plotting DOS

Posted on : August 05, 2015 (Wed) 19:40:20

by Karim

Dear all

-I need more details about outpute file Dos :
1st column is the length of path along k-vectors , 2nd column is the energy and 3nd column is the Bloch-spectrum function .

-how to use the program gpd for plotting DOS?

Thank you

[Re:01] plotting DOS

Posted on : August 06, 2015 (Thu) 04:24:13

by Hitoshi

Hello Karim,

> I need more details about outpute file Dos
What "details" means?

Below is not dos, but spc result.
> 1st column is the length of path along k-vectors,
> 2nd column is the energy and
> 3nd column is the Bloch-spectrum function.



> -how to use the program gpd for plotting DOS?
1. Install the gnuplot in your system
2. Compile gpd.f
$ gfortran source/gpd.f -o gpd
or
$ ifort source/gpd.f -o gpd
depending on your Fortran compiler
3. run the specx executable to calculate the DOS
$ specx <in/FeDOS.in > out/FeDOS.out
(The sample of input file is attached below)
4. plot the DOS by using the gpd
$ gpd out/FeDOS.out

Hitoshi

c----------------------Fe------------------------------------
go data/Fe
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 5.27 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 1 1 0.0 2
26 100
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 Fe
c------------------------------------------------------------

c----------------------Fe------------------------------------
dos data/Fe
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 5.27 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 1 1 0.0 2
26 100
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 Fe
c------------------------------------------------------------

[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------------------------------------------------------------

[Re:03] plotting DOS

Posted on : August 07, 2015 (Fri) 01:06:30

by Hitoshi

Hello Karim,

The total DOS is the "total" density of states of the material.
1st column is the energy, and 2nd column is the DOS.

Similarly, 1st column of the integrated DOS is the energy and 2nd is integrated DOS.
The total DOS is the differential of the integrated DOS.

DOS of component 1 is partial DOS of the 1st component in the calculation.
1st column is the energy, 2nd is partial dos of s state in the muffin-tin sphere of the component 1, 3rd is p state, 4th is d state and ...
In this case there is only one component (Co).

Hitoshi

[Re:04] plotting DOS

Posted on : September 10, 2015 (Thu) 12:03:52

by Jeremy

hey, guys.
I'm confused that why you two just use 'update' for 'outtyp' in the DOS input file. If I remember correctly, it should be 'update for go,quit for dos', right?

[Re:05] plotting DOS

Posted on : September 10, 2015 (Thu) 12:36:57

by Hitoshi

Hello Jeremy,

> it should be 'update for go, quit for dos', right?
Yes. It works fine for almost all calculations.

Exactly speaking, "outtyp" field is read only for "go" calculation.
If "update" is written for "dos" calculation, it will be neglected automatically.
Therefore, you do not need to worry about it.

Hitoshi

[Re:06] plotting DOS

Posted on : September 10, 2015 (Thu) 13:35:32

by Jeremy

I got it !
you are so nice.

[Re:07] plotting DOS

Posted on : September 10, 2015 (Thu) 19:55:28

by Jeremy

Hi Hitoshi

I also got a problem in 'dos' calulation.

ZnTIP2 is indirect gap compound, with about 1.1 eV, as seen in VASP dos calculation results. But in KKR calculation, it shows ZnTIP2 is conductor，there is no gap at Fermi level. Maybe I make some mistakes in the calculation, I check my input file several times, but nothing.

Could you help me?

*************************************************************
ZnTiP2
SG:122
a=b=10.4636, c/a=2
Zn(0,0,0)
Ti (0.5,0.5,0)
P (0.25,0.25,0.125)
*************************************************************
INPUT:
c------------------------------------------------------------
go data/ZnTiP2
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamm
bct 10.4636 2 1 90 90 90
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw nmag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.02
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Zn 1 1 0 2 30 100
Ti 1 1 0 3 81 100
P 1 1 0 2 15 100
c------------------------------------------------------------
c natm
3
c------------------------------------------------------------
c atmicx atmtyp
0.00 0.00 0.00 Zn
0.50 0.50 0.00 Ti
0.25 0.25 0.125 P
c------------------------------------------------------------

c------------------------------------------------------------
dos data/ZnTiP2
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamm
bct 10.4636 2 1 90 90 90
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 1 0.02
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Zn 1 1 0 2 30 100
Ti 1 1 0 3 81 100
P 1 1 0 2 15 100
c------------------------------------------------------------
c natm
3
c------------------------------------------------------------
c atmicx atmtyp
0.00 0.00 0.00 Zn
0.50 0.50 0.00 Ti
0.25 0.25 0.125 P
c------------------------------------------------------------

[Re:08] plotting DOS

Posted on : September 11, 2015 (Fri) 12:24:11

by Hitoshi

Hello Jeremy,

There are only 3 atoms in the atomic position field of your input file (natm=3), although ZnTiP2 contains 4 atoms.
natm should be equal to the integral multiple of the chemical formula.
You must specify all atomic positions in the basis.

Also, atomic number of Ti(titanium) is 22. 81 is Tl(thallium).
Which is correct?

Hitoshi

[Re:09] plotting DOS

Posted on : September 11, 2015 (Fri) 22:26:13

by Jeremy

Hi Hitoshi,

'anclr' for Ti should be 22 indeed.

The 'natm' is the number of atoms of basis, and thus the 'atmicx' are corresponding to the atomic position of the atoms of basis.
Is this right?

The atomic positions of the atoms of basis in the unit cell are as fellow.

Zn(0,0,0); Ti (0.5,0.5,0); P(0.25,0.25,0.125)

And the fellowing are all the atoms in the unit cell
Zn
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
Ti
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
P
0.25000000 0.25000000 0.12500000
0.25000000 0.75000000 0.87500000
0.75000000 0.75000000 0.12500000
0.75000000 0.25000000 0.87500000
0.75000000 0.75000000 0.62500000
0.75000000 0.25000000 0.37500000
0.25000000 0.25000000 0.62500000
0.25000000 0.75000000 0.37500000

In the fact, the 2 P are belong to the same atom of basis.

So what do think?

[Re:10] plotting DOS

Posted on : September 12, 2015 (Sat) 18:37:11

by Hitoshi

Hello Jeremy,

One possible solution is to calculate ZnTiP2 as a simple tetragonal (st) crystal considering with all atomic positions within the (conventional) unit cell. But, it may requires large computational resources.

c------------------------------------------------------------
go data/ZnTiP2-st
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamm
st 10.4636 2 1 90 90 90
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.02
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Zn 1 1 0 2 30 100
Ti 1 1 0 2 22 100
P 1 1 0 2 15 100
c------------------------------------------------------------
c natm
16
c------------------------------------------------------------
c atmicx atmtyp
0.00000000 0.00000000 0.00000000 Zn
0.00000000 0.50000000 0.25000000 Zn
0.50000000 0.50000000 0.50000000 Zn
0.50000000 0.00000000 0.75000000 Zn
0.50000000 0.50000000 0.00000000 Ti
0.50000000 0.00000000 0.25000000 Ti
0.00000000 0.00000000 0.50000000 Ti
0.00000000 0.50000000 0.75000000 Ti
0.25000000 0.25000000 0.12500000 P
0.25000000 0.75000000 0.87500000 P
0.75000000 0.75000000 0.12500000 P
0.75000000 0.25000000 0.87500000 P
0.75000000 0.75000000 0.62500000 P
0.75000000 0.25000000 0.37500000 P
0.25000000 0.25000000 0.62500000 P
0.25000000 0.75000000 0.37500000 P
c------------------------------------------------------------




Another possibility is to use body-centered tetoragonal (bct) Bravais lattice with basis.
In other words, bct have 2 lattice point in the conventional unit cell, whereas st have 1. Thus, bct lattice and st lattice require 8 and 16 atoms in the basis in order to represent ZnTiP2 structure, respectively.

I have calculated following input file. The result shows very small (about 0.02 Ry) bandgap.

c------------------------------------------------------------
go data/ZnTiP2-bct
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamm
bct 10.4636 2 1 90 90 90
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.0001 1.5 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.02
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Zn 1 1 0 2 30 100
Ti 1 1 0 2 22 100
P 1 1 0 2 15 100
c------------------------------------------------------------
c natm
8
c------------------------------------------------------------
c atmicx atmtyp
0.0 0.0 0.0 Zn
0.0 1/2 1/4 Zn
1/2 1/2 0.0 Ti
1/2 0.0 1/4 Ti
1/4 1/4 1/8 P
3/4 3/4 1/8 P
3/4 1/4 3/8 P
1/4 3/4 3/8 P
c------------------------------------------------------------

Actually I have little confidence in my input files, because I have limited experience in such a complicated system... So please be careful to check the atomic positions.

# And also, lattice constant "a" should be given in Bohr (not Angstrom). Is it ok?

Hitoshi

[Re:11] plotting DOS

Posted on : September 14, 2015 (Mon) 20:26:43

by Jeremy

Hi Hitoshi,

What you said is very enlightening to me !

I am going to try with the two solutions both, and will share the results with you at the first time.

# And also, lattice constant "a" should be given in Bohr (not Angstrom). Is it ok?

Yeah, the lattice constans were given in Bohr.

[Re:12] plotting DOS

Posted on : September 21, 2015 (Mon) 19:45:33

by Jeremy

Hi Hitoshi,

Thanks for your advices !

I also get a small (about 0.02 Ry) bandgap when I use bct for brvtyp, and the bandgap is about 0.29 eV in my VASP calculations, the two gap data are quite close ! I am checking the differences between my VASP calculation and the former VASP bandgap date which was provided.

I failed when I calculated ZnTiP2 as a simple tetragonal (st) crysta, the program said something like 'too many atoms'. What should I do?

One more question, if I use 'srals' for 'reltyp', the program will calculate the case with spin-orbit coupling, is that right?

[Re:13] plotting DOS

Posted on : September 23, 2015 (Wed) 20:13:45

by Hitoshi

Hi Jeremy,

> 'too many atoms'.

Please edit source/specx.f and do make in order to re-compile the excutable.
In case of st-ZnTiP2, natmmx must be higher than 16, ncnpmx must be higher than 3, msizemx must be higher than 144 and ...

Please refer to the Table 2 of the manual
ttp://kkr.phys.sci.osaka-u.ac.jp/pdf/akaikkr.pdf
and following thread of this BBS for further information.
ttp://kkr.phys.sci.osaka-u.ac.jp/bbs/thread.cgi?id=236


> One more question, if I use 'srals' for 'reltyp', the program will calculate the case with spin-orbit coupling, is that right?

Yes.
Note that srals calculation takes longer time than sra calculation (usually more than about 3 times).

Hitoshi

[Re:14] plotting DOS

Posted on : September 24, 2015 (Thu) 11:46:58

by Jeremy

Hi Hitoshi,
I got it, thank you so much!