i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 20, 2014 (Thu) 22:17:51

by bibicha

please help me to fix this error in my output i got this (rr in genrpt...nrpt too large) how can i fix this???

[Re:01] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 21, 2014 (Fri) 09:06:03

by Hitoshi GOMI

Hi bibicha,

The input file or parameters in source/specx.f (natmmx, ncnpmx, etc.) might be incorrect.
Please copy and paste them. I might help you.

Hitoshi

[Re:02] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 24, 2014 (Mon) 05:20:10

by bibicha

Hi Hitoshi

First of all thank you for your answer.

this is the first part of my specx.f:

--------------------------------------------------------------------

implicit real*8 (a-h,o-z)
parameter

& (natmmx=22, ncmpmx=12, msizmx=198, mxlmx=4, nk1x=550, nk3x=21,

& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)

c
c--- the following part is used for all cases.
parameter

& (lengx=msex, ndmx=natmmx*(natmmx-1)+1, mxlfac=5-mxlmx,

& lastmx=2900d0/3d0**mxlfac, ntypmx=ncmpmx, nkmx=nk1x+nk3x)


and this is my input:

go fes

fcc 5.32, , , , , ,

0.001 2.5 nrl mjw mag
init
update 5 200 0.01

2

Fe 1 0 0 3 26 100

S 1 0 0 2 16 100

8

2.6600a 0.0000b 0.0000c S

0.0000a 2.6600b 0.0000c S

2.6600a 5.3200b 0.0000c S

5.3200a 2.6600b 0.0000c S

0.7849a 0.7849b 0.0000c Fe

1.8783a 3.4303b 0.0000c Fe

3.4490a 1.8751b 0.0000c Fe

4.5351a 4.5351b 0.0000c Fe


the structrure on which I work is Fe2S, the unit cell is a square with 8 atoms.

I manually calculated the positions I do not know if the code can relax, is that possible?

Bibicha

[Re:03] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 25, 2014 (Tue) 21:21:32

by Hitoshi GOMI

Hi Bibicha,

> the structrure on which I work is Fe2S, the unit cell is a square with 8 atoms.

I do not know the structure of the Fe2S component. Do you mean FeS2 pyrite?
But the input file seems to have FeS chemical formula.
Also, what does "square" means? Cubic lattice? or 2D crystal?

Anyway, atomic positions may be incorrect.
The lattice point is specified with the Cartesian coordinate or or with the primitive vector.
In either case, prefactor should be smaller than one, otherwise, the atom goes out of the unit cell.

Hitoshi

[Re:04] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 26, 2014 (Wed) 02:52:26

by bibicha

hi Hitoshi

the structure is a two-dimensional pentagonal crystal (pentagon Fe2S), and "square" means a cubic lattice sorry for my english.

I calculated the coordinates in angstrom I have converted them to crystal?

In the article on which I work I have the distance and angle between Atoms I based on this data to calculated the coordinates I dont know if there is a another method to do this calculation.

thanks for your help

Bibicha

[Re:05] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 26, 2014 (Wed) 20:09:10

by Hitoshi GOMI

Hi Bibicha,

Now I understood the crystal structure of two-dimensional pentagonal Fe2S. The structure is illustrated in Tang et al. (2014, Journal of applied physics), right?

But, I have never tried to calculate 2d crystals...

As far as I know, AkaiKKR is assuming the periodic boundary condition. Thus, it can not treat single 2D-crystal layer. Instead, the following input file describes periodically-repeated layers. I hope it will help you, but not certain. If you will use this, you would have to do more improvement...

go data/fe2s
sc 10.05, , , , , ,
0.001 2.5 nrl mjw mag init
update 5 200 0.02
6
FeA 1 0 0 2 26 100
FeB 1 0 0 2 26 100
FeC 1 0 0 2 26 100
FeD 1 0 0 2 26 100
SI 1 0 0 2 16 100
SJ 1 0 0 2 16 100
6
0.3531x 0.6448y 0.0000z FeA
0.6483x 0.3525y 0.0000z FeB
0.1475x 0.1475y 0.0000z FeC
0.8525x 0.8525y 0.0000z FeD
0.0000x 0.5000y 0.0000z SI
0.5000x 0.0000y 0.0000z SJ

Hitoshi

[Re:06] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : December 09, 2014 (Tue) 20:58:14

by bibicha

hi Hitoshi,
thank you
the article is "two dimensional pentagonal crystals and possible spin-polarized Dirac dispersion relations" JOURNAL OF APPLIED PHYSICS 115, 113702 (2014), the article gives 5.32 as a value for the lattice constant why do you put 10.05?
i understood why there are just 6 coordinates but How did you calculate the coordinates??
there is a software which calculates the exact coordinates of the stucture from the parameter and the given angle in the article? I already have a lot of software such as xcrysden you must already have the input and whta im trying to do, for exemple the software "Diamand" ..... there is any software can just designed the structure from the parameter and the angles that are already given in the article ??
I have already done touring the code I have this error I have not Understood what it is?

nl cnf energy
-----------------------------------
1s 2.000 -175.6955
2s 2.000 -15.5141
2p 6.000 -11.6175
3s 2.000 -1.3486
3p 4.000 -0.6185



***wrn in mkemap...type not appears
type= 6
***err in potenv...type not found

sorry for the inconvenience and thank you for your help

Bibicha

[Re:07] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : December 17, 2014 (Wed) 00:56:15

by Hitoshi GOMI

Hi Bibicha,

> why do you put 10.05?

The lattice parameter should be given in the atomic units (1 bohr = 0.529 Angstrom).
5.32 / 0.529 = 10.05671

> i understood why there are just 6 coordinates but How did you calculate the coordinates??

I used your value, i.e., 0.3531 = 1.8783 / 5.32, 0.6483 = 3.4490 / 5.32, and ...

> Is there any software, which calculates the exact coordinates of the stucture from the parameter and the given angle in the article?

I do not know.
I have not calculated the crystal with complicated structure.

> I have this error I have not Understood what it is?
For example, in the following wrong input file, Cu2 "type" is defined, but not appears in any "position". You can find the correct input file for cu in the in directory of your system.

go data/cu
fcc 6.76 1.0 1.0, , , ,
0.001 1.0 sra gga91 nmag 2nd
update 4 40 0.02
2
Cu1 1 0 0 3 29 100
Cu2 1 0 0 3 29 100
1
0.00000 0.00000 0.00000 Cu1

Hitoshi

[Re:08] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : January 06, 2015 (Tue) 21:33:07

by bibicha

hi hitoshi
thank you so mush
bibicha

[Re:09] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : January 16, 2015 (Fri) 19:55:28

by bibicha

ho hitoshi,
what are the informations that i can get from the output file of kkr code??
all what i know is the total energy what else??
can you help me please.
bibicha