I want to calculate DOS

Posted on : January 10, 2017 (Tue) 00:03:30

by ARUON

Hello dear Dr I want to calculate DOS of a following compound but the program does not run I have an error message on the output which is the follwing: *** msg in specx ***msg in specx...natm too large. So please help me to correct this.
Thank you

[Re:08] I want to calculate DOS

Posted on : January 26, 2017 (Thu) 00:25:50

by ARUON

Dear professor Htoshi GOMI,
Thank you very much, it's good.
Cordially

[Re:07] I want to calculate DOS

Posted on : January 24, 2017 (Tue) 19:52:32

by Hitoshi GOMI

Hello ARUON,

(1) Increase or decrease ewidth to avoid the core state located at about -1.5 Ry
(2) Decrease mxl of Dy to 2. See also the following thread.
ttp://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=82

Hitoshi

c------------------------------------------------------------
go data/DyNi4Si
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bso 9.53915, 0.78248, 1.62454, , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.9 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 3 200 0.020
c------------------------------------------------------------
c ntyp
6
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Dy 1 1 0 2 66 100
Ni_1 1 1 0 2 28 100
Ni_2 1 1 0 2 28 100
Ni_3 1 1 0 2 28 100
Ni_4 1 1 0 2 28 100
Si 1 1 0 2 14 100
c------------------------------------------------------------
c natm
6
c------------------------------------------------------------
c atmicx atmtyp
0.00000000 0.00000000 0.00000000 Dy
0.00000000 0.55477936 0.00000000 Ni_1
0.00000000 1.06975757 0.00000000 Ni_2
0.25000000 0.40613423 0.39124190 Ni_3
-0.25000000 0.40613423 0.39124190 Ni_4
0.00000000 0.81226847 0.39124190 Si
c------------------------------------------------------------

[Re:06] I want to calculate DOS

Posted on : January 24, 2017 (Tue) 18:01:28

by ARUON

#---------------------------------- DyNi4Si ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
go data/DyNi4Si
bso 9.539147817748,0.782483805147,1.624536936152,90.0,90.0,90.0,
0.001 2.0 sra mjw mag 2nd
update 5 100 0.020
6
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Dy 1 0 0.0 3 66 100
Ni_1 1 0 0.0 2 28 100
Ni_2 1 0 0.0 2 28 100
Ni_3 1 0 0.0 2 28 100
Ni_4 1 0 0.0 2 28 100
Si 1 0 0.0 2 14 100
6
0.00000000 0.00000000 0.00000000 Dy
0.00000000 0.55477936 0.00000000 Ni_1
0.00000000 1.06975757 0.00000000 Ni_2
0.25000000 0.40613423 0.39124190 Ni_3
-0.25000000 0.40613423 0.39124190 Ni_4
0.00000000 0.81226847 0.39124190 Si
Here is my input file, thank's for your help
cordially

[Re:05] I want to calculate DOS

Posted on : January 24, 2017 (Tue) 17:10:30

by Hitoshi GOMI

Hello ARUON,

Please show me your input file.

Hitoshi

[Re:04] I want to calculate DOS

Posted on : January 23, 2017 (Mon) 20:17:36

by ARUON

Hello Dear HitishiGOMI and thank you very much for your help I fix the small problem of natm ... and I run the calculation of go and the system does not converge ... I shot the program 9 times and always it gives me No convergence what should I do then ??
Thank you in advance for your help

[Re:03] I want to calculate DOS

Posted on : January 14, 2017 (Sat) 20:46:41

by Hitoshi GOMI

Hello ARUON,

Conflicts are found in the names of types (sites).
Different site should have different name, such as Ni1, Ni2, ...

By the way, have you run the "go" calculation?
In order to calculate the dos, you have to get potential file.

Hitoshi

[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

[Re:01] I want to calculate DOS

Posted on : January 10, 2017 (Tue) 16:47:54

by Hitoshi GOMI

Hello ARUON,

The message "natm too large" means that the number of atoms (natm) in your input file is larger than the maximum number of atoms (natmmx), which is written in the source code (source/specx.f).

You can increase "natmmx" and make again to solve the problem.

Hitoshi