000 0.14442
-0.5150000 0.28000
-0.5100000 0.36315
-0.5050000 0.37033
-0.5000000 0.37298
-0.4950000 0.37442
-0.4900000 0.37536
-0.4850000 0.37606
-0.4800000 0.37662
-0.4750000 0.37709
-0.4700000 0.37751
-0.4650000 0.37790
-0.4600000 0.37826
-0.4550000 0.37861
-0.4500000 0.37896
-0.4450000 0.37930
-0.4400000 0.37965
-0.4350000 0.38000
-0.4300000 0.38036
-0.4250000 0.38073
-0.4200000 0.38112
-0.4150000 0.38153
-0.4100000 0.38196
-0.4050000 0.38242
-0.4000000 0.38291
-0.3950000 0.38344
-0.3900000 0.38401
-0.3850000 0.38465
-0.3800000 0.38535
-0.3750000 0.38613
-0.3700000 0.38703
-0.3650000 0.38805
-0.3600000 0.38926
-0.3550000 0.39072
-0.3500000 0.39252
-0.3450000 0.39487
-0.3400000 0.39810
-0.3350000 0.40303
-0.3300000 0.41235
-0.3250000 0.45901
-0.3200000 0.57591
-0.3150000 1.13314
-0.3100000 1.23521
-0.3050000 1.26290
-0.3000000 1.37776
-0.2950000 1.60744
-0.2900000 1.63479
-0.2850000 1.75574
-0.2800000 1.97480
-0.2750000 1.99370
-0.2700000 2.00698
-0.2650000 2.04942
-0.2600000 2.33317
-0.2550000 2.35872
-0.2500000 2.36621
-0.2450000 2.37040
-0.2400000 2.37341
-0.2350000 2.37589
-0.2300000 2.37814
-0.2250000 2.38035
-0.2200000 2.38267
-0.2150000 2.38529
-0.2100000 2.38849
-0.2050000 2.39284
-0.2000000 2.39979
-0.1950000 2.41461
-0.1900000 2.48553
-0.1850000 3.05338
-0.1800000 3.10676
-0.1750000 3.12169
-0.1700000 3.13223
-0.1650000 3.14937
-0.1600000 3.35500
-0.1550000 3.48324
-0.1500000 3.49669
-0.1450000 3.50360
-0.1400000 3.50946
-0.1350000 3.51682
-0.1300000 3.53570
-0.1250000 3.72657
-0.1200000 3.75774
-0.1150000 3.76867
-0.1100000 3.78013
-0.1050000 3.80056
-0.1000000 3.93575
-0.0950000 4.21849
-0.0900000 4.90308
-0.0850000 5.28209
-0.0800000 5.34334
-0.0750000 5.36393
-0.0700000 5.38183
-0.0650000 5.42461
-0.0600000 5.77129
-0.0550000 5.96804
-0.0500000 5.99570
-0.0450000 6.09816
-0.0400000 6.12481
-0.0350000 6.14208
-0.0300000 6.20246
-0.0250000 6.41542
-0.0200000 6.96766
-0.0150000 7.08929
-0.0100000 7.11720
-0.0050000 7.15116
0.0000000 7.52756
0.0050000 7.81777
0.0100000 7.84433
0.0150000 7.85667
0.0200000 7.86630
0.0250000 7.87770
0.0300000 7.90370
0.0350000 8.24524
0.0400000 8.34765
0.0450000 8.36547
0.0500000 8.37899
0.0550000 8.40393
0.0600000 8.60395
0.0650000 8.65634
0.0700000 8.89499
0.0750000 9.17907
0.0800000 10.06634
0.0850000 10.39986
0.0900000 10.43775
0.0950000 10.45287
0.1000000 10.46186
0.1050000 10.46831
0.1100000 10.47359
0.1150000 10.47849
0.1200000 10.48373
0.1250000 10.49045
0.1300000 10.50178
0.1350000 10.53480
0.1400000 11.02996
0.1450000 11.19204
0.1500000 11.21339
0.1550000 11.22554
0.1600000 11.24416
0.1650000 11.47588
0.1700000 11.57643
0.1750000 11.58790
0.1800000 11.59289
0.1850000 11.59594
0.1900000 11.59812
0.1950000 11.59982
0.2000000 11.60122
0.2050000 11.60242
0.2100000 11.60347
0.2150000 11.60442
0.2200000 11.60529
0.2250000 11.60610
0.2300000 11.60688
0.2350000 11.60763
0.2400000 11.60838
0.2450000 11.60913
0.2500000 11.60992
itr= 1 neu= 5.5923 moment= 0.3698 te= -5558.80533425 err= 0.422
*** no convergence
interval= 1 cpu time= 0.24 sec
sdftyp=mjw reltyp=sra dmpc= 0.02300
Co_2
itr= 1 neu 5.5923 chr,spn 23.5739 0.3698 intc,ints -1.5767 0.0597
rms err= 0.420 0.422
ef= 0.7122034 0.7230566 def= 0.2101526 0.1575171
total energy= -5558.8053342







*** type-Co Co (z= 27.0) ***
core charge in the muffin-tin sphere =17.9900627
valence charge in the cell (spin up ) = 0.17192(s) 0.39139(p) 4.41311(d)
valence charge in the cell (spin down) = 0.32099(s) 0.47915(p) 4.02171(d)
total charge= 27.78833 valence charge (up/down)= 4.97642 4.82185
spin moment= 0.15457 orbital moment= 0.00000

core level (spin up )
-555.4647563 Ry(1s) -64.6636349 Ry(2s) -55.2696743 Ry(2p)
-6.2787031 Ry(3s) -3.6102821 Ry(3p)
core level (spin down)
-555.4537469 Ry(1s) -64.5820460 Ry(2s) -55.2044505 Ry(2p)
-6.1327578 Ry(3s) -3.4691561 Ry(3p)

hyperfine field of Co
-1125.860 KG (core= -172.569 KG valence= -953.291 KG )
core contribution
-16.304 KG(1s) -411.231 KG(2s) 254.966 KG(3s)

charge density at the nucleus
17124.7182 (core= 17116.3102 valence= 8.1747 )
core contribution
15435.0270(1s) 1466.5116(2s) 214.7716(3s)





sbtime report
routine 1 2 3 4
count 8 8 8 2
cpu(sec) 0.10 0.05 0.01 0.01

cpu used 0.39 sec

*******************************
INPUT:
c----------------------Co------------------------------------
dos co
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hcp 4.74 , 1.6215 , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 1 650 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Co 1 1 0.0 2
27 100
c------------------------------------------------------------
c natm
2
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c Co
1/3a 2/3b 1/2c Co
c------------------------------------------------------------