Queries about the parameter file

Posted on : July 25, 2016 (Mon) 15:06:30

by Ru

Dear Pro.Akai,

I wonder if the potential data, which is the input for the parameter file, is necessary for the DOS calculation? In addition, where can I find the corresponding potential data if I want to calculate the DOS of rock-salt SnTe?

Best regards,

Ru

[Re:05] Queries about the parameter file

Posted on : August 08, 2016 (Mon) 10:22:13

by Administrator

The output created by gpd is an input for gnuplot, and therefore is not readable format. Normally it is not used for as information for DOS. If you would like to see DOS as a numerical data, the output used as an input for god program is suitable. Then you can see correspondence between original DOS data and the output produced by god program.
The energy range can be changed simply by changing "ewidth". Also the position of the origin, i.e. the Fermi level, can be changed by changing the data "ref' given in the subroutine cemesr (source/cemesr.f).

[Re:04] Queries about the parameter file

Posted on : August 05, 2016 (Fri) 18:41:25

by Ru

Dear Pro.Akai,

Thanks for your kindness to reply my questions. I tried the command gpd and it did work smoothly. However, I'm confused about the result. Here is it,
-0.7475 16.44 -0.7500 0.03 0.11 0.94 0.02 0.24 0.07 0.01 0.01 10.70
-0.7425 18.43 -0.7450 0.03 0.17 1.05 0.02 0.36 0.09 0.01 0.02 15.61
-0.7375 17.06 -0.7400 0.04 0.16 0.97 0.02 0.37 0.09 0.01 0.01 14.18
-0.7325 15.92 -0.7350 0.04 0.17 0.93 0.02 0.42 0.08 0.01 0.01 15.07
-0.7275 16.04 -0.7300 0.06 0.13 0.98 0.03 0.32 0.08 0.01 0.01 13.41
-0.7225 15.83 -0.7250 0.06 0.14 0.98 0.03 0.34 0.08 0.00 0.01 13.88
-0.7175 15.12 -0.7200 0.05 0.12 0.84 0.03 0.29 0.09 0.00 0.01 12.94
-0.7125 17.97 -0.7150 0.06 0.13 0.78 0.03 0.29 0.08 0.01 0.01 13.07
-0.7075 17.89 -0.7100 0.07 0.14 0.83 0.03 0.34 0.09 0.01 0.01 16.05
-0.7025 20.58 -0.7050 0.07 0.14 0.77 0.04 0.31 0.09 0.01 0.01 16.39
-0.6975 21.04 -0.7000 0.08 0.14 0.73 0.04 0.32 0.09 0.01 0.01 17.44
-0.6925 23.24 -0.6950 0.08 0.16 0.69 0.04 0.35 0.09 0.01 0.01 18.58
-0.6875 30.11 -0.6900 0.17 0.18 0.75 0.07 0.39 0.09 0.01 0.02 25.14
-0.6825 28.41 -0.6850 0.17 0.20 0.81 0.09 0.45 0.09 0.02 0.02 26.97
-0.6775 31.10 -0.6800 0.14 0.22 0.74 0.10 0.46 0.08 0.02 0.01 25.26
-0.6725 27.76 -0.6750 0.14 0.21 0.74 0.09 0.52 0.08 0.02 0.01 25.75
-0.6675 28.01 -0.6700 0.12 0.21 0.72 0.08 0.52 0.08 0.02 0.01 25.18
-0.6625 25.20 -0.6650 0.12 0.20 0.61 0.09 0.53 0.09 0.01 0.01 22.27
-0.6575 22.68 -0.6600 0.12 0.17 0.51 0.09 0.48 0.11 0.01 0.01 21.77
-0.6525 23.51 -0.6550 0.15 0.18 0.43 0.10 0.46 0.10 0.01 0.01 20.08
-0.6475 23.83 -0.6500 0.11 0.20 0.42 0.10 0.54 0.11 0.01 0.01 23.20
-0.6425 22.12 -0.6450 0.13 0.18 0.37 0.10 0.47 0.10 0.01 0.01 20.55
-0.6375 23.94 -0.6400 0.12 0.20 0.33 0.12 0.56 0.10 0.01 0.01 21.02
-0.6325 21.35 -0.6350 0.07 0.17 0.32 0.08 0.51 0.12 0.01 0.01 22.33
-0.6275 24.78 -0.6300 0.09 0.19 0.28 0.08 0.51 0.11 0.01 0.01 21.73
-0.6225 22.89 -0.6250 0.06 0.15 0.23 0.06 0.44 0.13 0.00 0.01 20.21
-0.6175 23.72 -0.6200 0.05 0.16 0.18 0.05 0.43 0.12 0.00 0.01 18.12
-0.6125 21.83 -0.6150 0.06 0.22 0.19 0.06 0.62 0.12 0.00 0.01 24.08
-0.6075 13.89 -0.6100 0.03 0.20 0.15 0.04 0.57 0.10 0.00 0.01 19.21
-0.6025 10.38 -0.6050 0.02 0.21 0.14 0.03 0.64 0.11 0.00 0.00 9.78
and etc...

Can you explain what does all these collumns mean apart from the 1st collumn(I know it's energy level in eV)?
Another question is that would it be possible to extend the energy range? Since the result only shows the energy from -0.7475eV to 0.2475eV.

Best Regards,

Ru

[Re:03] Queries about the parameter file

Posted on : August 04, 2016 (Thu) 13:05:18

by Administrator

The steps to plot DOS is the following:
1) Perform self-consistent calculations ("go" mode). The the potential data will be stored in the file you specify in your input.
2) Calculate DOS by specifying "dos" instead of "go". It might be better to increase "bzqlty" valued to get a better quality of the plot. The potential file should be the same you used for the "go" mode. The output of the calculation must be redirected to another file. This can be done
specx < in/xxxx > out/xxxx
Here "in/xxxx" is the name of your input file and the file you store the DOS data
is out/xxxx (an arbitrary name).
3) Plot DOS using the command "gpd", which will be created by "make gpd":
gpd out/xxxx
Of course, your terminal should be prepared so that it works as an X terminal.

KKR administrator

[Re:02] Queries about the parameter file

Posted on : July 28, 2016 (Thu) 15:35:22

by Ru

Dear Pro.Akai,

As far as I have seen in the calcuation examples given in the installation pack, it seems that there is still a potential file indicated in the input parameter file when conducting the "go" function.

The calculation example is shown as the follows:

go data/feni
bcc 5.3056 , , , , , ,
0.001 1.2 nrl mjw mag init
update 4 80 0.024
FeNi 2 0 0 2 26 60
28 40
1
0 0 0 FeNi

Besides, according to the procedure you stated, after obtaining the "go" calculation result, will it directly serve as the potential file for the "dos" calculation or further revision on the file is needed in order to make it applicable?

Many thanks,

Ru

[Re:01] Queries about the parameter file

Posted on : July 27, 2016 (Wed) 14:40:41

by Hitoshi GOMI

Hello Ru,

> I wonder if the potential data, which is the input for the parameter file, is necessary for the DOS calculation?

Yes, basically.

> In addition, where can I find the corresponding potential data if I want to calculate the DOS of rock-salt SnTe?

In order to generate the potential file, you have to conduct "go" calculation before "dos" calculation.

Hitoshi