[Re:02] I want to calculate DOS

Posted on : January 14, 2017 (Sat) 18:09:05

by ARUON

Hello dear Hitoshi Gomi, thank you very much for your help, I made modifications on specx regarding "natmmx" and I always find problems in the output it gives me errors.
14-Jan-2017
9:05:09
meshr mse ng mxl
400 201 15 4



data read in
go=dos file=data/DyNi4Si
brvtyp=bso a= 9.53915 c/a= 0.78248 b/a= 1.62454
alpha= 90.0 beta= 90.0 gamma= 90.0
edelt= 1.0E-03 ewidth= 1.200 reltyp=nrl sdftyp=vwn
magtyp=nmag
record=2nd outtyp=quit bzqlty=1
maxitr= 1 pmix= 0.02000
ntyp= 6 natm= 6 ncmpx= 6


complex energy mesh
1( -0.9000, 0.0010) 2( -0.8940, 0.0010) 3( -0.8880, 0.0010)
4( -0.8820, 0.0010) 5( -0.8760, 0.0010) 6( -0.8700, 0.0010)
7( -0.8640, 0.0010) 8( -0.8580, 0.0010) 9( -0.8520, 0.0010)
10( -0.8460, 0.0010) 11( -0.8400, 0.0010) 12( -0.8340, 0.0010)
13( -0.8280, 0.0010) 14( -0.8220, 0.0010) 15( -0.8160, 0.0010)
16( -0.8100, 0.0010) 17( -0.8040, 0.0010) 18( -0.7980, 0.0010)
19( -0.7920, 0.0010) 20( -0.7860, 0.0010) 21( -0.7800, 0.0010)
22( -0.7740, 0.0010) 23( -0.7680, 0.0010) 24( -0.7620, 0.0010)
25( -0.7560, 0.0010) 26( -0.7500, 0.0010) 27( -0.7440, 0.0010)
28( -0.7380, 0.0010) 29( -0.7320, 0.0010) 30( -0.7260, 0.0010)
31( -0.7200, 0.0010) 32( -0.7140, 0.0010) 33( -0.7080, 0.0010)
34( -0.7020, 0.0010) 35( -0.6960, 0.0010) 36( -0.6900, 0.0010)
37( -0.6840, 0.0010) 38( -0.6780, 0.0010) 39( -0.6720, 0.0010)
40( -0.6660, 0.0010) 41( -0.6600, 0.0010) 42( -0.6540, 0.0010)
43( -0.6480, 0.0010) 44( -0.6420, 0.0010) 45( -0.6360, 0.0010)
46( -0.6300, 0.0010) 47( -0.6240, 0.0010) 48( -0.6180, 0.0010)
49( -0.6120, 0.0010) 50( -0.6060, 0.0010) 51( -0.6000, 0.0010)
52( -0.5940, 0.0010) 53( -0.5880, 0.0010) 54( -0.5820, 0.0010)
55( -0.5760, 0.0010) 56( -0.5700, 0.0010) 57( -0.5640, 0.0010)
58( -0.5580, 0.0010) 59( -0.5520, 0.0010) 60( -0.5460, 0.0010)
61( -0.5400, 0.0010) 62( -0.5340, 0.0010) 63( -0.5280, 0.0010)
64( -0.5220, 0.0010) 65( -0.5160, 0.0010) 66( -0.5100, 0.0010)
67( -0.5040, 0.0010) 68( -0.4980, 0.0010) 69( -0.4920, 0.0010)
70( -0.4860, 0.0010) 71( -0.4800, 0.0010) 72( -0.4740, 0.0010)
73( -0.4680, 0.0010) 74( -0.4620, 0.0010) 75( -0.4560, 0.0010)
76( -0.4500, 0.0010) 77( -0.4440, 0.0010) 78( -0.4380, 0.0010)
79( -0.4320, 0.0010) 80( -0.4260, 0.0010) 81( -0.4200, 0.0010)
82( -0.4140, 0.0010) 83( -0.4080, 0.0010) 84( -0.4020, 0.0010)
85( -0.3960, 0.0010) 86( -0.3900, 0.0010) 87( -0.3840, 0.0010)
88( -0.3780, 0.0010) 89( -0.3720, 0.0010) 90( -0.3660, 0.0010)
91( -0.3600, 0.0010) 92( -0.3540, 0.0010) 93( -0.3480, 0.0010)
94( -0.3420, 0.0010) 95( -0.3360, 0.0010) 96( -0.3300, 0.0010)
97( -0.3240, 0.0010) 98( -0.3180, 0.0010) 99( -0.3120, 0.0010)
100( -0.3060, 0.0010) 101( -0.3000, 0.0010) 102( -0.2940, 0.0010)
103( -0.2880, 0.0010) 104( -0.2820, 0.0010) 105( -0.2760, 0.0010)
106( -0.2700, 0.0010) 107( -0.2640, 0.0010) 108( -0.2580, 0.0010)
109( -0.2520, 0.0010) 110( -0.2460, 0.0010) 111( -0.2400, 0.0010)
112( -0.2340, 0.0010) 113( -0.2280, 0.0010) 114( -0.2220, 0.0010)
115( -0.2160, 0.0010) 116( -0.2100, 0.0010) 117( -0.2040, 0.0010)
118( -0.1980, 0.0010) 119( -0.1920, 0.0010) 120( -0.1860, 0.0010)
121( -0.1800, 0.0010) 122( -0.1740, 0.0010) 123( -0.1680, 0.0010)
124( -0.1620, 0.0010) 125( -0.1560, 0.0010) 126( -0.1500, 0.0010)
127( -0.1440, 0.0010) 128( -0.1380, 0.0010) 129( -0.1320, 0.0010)
130( -0.1260, 0.0010) 131( -0.1200, 0.0010) 132( -0.1140, 0.0010)
133( -0.1080, 0.0010) 134( -0.1020, 0.0010) 135( -0.0960, 0.0010)
136( -0.0900, 0.0010) 137( -0.0840, 0.0010) 138( -0.0780, 0.0010)
139( -0.0720, 0.0010) 140( -0.0660, 0.0010) 141( -0.0600, 0.0010)
142( -0.0540, 0.0010) 143( -0.0480, 0.0010) 144( -0.0420, 0.0010)
145( -0.0360, 0.0010) 146( -0.0300, 0.0010) 147( -0.0240, 0.0010)
148( -0.0180, 0.0010) 149( -0.0120, 0.0010) 150( -0.0060, 0.0010)
151( 0.0000, 0.0010) 152( 0.0060, 0.0010) 153( 0.0120, 0.0010)
154( 0.0180, 0.0010) 155( 0.0240, 0.0010) 156( 0.0300, 0.0010)
157( 0.0360, 0.0010) 158( 0.0420, 0.0010) 159( 0.0480, 0.0010)
160( 0.0540, 0.0010) 161( 0.0600, 0.0010) 162( 0.0660, 0.0010)
163( 0.0720, 0.0010) 164( 0.0780, 0.0010) 165( 0.0840, 0.0010)
166( 0.0900, 0.0010) 167( 0.0960, 0.0010) 168( 0.1020, 0.0010)
169( 0.1080, 0.0010) 170( 0.1140, 0.0010) 171( 0.1200, 0.0010)
172( 0.1260, 0.0010) 173( 0.1320, 0.0010) 174( 0.1380, 0.0010)
175( 0.1440, 0.0010) 176( 0.1500, 0.0010) 177( 0.1560, 0.0010)
178( 0.1620, 0.0010) 179( 0.1680, 0.0010) 180( 0.1740, 0.0010)
181( 0.1800, 0.0010) 182( 0.1860, 0.0010) 183( 0.1920, 0.0010)
184( 0.1980, 0.0010) 185( 0.2040, 0.0010) 186( 0.2100, 0.0010)
187( 0.2160, 0.0010) 188( 0.2220, 0.0010) 189( 0.2280, 0.0010)
190( 0.2340, 0.0010) 191( 0.2400, 0.0010) 192( 0.2460, 0.0010)
193( 0.2520, 0.0010) 194( 0.2580, 0.0010) 195( 0.2640, 0.0010)
196( 0.2700, 0.0010) 197( 0.2760, 0.0010) 198( 0.2820, 0.0010)
199( 0.2880, 0.0010) 200( 0.2940, 0.0010) 201( 0.3000, 0.0010)

file to be accessed=data/DyNi4Si
created

lattice constant
bravais=bso a= 9.53915 c/a= 0.7825 b/a= 1.6245
alpha= 90.00 beta= 90.00 gamma= 90.00
unit cell volume= 551.70089(a.u.)
volume filling= 63.91 %

primitive translation vectors (in unit of a)
a=( 0.50000 -0.81227 0.00000)
b=( 0.50000 0.81227 0.00000)
c=( 0.00000 0.00000 0.78248)

reciprocal lattice vectors (in unit of 2*pi/a)
ga=( 1.00000 -0.61556 0.00000)
gb=( 1.00000 0.61556 -0.00000)
gc=( -0.00000 0.00000 1.27798)

type of site
type=Dy rmt= 0.34226 field= 0.000 lmxtyp= 3
component= 1 anclr= 66. conc= 1.0000
type=Ni rmt= 0.21252 field= 0.000 lmxtyp= 2
component= 1 anclr= 28. conc= 1.0000
type=Ni rmt= 0.37049 field= 0.000 lmxtyp= 2
component= 1 anclr= 28. conc= 1.0000
type=Ni rmt= 0.37049 field= 0.000 lmxtyp= 2
component= 1 anclr= 28. conc= 1.0000
type=Ni rmt= 0.37049 field= 0.000 lmxtyp= 2
component= 1 anclr= 28. conc= 1.0000
type=Si rmt= 0.26439 field= 0.000 lmxtyp= 2
component= 1 anclr= 14. conc= 1.0000

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=Dy
position= 0.00000000 0.55477936 0.00000000 type=Ni
position= 0.00000000 1.06975757 0.00000000 type=Ni
position= 0.25000000 0.40613423 0.39124190 type=Ni
position= -0.25000000 0.40613423 0.39124190 type=Ni
position= 0.00000000 0.81226847 0.39124190 type=Si

***wrn in spmain...eof detected; data generated
***msg in spmain...new ew, ez generated
ew= 0.40000 ez= 0.80300

preta= 0.32810 eta= 0.32810

symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2'*6
g 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
u 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

last= 964 np= 57 nt= 281 nrpt= 263 nk= 6 nd= 31

itr= 1 rms error = 0.287
itr= 2 rms error = -0.633
itr= 3 rms error = -0.803
itr= 4 rms error = -1.154
itr= 5 rms error = -1.652
itr= 6 rms error = -2.109
itr= 7 rms error = -2.296
itr= 8 rms error = -3.109
itr= 9 rms error = -4.058
itr= 10 rms error = -3.784
itr= 11 rms error = -4.001
itr= 12 rms error = -5.190
itr= 13 rms error = -4.958
itr= 14 rms error = -5.349
itr= 15 rms error = -5.681
itr= 16 rms error = -6.392
interval= 16 cpu time= 0.02 sec

nl cnf energy
-----------------------------------
1s 2.000 -3686.4951
2s 2.000 -590.7330
2p 6.000 -563.1633
3s 2.000 -130.6527
3p 6.000 -118.2373
3d 10.000 -95.0263
4s 2.000 -25.1598
4p 6.000 -20.2456
4d 10.000 -11.4304
5s 2.000 -3.1560
5p 6.000 -1.8664
4f 10.000 -0.5892
6s 2.000 -0.3344



itr= 1 rms error = 0.455
itr= 2 rms error = -0.218
itr= 3 rms error = -0.727
itr= 4 rms error = -1.001
itr= 5 rms error = -1.720
itr= 6 rms error = -1.729
itr= 7 rms error = -2.301
itr= 8 rms error = -3.096
itr= 9 rms error = -3.386
itr= 10 rms error = -3.501
itr= 11 rms error = -4.377
itr= 12 rms error = -4.413
itr= 13 rms error = -5.048
itr= 14 rms error = -5.629
itr= 15 rms error = -6.068
interval= 15 cpu time= 0.01 sec

nl cnf energy
-----------------------------------
1s 2.000 -595.8142
2s 2.000 -70.7051
2p 6.000 -61.8163
3s 2.000 -7.9863
3p 6.000 -5.2730
3d 8.000 -0.7806
4s 2.000 -0.5252



***wrn in mkemap...type not appears
type= 3
***wrn in mkemap...type not appears
type= 4
***wrn in mkemap...type not appears
type= 5
itr= 1 rms error = -0.135
itr= 2 rms error = -0.827
itr= 3 rms error = -1.153
itr= 4 rms error = -1.602
itr= 5 rms error = -2.020
itr= 6 rms error = -2.185
itr= 7 rms error = -3.067
itr= 8 rms error = -3.179
itr= 9 rms error = -3.654
itr= 10 rms error = -4.456
itr= 11 rms error = -4.475
itr= 12 rms error = -5.394
itr= 13 rms error = -5.401
itr= 14 rms error = -5.964
itr= 15 rms error = -6.359
interval= 15 cpu time= 0.01 sec

nl cnf energy
-----------------------------------
1s 2.000 -130.4744
2s 2.000 -10.2569
2p 6.000 -7.1371
3s 2.000 -0.8791
3p 2.000 -0.4047



***err in potenv...type not found

Please tell me what the problem is.
thank you in advance for your help